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: Si ThreeBodyBondOrder_PPM_PurjaPunMishin_2017_Si__MO_566683736730_000 diamond [5.433560132980347] Cell Size Min: 3 Cell Size Max: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Calculating Size 3 ... Step Time Energy fmax MDMin: 0 12:27:56 -987.946802 1.2343 MDMin: 1 12:27:56 -987.974159 0.8159 MDMin: 2 12:27:56 -988.029476 0.3404 MDMin: 3 12:27:57 -988.084671 0.9163 MDMin: 4 12:27:57 -988.114223 0.8717 MDMin: 5 12:27:57 -988.121316 0.8236 MDMin: 6 12:27:57 -988.129063 0.8197 MDMin: 7 12:27:57 -988.132221 0.8617 MDMin: 8 12:27:57 -988.133536 0.3206 MDMin: 9 12:27:58 -988.134509 0.1801 MDMin: 10 12:27:58 -988.135742 0.1661 MDMin: 11 12:27:58 -988.136949 0.1306 MDMin: 12 12:27:58 -988.137901 0.0928 MDMin: 13 12:27:59 -988.138864 0.0788 MDMin: 14 12:27:59 -988.139915 0.0916 MDMin: 15 12:28:00 -988.140713 0.0877 MDMin: 16 12:28:00 -988.141256 0.0580 MDMin: 17 12:28:00 -988.141805 0.0539 MDMin: 18 12:28:01 -988.142372 0.0638 MDMin: 19 12:28:01 -988.142748 0.0626 MDMin: 20 12:28:02 -988.142987 0.0423 MDMin: 21 12:28:02 -988.143241 0.0390 MDMin: 22 12:28:03 -988.143490 0.0527 MDMin: 23 12:28:04 -988.143632 0.0474 MDMin: 24 12:28:04 -988.143713 0.0308 MDMin: 25 12:28:05 -988.143803 0.0283 MDMin: 26 12:28:05 -988.143876 0.0433 MDMin: 27 12:28:06 -988.143901 0.0390 MDMin: 28 12:28:06 -988.143909 0.0225 MDMin: 29 12:28:07 -988.143906 0.0213 MDMin: 30 12:28:08 -988.143878 0.0356 MDMin: 31 12:28:09 -988.143847 0.0315 MDMin: 32 12:28:09 -988.143822 0.0163 MDMin: 33 12:28:10 -988.143760 0.0147 MDMin: 34 12:28:11 -988.143656 0.0276 MDMin: 35 12:28:11 -988.143595 0.0264 MDMin: 36 12:28:11 -988.143554 0.0114 MDMin: 37 12:28:12 -988.143477 0.0106 MDMin: 38 12:28:12 -988.143352 0.0163 MDMin: 39 12:28:13 -988.143270 0.0188 MDMin: 40 12:28:13 -988.143224 0.0083 MDMin: 41 12:28:14 -988.143140 0.0077 MDMin: 42 12:28:14 -988.143005 0.0111 MDMin: 43 12:28:15 -988.142914 0.0133 MDMin: 44 12:28:16 -988.142863 0.0061 MDMin: 45 12:28:16 -988.142787 0.0057 MDMin: 46 12:28:17 -988.142654 0.0073 MDMin: 47 12:28:17 -988.142553 0.0098 MDMin: 48 12:28:18 -988.142497 0.0048 MDMin: 49 12:28:18 -988.142439 0.0048 MDMin: 50 12:28:19 -988.142311 0.0047 MDMin: 51 12:28:20 -988.142174 0.0077 MDMin: 52 12:28:20 -988.142106 0.0055 MDMin: 53 12:28:21 -988.142058 0.0045 MDMin: 54 12:28:22 -988.141951 0.0044 MDMin: 55 12:28:22 -988.141804 0.0051 MDMin: 56 12:28:23 -988.141726 0.0050 MDMin: 57 12:28:23 -988.141678 0.0042 MDMin: 58 12:28:24 -988.141590 0.0042 MDMin: 59 12:28:24 -988.141454 0.0041 MDMin: 60 12:28:25 -988.141370 0.0041 MDMin: 61 12:28:25 -988.141323 0.0040 MDMin: 62 12:28:25 -988.141245 0.0040 MDMin: 63 12:28:25 -988.141120 0.0039 MDMin: 64 12:28:25 -988.141034 0.0039 MDMin: 65 12:28:25 -988.140985 0.0039 MDMin: 66 12:28:26 -988.140923 0.0039 MDMin: 67 12:28:27 -988.140810 0.0039 MDMin: 68 12:28:27 -988.140714 0.0039 MDMin: 69 12:28:28 -988.140661 0.0039 MDMin: 70 12:28:28 -988.140617 0.0039 MDMin: 71 12:28:28 -988.140508 0.0039 MDMin: 72 12:28:28 -988.140370 0.0039 MDMin: 73 12:28:28 -988.140306 0.0039 MDMin: 74 12:28:29 -988.140265 0.0039 MDMin: 75 12:28:29 -988.140187 0.0039 MDMin: 76 12:28:30 -988.140068 0.0039 MDMin: 77 12:28:30 -988.139995 0.0039 MDMin: 78 12:28:31 -988.139955 0.0039 MDMin: 79 12:28:31 -988.139887 0.0039 MDMin: 80 12:28:32 -988.139780 0.0038 MDMin: 81 12:28:33 -988.139706 0.0038 MDMin: 82 12:28:33 -988.139664 0.0038 MDMin: 83 12:28:33 -988.139611 0.0038 MDMin: 84 12:28:34 -988.139517 0.0038 MDMin: 85 12:28:35 -988.139436 0.0038 MDMin: 86 12:28:35 -988.139390 0.0037 MDMin: 87 12:28:36 -988.139351 0.0037 MDMin: 88 12:28:36 -988.139263 0.0037 MDMin: 89 12:28:37 -988.139156 0.0037 MDMin: 90 12:28:37 -988.139103 0.0037 MDMin: 91 12:28:38 -988.139069 0.0037 MDMin: 92 12:28:39 -988.138995 0.0036 MDMin: 93 12:28:39 -988.138888 0.0036 MDMin: 94 12:28:40 -988.138828 0.0036 MDMin: 95 12:28:40 -988.138796 0.0036 MDMin: 96 12:28:41 -988.138733 0.0036 MDMin: 97 12:28:41 -988.138636 0.0035 MDMin: 98 12:28:42 -988.138575 0.0035 MDMin: 99 12:28:43 -988.138541 0.0035 MDMin: 100 12:28:43 -988.138493 0.0035 MDMin: 101 12:28:44 -988.138412 0.0034 MDMin: 102 12:28:44 -988.138347 0.0034 MDMin: 103 12:28:45 -988.138310 0.0034 MDMin: 104 12:28:45 -988.138274 0.0034 MDMin: 105 12:28:46 -988.138202 0.0034 MDMin: 106 12:28:47 -988.138124 0.0033 MDMin: 107 12:28:47 -988.138082 0.0033 MDMin: 108 12:28:48 -988.138055 0.0033 MDMin: 109 12:28:48 -988.137986 0.0033 MDMin: 110 12:28:49 -988.137888 0.0033 MDMin: 111 12:28:49 -988.137836 0.0032 MDMin: 112 12:28:50 -988.137810 0.0032 MDMin: 113 12:28:50 -988.137616 0.2136 MDMin: 114 12:28:51 -988.139476 0.1157 MDMin: 115 12:28:51 -988.140780 0.0840 MDMin: 116 12:28:52 -988.140823 0.0596 MDMin: 117 12:28:52 -988.140759 0.0317 MDMin: 118 12:28:53 -988.140658 0.0269 MDMin: 119 12:28:53 -988.140527 0.0223 MDMin: 120 12:28:54 -988.140414 0.0162 MDMin: 121 12:28:54 -988.140319 0.0101 MDMin: 122 12:28:54 -988.140184 0.0078 MDMin: 123 12:28:54 -988.140039 0.0091 MDMin: 124 12:28:54 -988.139944 0.0050 MDMin: 125 12:28:55 -988.139861 0.0040 MDMin: 126 12:28:55 -988.139687 0.0034 MDMin: 127 12:28:55 -988.139509 0.0037 MDMin: 128 12:28:55 -988.139425 0.0031 MDMin: 129 12:28:55 -988.139355 0.0031 MDMin: 130 12:28:55 -988.139165 0.0029 MDMin: 131 12:28:55 -988.138894 0.0028 MDMin: 132 12:28:55 -988.138785 0.0028 MDMin: 133 12:28:56 -988.138718 0.0028 MDMin: 134 12:28:56 -988.138585 0.0027 MDMin: 135 12:28:57 -988.138374 0.0027 MDMin: 136 12:28:57 -988.138241 0.0026 MDMin: 137 12:28:58 -988.138172 0.0026 MDMin: 138 12:28:59 -988.138064 0.0026 MDMin: 139 12:28:59 -988.137884 0.0025 MDMin: 140 12:28:59 -988.137747 0.0025 MDMin: 141 12:29:00 -988.137672 0.0025 MDMin: 142 12:29:00 -988.137591 0.0025 MDMin: 143 12:29:01 -988.137435 0.0025 MDMin: 144 12:29:01 -988.137279 0.0024 MDMin: 145 12:29:02 -988.137194 0.0024 MDMin: 146 12:29:02 -988.137133 0.0024 MDMin: 147 12:29:03 -988.136985 0.0024 MDMin: 148 12:29:03 -988.136783 0.0023 MDMin: 149 12:29:04 -988.136678 0.0023 MDMin: 150 12:29:04 -988.136622 0.0023 MDMin: 151 12:29:04 -988.136500 0.0023 MDMin: 152 12:29:04 -988.136314 0.0023 MDMin: 153 12:29:05 -988.136199 0.0023 MDMin: 154 12:29:05 -988.136141 0.0023 MDMin: 155 12:29:06 -988.136055 0.0022 MDMin: 156 12:29:06 -988.135907 0.0022 MDMin: 157 12:29:07 -988.135786 0.0022 MDMin: 158 12:29:08 -988.135720 0.0022 MDMin: 159 12:29:08 -988.135658 0.0022 MDMin: 160 12:29:09 -988.135529 0.0022 MDMin: 161 12:29:09 -988.135384 0.0022 MDMin: 162 12:29:10 -988.135308 0.0022 MDMin: 163 12:29:10 -988.135259 0.0021 MDMin: 164 12:29:11 -988.135136 0.0021 MDMin: 165 12:29:12 -988.134954 0.0021 MDMin: 166 12:29:12 -988.134852 0.0021 MDMin: 167 12:29:13 -988.134804 0.0021 MDMin: 168 12:29:13 -988.134724 0.0021 MDMin: 169 12:29:14 -988.134587 0.0021 MDMin: 