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: Ge Tersoff_LAMMPS_Tersoff_PRB39_1989_GeSi__MO_350526375143_001 diamond [5.6567472815499995] 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 22:22:52 -818.590737 6.1779 MDMin: 1 22:22:52 -818.598111 2.4455 MDMin: 2 22:22:52 -818.606977 5.2469 MDMin: 3 22:22:52 -818.611035 3.4174 MDMin: 4 22:22:52 -818.612712 1.8553 MDMin: 5 22:22:52 -818.616291 2.0293 MDMin: 6 22:22:52 -818.617627 1.5444 MDMin: 7 22:22:53 -818.619310 0.8403 MDMin: 8 22:22:53 -818.619937 1.0473 MDMin: 9 22:22:53 -818.620498 1.0276 MDMin: 10 22:22:53 -818.620991 0.8533 MDMin: 11 22:22:53 -818.621364 0.6925 MDMin: 12 22:22:53 -818.621642 0.6025 MDMin: 13 22:22:54 -818.621881 0.5568 MDMin: 14 22:22:54 -818.622073 0.5462 MDMin: 15 22:22:54 -818.622239 0.4774 MDMin: 16 22:22:54 -818.622366 0.4046 MDMin: 17 22:22:54 -818.622463 0.2921 MDMin: 18 22:22:54 -818.622549 0.2304 MDMin: 19 22:22:54 -818.622621 0.2883 MDMin: 20 22:22:55 -818.622682 0.2883 MDMin: 21 22:22:55 -818.622735 0.2121 MDMin: 22 22:22:55 -818.622775 0.1650 MDMin: 23 22:22:55 -818.622808 0.1286 MDMin: 24 22:22:55 -818.622839 0.0964 MDMin: 25 22:22:55 -818.622866 0.0729 MDMin: 26 22:22:55 -818.622886 0.0549 MDMin: 27 22:22:55 -818.622905 0.0416 MDMin: 28 22:22:55 -818.622923 0.0295 MDMin: 29 22:22:55 -818.622937 0.0233 MDMin: 30 22:22:55 -818.622948 0.0228 MDMin: 31 22:22:56 -818.622959 0.0222 MDMin: 32 22:22:56 -818.622970 0.0215 MDMin: 33 22:22:56 -818.622978 0.0243 MDMin: 34 22:22:56 -818.622984 0.0235 MDMin: 35 22:22:56 -818.622991 0.0240 MDMin: 36 22:22:56 -818.622997 0.0234 MDMin: 37 22:22:56 -818.623001 0.0235 MDMin: 38 22:22:56 -818.623005 0.0232 MDMin: 39 22:22:56 -818.623009 0.0229 MDMin: 40 22:22:56 -818.623012 0.0226 MDMin: 41 22:22:56 -818.623015 0.0224 MDMin: 42 22:22:56 -818.623017 0.0222 MDMin: 43 22:22:57 -818.623019 0.0219 MDMin: 44 22:22:57 -818.623021 0.0216 MDMin: 45 22:22:57 -818.623031 0.0219 MDMin: 46 22:22:57 -818.623037 0.0405 MDMin: 47 22:22:57 -818.623036 0.2148 MDMin: 48 22:22:57 -818.623036 0.8572 MDMin: 49 22:22:57 -818.623036 2.6245 MDMin: 50 22:22:57 -818.623036 4.0326 MDMin: 51 22:22:57 -818.623035 2.5259 MDMin: 52 22:22:58 -818.623035 0.5024 MDMin: 53 22:22:58 -818.623034 0.2980 MDMin: 54 22:22:58 -818.623033 0.2508 MDMin: 55 22:22:58 -818.623032 0.0924 MDMin: 56 22:22:58 -818.623031 0.2513 MDMin: 57 22:22:58 -818.623030 1.1510 MDMin: 58 22:22:58 -818.623030 1.5663 MDMin: 59 22:22:58 -818.623029 2.1502 MDMin: 60 22:22:59 -818.623029 0.8026 MDMin: 61 22:22:59 -818.623030 1.8191 MDMin: 62 22:22:59 -818.623030 2.9220 MDMin: 63 22:22:59 -818.623030 0.7694 MDMin: 64 22:22:59 -818.623031 