170 12:29:14 -988.134481 0.0021 MDMin: 171 12:29:15 -988.134425 0.0020 MDMin: 172 12:29:15 -988.134372 0.0020 MDMin: 173 12:29:16 -988.134257 0.0020 MDMin: 174 12:29:17 -988.134125 0.0020 MDMin: 175 12:29:17 -988.134058 0.0020 MDMin: 176 12:29:18 -988.134016 0.0020 MDMin: 177 12:29:19 -988.133911 0.0020 MDMin: 178 12:29:19 -988.133754 0.0020 MDMin: 179 12:29:20 -988.133665 0.0020 MDMin: 180 12:29:21 -988.133623 0.0020 MDMin: 181 12:29:21 -988.133555 0.0019 MDMin: 182 12:29:22 -988.133438 0.0019 MDMin: 183 12:29:23 -988.133345 0.0019 MDMin: 184 12:29:24 -988.133296 0.0019 MDMin: 185 12:29:25 -988.133250 0.0019 MDMin: 186 12:29:25 -988.133151 0.0019 MDMin: 187 12:29:26 -988.133036 0.0019 MDMin: 188 12:29:27 -988.132977 0.0019 MDMin: 189 12:29:28 -988.132941 0.0019 MDMin: 190 12:29:29 -988.132850 0.0019 MDMin: 191 12:29:29 -988.132714 0.0019 MDMin: 192 12:29:30 -988.132636 0.0019 MDMin: 193 12:29:31 -988.132599 0.0019 MDMin: 194 12:29:32 -988.132542 0.0019 MDMin: 195 12:29:32 -988.132441 0.0019 MDMin: 196 12:29:33 -988.132359 0.0019 MDMin: 197 12:29:34 -988.132316 0.0018 MDMin: 198 12:29:34 -988.132278 0.0018 MDMin: 199 12:29:35 -988.132192 0.0018 MDMin: 200 12:29:35 -988.132089 0.0018 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 988.960718 Iterations: 15 Function evaluations: 30 Formation Energy: 3.543196190204526 Migration Energy: 2.9460697420023507 Calculating Size 4 ... Step Time Energy fmax MDMin: 0 12:29:36 -2358.426341 1.2353 MDMin: 1 12:29:37 -2358.453749 0.8166 MDMin: 2 12:29:38 -2358.509202 0.3410 MDMin: 3 12:29:39 -2358.564632 0.9171 MDMin: 4 12:29:40 -2358.594358 0.8729 MDMin: 5 12:29:40 -2358.601541 0.8238 MDMin: 6 12:29:41 -2358.609490 0.8200 MDMin: 7 12:29:41 -2358.612850 0.8723 MDMin: 8 12:29:41 -2358.614341 0.3273 MDMin: 9 12:29:41 -2358.615492 0.1841 MDMin: 10 12:29:42 -2358.616946 0.1717 MDMin: 11 12:29:43 -2358.618378 0.1403 MDMin: 12 12:29:43 -2358.619531 0.1026 MDMin: 13 12:29:44 -2358.620703 0.0899 MDMin: 14 12:29:44 -2358.621992 0.1018 MDMin: 15 12:29:45 -2358.623013 0.1064 MDMin: 16 12:29:46 -2358.623739 0.0692 MDMin: 17 12:29:47 -2358.624470 0.0696 MDMin: 18 12:29:48 -2358.625238 0.0795 MDMin: 19 12:29:49 -2358.625796 0.0795 MDMin: 20 12:29:50 -2358.626179 0.0519 MDMin: 21 12:29:50 -2358.626576 0.0482 MDMin: 22 12:29:51 -2358.626990 0.0601 MDMin: 23 12:29:51 -2358.627276 0.0563 MDMin: 24 12:29:53 -2358.627465 0.0356 MDMin: 25 12:29:53 -2358.627667 0.0330 MDMin: 26 12:29:54 -2358.627876 0.0427 MDMin: 27 12:29:55 -2358.628010 0.0415 MDMin: 28 12:29:56 -2358.628094 0.0247 MDMin: 29 12:29:56 -2358.628183 0.0231 MDMin: 30 12:29:57 -2358.628270 0.0312 MDMin: 31 12:29:58 -2358.628317 0.0308 MDMin: 32 12:29:59 -2358.628341 0.0187 MDMin: 33 12:29:59 -2358.628363 0.0177 MDMin: 34 12:30:00 -2358.628375 0.0239 MDMin: 35 12:30:00 -2358.628371 0.0255 MDMin: 36 12:30:01 -2358.628362 0.0143 MDMin: 37 12:30:02 -2358.628343 0.0140 MDMin: 38 12:30:02 -2358.628306 0.0194 MDMin: 39 12:30:04 -2358.628271 0.0211 MDMin: 40 12:30:05 -2358.628243 0.0110 MDMin: 41 12:30:06 -2358.628200 0.0110 MDMin: 42 12:30:07 -2358.628134 0.0157 MDMin: 43 12:30:07 -2358.628078 0.0175 MDMin: 44 12:30:08 -2358.628039 0.0091 MDMin: 45 12:30:09 -2358.627984 0.0087 MDMin: 46 12:30:10 -2358.627899 0.0125 MDMin: 47 12:30:11 -2358.627830 0.0145 MDMin: 48 12:30:11 -2358.627784 0.0078 MDMin: 49 12:30:12 -2358.627726 0.0068 MDMin: 50 12:30:13 -2358.627632 0.0095 MDMin: 51 12:30:13 -2358.627551 0.0120 MDMin: 52 12:30:14 -2358.627499 0.0071 MDMin: 53 12:30:15 -2358.627445 0.0057 MDMin: 54 12:30:16 -2358.627346 0.0069 MDMin: 55 12:30:17 -2358.627248 0.0102 MDMin: 56 12:30:18 -2358.627190 0.0070 MDMin: 57 12:30:19 -2358.627146 0.0053 MDMin: 58 12:30:20 -2358.627039 0.0052 MDMin: 59 12:30:21 -2358.626896 0.0083 MDMin: 60 12:30:22 -2358.626826 0.0079 MDMin: 61 12:30:23 -2358.626783 0.0049 MDMin: 62 12:30:24 -2358.626700 0.0049 MDMin: 63 12:30:24 -2358.626573 0.0055 MDMin: 64 12:30:25 -2358.626493 0.0064 MDMin: 65 12:30:26 -2358.626449 0.0046 MDMin: 66 12:30:27 -2358.626377 0.0046 MDMin: 67 12:30:28 -2358.626260 0.0045 MDMin: 68 12:30:28 -2358.626176 0.0051 MDMin: 69 12:30:30 -2358.626130 0.0044 MDMin: 70 12:30:30 -2358.626072 0.0043 MDMin: 71 12:30:31 -2358.625966 0.0043 MDMin: 72 12:30:32 -2358.625872 0.0043 MDMin: 73 12:30:32 -2358.625820 0.0042 MDMin: 74 12:30:34 -2358.625779 0.0041 MDMin: 75 12:30:35 -2358.625675 0.0041 MDMin: 76 12:30:36 -2358.625538 0.0040 MDMin: 77 12:30:37 -2358.625473 0.0040 MDMin: 78 12:30:38 -2358.625434 0.0039 MDMin: 79 12:30:39 -2358.625360 0.0039 MDMin: 80 12:30:39 -2358.625244 0.0038 MDMin: 81 12:30:40 -2358.625170 0.0038 MDMin: 82 12:30:40 -2358.625131 0.0038 MDMin: 83 12:30:40 -2358.625070 0.0037 MDMin: 84 12:30:41 -2358.624969 0.0037 MDMin: 85 12:30:42 -2358.624893 0.0036 MDMin: 86 12:30:42 -2358.624850 0.0036 MDMin: 87 12:30:43 -2358.624804 0.0036 MDMin: 88 12:30:44 -2358.624713 0.0035 MDMin: 89 12:30:45 -2358.624624 0.0035 MDMin: 90 12:30:46 -2358.624576 0.0035 MDMin: 91 12:30:47 -2358.624542 0.0035 MDMin: 92 12:30:47 -2358.624454 0.0034 MDMin: 93 12:30:48 -2358.624330 0.0034 MDMin: 94 12:30:49 -2358.624269 0.0034 MDMin: 95 12:30:50 -2358.624236 0.0033 MDMin: 96 12:30:51 -2358.624176 0.0033 MDMin: 97 12:30:52 -2358.624077 0.0033 MDMin: 98 12:30:53 -2358.624010 0.0033 MDMin: 99 12:30:55 -2358.623974 0.0033 MDMin: 100 12:30:55 -2358.623931 0.0033 MDMin: 101 12:30:56 -2358.623848 0.0033 MDMin: 102 12:30:57 -2358.623771 0.0032 MDMin: 103 12:30:58 -2358.623731 0.0032 MDMin: 104 12:30:59 -2358.623701 0.0032 MDMin: 105 12:31:00 -2358.623623 0.0032 MDMin: 106 12:31:00 -2358.623508 0.0032 MDMin: 107 12:31:01 -2358.623451 0.0032 MDMin: 108 12:31:01 -2358.623423 0.0032 MDMin: 109 12:31:02 -2358.623372 0.0031 MDMin: 110 12:31:02 -2358.623286 0.0031 MDMin: 111 12:31:03 -2358.623224 0.0031 MDMin: 112 12:31:04 -2358.623193 0.0031 MDMin: 113 12:31:04 -2358.623159 0.0031 MDMin: 114 12:31:05 -2358.623087 0.0031 MDMin: 115 12:31:05 -2358.623008 0.0030 MDMin: 116 12:31:06 -2358.622937 0.2121 MDMin: 117 12:31:06 -2358.624742 0.1143 MDMin: 118 12:31:06 -2358.626016 0.0815 MDMin: 119 12:31:07 -2358.626070 0.0578 MDMin: 120 12:31:08 -2358.626016 0.0305 MDMin: 121 12:31:08 -2358.625921 0.0254 MDMin: 122 12:31:09 -2358.625791 0.0214 MDMin: 123 12:31:09 -2358.625683 0.0160 MDMin: 124 12:31:10 -2358.625596 0.0093 MDMin: 125 12:31:11 -2358.625455 0.0075 MDMin: 126 12:31:11 -2358.625303 0.0099 MDMin: 127 12:31:12 -2358.625215 0.0050 MDMin: 128 12:31:12 -2358.625141 0.0041 MDMin: 129 12:31:13 -2358.624953 0.0031 MDMin: 130 12:31:14 -2358.624714 0.0044 MDMin: 131 12:31:15 -2358.624625 0.0028 MDMin: 132 12:31:15 -2358.624559 0.0028 MDMin: 133 12:31:16 -2358.624400 0.0027 MDMin: 134 12:31:16 -2358.624170 0.0026 MDMin: 135 12:31:17 -2358.624061 0.0026 MDMin: 136 12:31:18 -2358.623997 0.0026 MDMin: 137 12:31:18 -2358.623861 0.0026 MDMin: 138 12:31:20 -2358.623653 0.0025 MDMin: 139 12:31:21 -2358.623530 0.0025 MDMin: 140 12:31:21 -2358.623467 0.0025 MDMin: 141 12:31:22 -2358.623351 0.0025 MDMin: 142 12:31:22 -2358.623166 0.0024 MDMin: 143 12:31:23 -2358.623044 0.0024 MDMin: 144 12:31:24 -2358.622978 0.0024 MDMin: 145 12:31:25 -2358.622887 0.0024 MDMin: 146 12:31:26 -2358.622731 0.0024 MDMin: 147 12:31:26 -2358.622603 0.0024 MDMin: 148 12:31:28 -2358.622532 0.0023 MDMin: 149 12:31:28 -2358.622463 0.0023 MDMin: 150 12:31:29 -2358.622324 0.0023 MDMin: 151 12:31:30 -2358.622173 0.0023 MDMin: 152 12:31:30 -2358.622092 0.0023 MDMin: 153 12:31:31 -2358.622039 0.0023 MDMin: 154 12:31:32 -2358.621904 0.0023 MDMin: 155 12:31:33 -2358.621705 0.0022 MDMin: 156 12:31:33 -2358.621597 0.0022 MDMin: 157 12:31:34 -2358.621546 0.0022 MDMin: 158 12:31:36 -2358.621452 0.0022 MDMin: 159 12:31:36 -2358.621296 0.0022 MDMin: 160 12:31:37 -2358.621185 0.0022 MDMin: 161 12:31:38 -2358.621128 0.0022 MDMin: 162 12:31:38 -2358.621065 0.0022 MDMin: 163 12:31:39 -2358.620938 0.0021 MDMin: 164 12:31:40 -2358.620807 0.0021 MDMin: 165 12:31:40 -2358.620740 0.0021 MDMin: 166 12:31:41 -2358.620695 0.0021 MDMin: 167 12:31:41 -2358.620576 0.0021 MDMin: 168 12:31:42 -2358.620400 0.0021 MDMin: 169 12:31:43 -2358.620303 0.0021 MDMin: 170 12:31:44 -2358.620258 0.0021 MDMin: 171 12:31:45 -2358.620184 0.0021 MDMin: 172 12:31:46 -2358.620054 0.0020 MDMin: 173 12:31:46 -2358.619953 0.0020 MDMin: 174 12:31:47 -2358.619901 0.0020 MDMin: 175 12:31:48 -2358.619853 0.0020 MDMin: 176 12:31:49 -2358.619744 0.0020 MDMin: 177 12:31:49 -2358.619613 0.0020 MDMin: 178 12:31:50 -2358.619548 0.0020 MDMin: 179 12:31:51 -2358.619509 0.0020 MDMin: 180 12:31:51 -2358.619414 0.0020 MDMin: 181 12:31:52 -2358.619274 0.0019 MDMin: 182 12:31:53 -2358.619192 0.0019 MDMin: 183 12:31:53 -2358.619153 0.0019 MDMin: 184 12:31:55 -2358.619088 0.0019 MDMin: 185 12:31:55 -2358.618979 0.0019 MDMin: 186 12:31:56 -2358.618895 0.0019 MDMin: 187 12:31:57 -2358.618851 0.0019 MDMin: 188 12:31:58 -2358.618806 0.0019 MDMin: 189 12:31:59 -2358.618714 0.0019 MDMin: 190 12:31:59 -2358.618616 0.0019 MDMin: 191 12:32:00 -2358.618565 0.0019 MDMin: 192 12:32:00 -2358.618531 0.0019 MDMin: 193 12:32:01 -2358.618444 0.0019 MDMin: 194 12:32:02 -2358.618316 0.0018 MDMin: 195 12:32:03 -2358.618244 0.0018 MDMin: 196 12:32:04 -2358.618211 0.0018 MDMin: 197 12:32:04 -2358.618154 0.0018 MDMin: 198 12:32:04 -2358.618058 0.0018 MDMin: 199 12:32:05 -2358.617984 0.0018 MDMin: 200 12:32:06 -2358.617946 0.0018 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2359.446155 Iterations: 16 Function evaluations: 32 Formation Energy: 3.5431810101922565 Migration Energy: 2.940627021815999 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:32:09 -4617.866354 1.2348 MDMin: 1 12:32:09 -4617.893738 0.8164 MDMin: 2 12:32:10 -4617.949167 0.3408 MDMin: 3 12:32:11 -4618.004593 0.9167 MDMin: 4 12:32:12 -4618.034289 0.8737 MDMin: 5 12:32:13 -4618.041466 0.8237 MDMin: 6 12:32:14 -4618.049405 0.8199 MDMin: 7 12:32:14 -4618.052764 0.8717 MDMin: 8 12:32:14 -4618.054256 0.3272 MDMin: 9 12:32:14 -4618.055411 0.1840 MDMin: 10 12:32:14 -4618.056873 0.1718 MDMin: 11 12:32:15 -4618.058320 0.1405 MDMin: 12 12:32:16 -4618.059490 0.1032 MDMin: 13 12:32:16 -4618.060682 0.0907 MDMin: 14 12:32:17 -4618.061999 0.1029 MDMin: 15 12:32:18 -4618.063053 0.1083 MDMin: 16 12:32:19 -4618.063810 0.0715 MDMin: 17 12:32:20 -4618.064575 0.0720 MDMin: 18 12:32:21 -4618.065384 0.0829 MDMin: 19 12:32:22 -4618.065983 0.0837 MDMin: 20 12:32:22 -4618.066403 0.0561 MDMin: 21 12:32:23 -4618.066837 0.0518 MDMin: 22 12:32:24 -4618.067297 0.0653 MDMin: 23 12:32:24 -4618.067626 0.0623 MDMin: 24 12:32:24 -4618.067851 0.0406 MDMin: 25 12:32:25 -4618.068090 0.0375 MDMin: 26 12:32:26 -4618.068345 0.0484 MDMin: 27 12:32:26 -4618.068521 0.0481 MDMin: 28 12:32:26 -4618.068637 0.0293 MDMin: 29 12:32:26 -4618.068761 0.0276 MDMin: 30 12:32:27 -4618.068893 0.0367 MDMin: 31 12:32:27 -4618.068979 0.0364 MDMin: 32 12:32:27 -4618.069031 0.0222 MDMin: 33 12:32:28 -4618.069085 0.0200 MDMin: 34 12:32:28 -4618.069140 0.0276 MDMin: 35 12:32:29 -4618.069170 0.0273 MDMin: 36 12:32:30 -4618.069184 0.0169 MDMin: 37 12:32:30 -4618.069195 0.0152 MDMin: 38 12:32:31 -4618.069199 0.0202 MDMin: 39 12:32:32 -4618.069193 0.0226 MDMin: 40 12:32:33 -4618.069184 0.0134 MDMin: 41 12:32:34 -4618.069168 0.0120 MDMin: 42 12:32:34 -4618.069140 0.0157 MDMin: 43 12:32:35 -4618.069108 0.0188 MDMin: 44 12:32:36 -4618.069083 0.0118 MDMin: 45 12:32:37 -4618.069053 0.0094 MDMin: 46 12:32:37 -4618.069003 0.0123 MDMin: 47 12:32:38 -4618.068951 0.0159 MDMin: 48 12:32:39 -4618.068915 0.0107 MDMin: 49 12:32:40 -4618.068880 0.0071 MDMin: 50 12:32:40 -4618.068814 0.0093 MDMin: 51 12:32:40 -4618.068743 0.0137 MDMin: 52 12:32:41 -4618.068697 0.0103 MDMin: 53 12:32:41 -4618.068662 0.0062 MDMin: 54 12:32:42 -4618.068583 0.0065 MDMin: 55 12:32:42 -4618.068481 0.0117 MDMin: 56 12:32:42 -4618.068425 0.0107 MDMin: 57 12:32:42 -4618.068389 0.0058 MDMin: 58 12:32:43 -4618.068311 0.0057 MDMin: 59 12:32:43 -4618.068195 0.0088 MDMin: 60 12:32:43 -4618.068129 0.0097 MDMin: 61 12:32:43 -4618.068091 0.0054 MDMin: 62 12:32:43 -4618.068017 0.0053 MDMin: 63 12:32:43 -4618.067903 0.0068 MDMin: 64 12:32:44 -4618.067830 0.0081 MDMin: 65 12:32:45 -4618.067790 0.0051 MDMin: 66 12:32:46 -4618.067726 0.0050 MDMin: 67 12:32:47 -4618.067621 0.0053 MDMin: 68 12:32:48 -4618.067543 0.0067 MDMin: 69 12:32:48 -4618.067499 0.0048 MDMin: 70 12:32:49 -4618.067448 0.0048 MDMin: 71 12:32:50 -4618.067351 0.0047 MDMin: 72 12:32:51 -4618.067261 0.0058 MDMin: 73 12:32:52 -4618.067211 0.0046 MDMin: 74 12:32:53 -4618.067173 0.0045 MDMin: 75 12:32:54 -4618.067077 0.0045 MDMin: 76 12:32:54 -4618.066942 0.0047 MDMin: 77 12:32:55 -4618.066877 0.0050 MDMin: 78 12:32:56 -4618.066841 0.0043 MDMin: 79 12:32:57 -4618.066773 0.0042 MDMin: 80 12:32:57 -4618.066663 0.0041 MDMin: 81 12:32:57 -4618.066590 0.0041 MDMin: 82 12:32:57 -4618.066551 0.0041 MDMin: 83 12:32:57 -4618.066500 0.0040 MDMin: 84 12:32:58 -4618.066406 0.0040 MDMin: 85 12:32:59 -4618.066324 0.0039 MDMin: 86 12:32:59 -4618.066280 0.0039 MDMin: 87 12:33:00 -4618.066244 0.0039 MDMin: 88 12:33:01 -4618.066155 0.0038 MDMin: 89 12:33:02 -4618.066037 0.0037 MDMin: 90 12:33:03 -4618.065980 0.0037 MDMin: 91 12:33:04 -4618.065947 0.0037 MDMin: 92 12:33:05 -4618.065881 0.0036 MDMin: 93 12:33:05 -4618.065778 0.0036 MDMin: 94 12:33:06 -4618.065715 0.0036 MDMin: 95 12:33:08 -4618.065682 0.0035 MDMin: 96 12:33:09 -4618.065628 0.0035 MDMin: 97 12:33:10 -4618.065540 0.0035 MDMin: 98 12:33:10 -4618.065475 0.0034 MDMin: 99 12:33:11 -4618.065439 0.0034 MDMin: 100 12:33:11 -4618.065398 0.0034 MDMin: 101 12:33:12 -4618.065321 0.0033 MDMin: 102 12:33:13 -4618.065247 0.0033 MDMin: 103 12:33:14 -4618.065206 0.0033 MDMin: 104 12:33:15 -4618.065177 0.0033 MDMin: 105 12:33:15 -4618.065102 0.0032 MDMin: 106 12:33:16 -4618.064998 0.0032 MDMin: 107 12:33:17 -4618.064946 0.0031 MDMin: 108 12:33:17 -4618.064918 0.0031 MDMin: 109 12:33:18 -4618.064863 0.0031 MDMin: 110 12:33:19 -4618.064775 0.0031 MDMin: 111 12:33:20 -4618.064719 0.0030 MDMin: 112 12:33:20 -4618.064690 0.0030 MDMin: 113 12:33:21 -4618.064649 0.0030 MDMin: 114 12:33:22 -4618.064576 0.0030 MDMin: 115 12:33:23 -4618.064517 0.0029 MDMin: 116 12:33:24 -4618.064485 0.0029 MDMin: 117 12:33:25 -4618.064455 0.0029 MDMin: 118 12:33:26 -4618.064390 0.0029 MDMin: 119 12:33:26 -4618.064149 0.2124 MDMin: 120 12:33:27 -4618.065954 0.1140 MDMin: 121 12:33:27 -4618.067226 0.0802 MDMin: 122 12:33:28 -4618.067295 0.0538 MDMin: 123 12:33:28 -4618.067252 0.0289 MDMin: 124 12:33:29 -4618.067160 0.0243 MDMin: 125 12:33:30 -4618.067029 0.0218 MDMin: 126 12:33:31 -4618.066933 0.0149 MDMin: 127 12:33:31 -4618.066854 0.0090 MDMin: 128 12:33:32 -4618.066699 0.0073 MDMin: 129 12:33:33 -4618.066534 0.0113 MDMin: 130 12:33:34 -4618.066455 0.0049 MDMin: 131 12:33:35 -4618.066389 0.0038 MDMin: 132 12:33:36 -4618.066206 0.0031 MDMin: 133 12:33:37 -4618.065934 0.0041 MDMin: 134 12:33:38 -4618.065831 0.0038 MDMin: 135 12:33:39 -4618.065768 0.0027 MDMin: 136 12:33:40 -4618.065644 0.0026 MDMin: 137 12:33:40 -4618.065444 0.0025 MDMin: 138 12:33:41 -4618.065318 0.0025 MDMin: 139 12:33:42 -4618.065254 0.0025 MDMin: 140 12:33:43 -4618.065151 0.0025 MDMin: 141 12:33:44 -4618.064980 0.0024 MDMin: 142 12:33:45 -4618.064853 0.0024 MDMin: 143 12:33:46 -4618.064785 0.0024 MDMin: 144 12:33:47 -4618.064707 0.0024 MDMin: 145 12:33:48 -4618.064559 0.0024 MDMin: 146 12:33:49 -4618.064417 0.0024 MDMin: 147 12:33:50 -4618.064341 0.0023 MDMin: 148 12:33:51 -4618.064284 0.0023 MDMin: 149 12:33:51 -4618.064143 0.0023 MDMin: 150 12:33:52 -4618.063950 0.0023 MDMin: 151 12:33:53 -4618.063852 0.0023 MDMin: 152 12:33:53 -4618.063800 0.0023 MDMin: 153 12:33:53 -4618.063691 0.0023 MDMin: 154 12:33:54 -4618.063521 0.0022 MDMin: 155 12:33:54 -4618.063416 0.0022 MDMin: 156 12:33:55 -4618.063363 0.0022 MDMin: 157 12:33:56 -4618.063282 0.0022 MDMin: 158 12:33:57 -4618.063145 0.0022 MDMin: 159 12:33:57 -4618.063035 0.0022 MDMin: 160 12:33:58 -4618.062976 0.0022 MDMin: 161 12:33:59 -4618.062918 0.0022 MDMin: 162 12:33:59 -4618.062798 0.0021 MDMin: 163 12:34:00 -4618.062667 0.0021 MDMin: 164 12:34:01 -4618.062600 0.0021 MDMin: 165 12:34:02 -4618.062555 0.0021 MDMin: 166 12:34:03 -4618.062441 0.0021 MDMin: 167 12:34:04 -4618.062273 0.0021 MDMin: 168 12:34:04 -4618.062181 0.0021 MDMin: 169 12:34:05 -4618.062139 0.0021 MDMin: 170 12:34:06 -4618.062058 0.0021 MDMin: 171 12:34:06 -4618.061925 0.0020 MDMin: 172 12:34:07 -4618.061832 0.0020 MDMin: 173 12:34:08 -4618.061785 0.0020 MDMin: 174 12:34:09 -4618.061731 0.0020 MDMin: 175 12:34:09 -4618.061623 0.0020 MDMin: 176 12:34:10 -4618.061514 0.0020 MDMin: 177 12:34:10 -4618.061459 0.0020 MDMin: 178 12:34:10 -4618.061421 0.0020 MDMin: 179 12:34:11 -4618.061320 0.0020 MDMin: 180 12:34:12 -4618.061170 0.0019 MDMin: 181 12:34:12 -4618.061088 0.0019 MDMin: 182 12:34:13 -4618.061051 0.0019 MDMin: 183 12:34:14 -4618.060988 0.0019 MDMin: 184 12:34:15 -4618.060878 0.0019 MDMin: 185 12:34:16 -4618.060792 0.0019 MDMin: 186 12:34:17 -4618.060749 0.0019 MDMin: 187 12:34:17 -4618.060709 0.0019 MDMin: 188 12:34:18 -4618.060618 0.0019 MDMin: 189 12:34:19 -4618.060505 0.0019 MDMin: 190 12:34:20 -4618.060450 0.0019 MDMin: 191 12:34:21 -4618.060417 0.0019 MDMin: 192 12:34:22 -4618.060339 0.0019 MDMin: 193 12:34:23 -4618.060223 0.0019 MDMin: 194 12:34:24 -4618.060155 0.0018 MDMin: 195 12:34:24 -4618.060123 0.0018 MDMin: 196 12:34:25 -4618.060067 0.0018 MDMin: 197 12:34:26 -4618.059975 0.0018 MDMin: 198 12:34:26 -4618.059906 0.0018 MDMin: 199 12:34:27 -4618.059871 0.0018 MDMin: 200 12:34:28 -4618.059831 0.0018 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4618.888005 Iterations: 15 Function evaluations: 30 Formation Energy: 3.54318000483363 Migration Energy: 2.9387431188142727 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [3, 2.9460697420023507, 3.543196190204526] [4, 2.940627021815999, 3.5431810101922565] [5, 2.9387431188142727, 3.54318000483363] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [2.9460697420023507, 2.940627021815999] Fitting Results: (array([2.93665531, 0.25418974]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [2.940627021815999, 2.9387431188142727] Fitting Results: (array([2.93676656, 0.24706925]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [2.9460697420023507, 2.940627021815999, 2.9387431188142727] Fitting Results: (array([2.93670301, 0.25272587]), array([9.93921827e-10]), 2, array([1.73240492, 0.02128544])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [3.543196190204526, 3.5431810101922565] Fitting Results: (array([3.54316993e+00, 7.08947600e-04]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [3.5431810101922565, 3.54318000483363] Fitting Results: (array([3.54317895e+00, 1.31850312e-04]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [3.543196190204526, 3.5431810101922565, 3.54318000483363] Fitting Results: (array([3.54317380e+00, 5.90304779e-04]), array([6.52874528e-12]), 2, array([1.73240492, 0.02128544])) Vacancy Migration Energy: [2.9367665648452466, 6.355937158053493e-05] Vacancy Formation Energy: [3.543178950031135, 5.151317790996757e-06] 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" 2.9367665648452466 "source-unit" "eV" "source-std-uncert-value" 6.355937158053493e-05 } "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" [ "diamond" ] } "host-a" { "source-value" 5.433560132980347 "source-unit" "angstrom" } "host-b" { "source-value" 5.433560132980347 "source-unit" "angstrom" } "host-c" { "source-value" 5.433560132980347 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } } { "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" 3.543178950031135 "source-unit" "eV" "source-std-uncert-value" 5.151317790996757e-06 } "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" [ "diamond" ] } "host-a" { "source-value" 5.433560132980347 "source-unit" "angstrom" } "host-b" { "source-value" 5.433560132980347 "source-unit" "angstrom" } "host-c" { "source-value" 5.433560132980347 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } "reservoir-cohesive-potential-energy" { "source-value" -37.03999942045957 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "diamond" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.433560132980347 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.433560132980347 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.433560132980347 "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" "Fd-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Si" ] } } ]