0.5478 MDMin: 65 22:22:59 -818.623031 0.5628 MDMin: 66 22:22:59 -818.623031 0.9002 MDMin: 67 22:22:59 -818.623031 0.3377 MDMin: 68 22:22:59 -818.623032 0.2050 MDMin: 69 22:22:59 -818.623032 0.3235 MDMin: 70 22:23:00 -818.623032 0.7474 MDMin: 71 22:23:00 -818.623032 1.0221 MDMin: 72 22:23:00 -818.623032 0.3326 MDMin: 73 22:23:00 -818.623032 0.1907 MDMin: 74 22:23:00 -818.623032 0.2353 MDMin: 75 22:23:00 -818.623032 0.0278 MDMin: 76 22:23:00 -818.623033 0.1485 MDMin: 77 22:23:00 -818.623033 0.4461 MDMin: 78 22:23:00 -818.623033 0.8609 MDMin: 79 22:23:00 -818.623033 0.9053 MDMin: 80 22:23:01 -818.623033 0.3032 MDMin: 81 22:23:01 -818.623033 0.1866 MDMin: 82 22:23:01 -818.623033 0.3193 MDMin: 83 22:23:01 -818.623033 0.1023 MDMin: 84 22:23:01 -818.623033 0.3445 MDMin: 85 22:23:01 -818.623033 0.8809 MDMin: 86 22:23:01 -818.623033 1.2741 MDMin: 87 22:23:01 -818.623033 0.6676 MDMin: 88 22:23:01 -818.623033 0.2644 MDMin: 89 22:23:02 -818.623033 0.0956 MDMin: 90 22:23:02 -818.623033 0.5565 MDMin: 91 22:23:02 -818.623033 1.1558 MDMin: 92 22:23:02 -818.623033 1.2669 MDMin: 93 22:23:02 -818.623033 0.3142 MDMin: 94 22:23:02 -818.623033 0.2379 MDMin: 95 22:23:02 -818.623034 0.5823 MDMin: 96 22:23:02 -818.623034 0.6728 MDMin: 97 22:23:02 -818.623034 0.7301 MDMin: 98 22:23:02 -818.623034 0.2481 MDMin: 99 22:23:02 -818.623034 0.1487 MDMin: 100 22:23:02 -818.623034 0.2634 MDMin: 101 22:23:03 -818.623034 0.1065 MDMin: 102 22:23:03 -818.623034 0.3611 MDMin: 103 22:23:03 -818.623034 0.8340 MDMin: 104 22:23:03 -818.623034 1.0939 MDMin: 105 22:23:03 -818.623034 0.4171 MDMin: 106 22:23:03 -818.623034 0.2136 MDMin: 107 22:23:03 -818.623034 0.4515 MDMin: 108 22:23:03 -818.623034 0.5580 MDMin: 109 22:23:03 -818.623034 0.4137 MDMin: 110 22:23:04 -818.623034 0.3715 MDMin: 111 22:23:04 -818.623034 0.5880 MDMin: 112 22:23:04 -818.623034 0.7678 MDMin: 113 22:23:04 -818.623034 0.5994 MDMin: 114 22:23:04 -818.623034 0.2459 MDMin: 115 22:23:04 -818.623034 0.2358 MDMin: 116 22:23:04 -818.623034 0.5483 MDMin: 117 22:23:04 -818.623034 0.6674 MDMin: 118 22:23:04 -818.623034 0.4843 MDMin: 119 22:23:05 -818.623034 0.4076 MDMin: 120 22:23:05 -818.623034 0.7413 MDMin: 121 22:23:05 -818.623034 0.9409 MDMin: 122 22:23:05 -818.623034 0.6124 MDMin: 123 22:23:05 -818.623034 0.3599 MDMin: 124 22:23:05 -818.623034 0.3252 MDMin: 125 22:23:05 -818.623034 0.5529 MDMin: 126 22:23:05 -818.623034 0.7151 MDMin: 127 22:23:06 -818.623034 0.7923 MDMin: 128 22:23:06 -818.623034 0.8222 MDMin: 129 22:23:06 -818.623034 0.5032 MDMin: 130 22:23:06 -818.623034 0.2547 MDMin: 131 22:23:06 -818.623034 0.1846 MDMin: 132 22:23:06 -818.623034 0.5765 MDMin: 133 22:23:06 -818.623034 1.2734 MDMin: 134 22:23:06 -818.623034 1.5723 MDMin: 135 22:23:06 -818.623034 0.5718 MDMin: 136 22:23:06 -818.623034 0.2860 MDMin: 137 22:23:06 -818.623034 0.5103 MDMin: 138 22:23:07 -818.623034 0.6519 MDMin: 139 22:23:07 -818.623034 0.4229 MDMin: 140 22:23:07 -818.623034 0.4710 MDMin: 141 22:23:07 -818.623034 0.5971 MDMin: 142 22:23:07 -818.623034 0.4948 MDMin: 143 22:23:07 -818.623034 0.3107 MDMin: 144 22:23:07 -818.623034 0.3552 MDMin: 145 22:23:07 -818.623034 0.4750 MDMin: 146 22:23:07 -818.623034 0.6482 MDMin: 147 22:23:07 -818.623034 0.8992 MDMin: 148 22:23:07 -818.623034 0.8820 MDMin: 149 22:23:07 -818.623034 0.4510 MDMin: 150 22:23:08 -818.623034 0.2639 MDMin: 151 22:23:08 -818.623034 0.1919 MDMin: 152 22:23:08 -818.623034 0.1730 MDMin: 153 22:23:08 -818.623034 0.3571 MDMin: 154 22:23:08 -818.623034 0.8584 MDMin: 155 22:23:08 -818.623034 1.2766 MDMin: 156 22:23:08 -818.623034 1.0401 MDMin: 157 22:23:08 -818.623034 0.3700 MDMin: 158 22:23:08 -818.623034 0.2693 MDMin: 159 22:23:08 -818.623034 0.5236 MDMin: 160 22:23:08 -818.623034 0.6419 MDMin: 161 22:23:08 -818.623034 0.8374 MDMin: 162 22:23:09 -818.623034 0.7577 MDMin: 163 22:23:09 -818.623034 0.3167 MDMin: 164 22:23:09 -818.623034 0.1936 MDMin: 165 22:23:09 -818.623034 0.6452 MDMin: 166 22:23:09 -818.623034 0.8782 MDMin: 167 22:23:09 -818.623034 0.6581 MDMin: 168 22:23:09 -818.623034 0.3879 MDMin: 169 22:23:09 -818.623034 0.5609 MDMin: 170 22:23:09 -818.623034 1.0702 MDMin: 171 22:23:09 -818.623034 1.3026 MDMin: 172 22:23:10 -818.623034 0.4731 MDMin: 173 22:23:10 -818.623034 0.3202 MDMin: 174 22:23:10 -818.623034 0.8406 MDMin: 175 22:23:10 -818.623034 1.0594 MDMin: 176 22:23:10 -818.623034 0.5839 MDMin: 177 22:23:10 -818.623034 0.6106 MDMin: 178 22:23:10 -818.623034 0.8255 MDMin: 179 22:23:10 -818.623034 0.9316 MDMin: 180 22:23:11 -818.623034 0.4343 MDMin: 181 22:23:11 -818.623034 0.2200 MDMin: 182 22:23:11 -818.623034 0.5840 MDMin: 183 22:23:11 -818.623034 0.7403 MDMin: 184 22:23:11 -818.623034 0.5330 MDMin: 185 22:23:11 -818.623034 0.3484 MDMin: 186 22:23:11 -818.623034 0.2707 MDMin: 187 22:23:11 -818.623039 0.5987 MDMin: 188 22:23:12 -818.623080 1.2157 MDMin: 189 22:23:12 -818.623315 1.4571 MDMin: 190 22:23:12 -818.624247 0.5128 MDMin: 191 22:23:12 -818.628198 0.5568 MDMin: 192 22:23:12 -818.680410 2.0314 MDMin: 193 22:23:12 -819.383082 5.7742 MDMin: 194 22:23:12 -819.870486 5.6257 MDMin: 195 22:23:12 -819.915037 1.5275 MDMin: 196 22:23:12 -819.943806 0.8124 MDMin: 197 22:23:13 -819.960432 2.1713 MDMin: 198 22:23:13 -819.965154 0.6595 MDMin: 199 22:23:13 -819.969895 0.4662 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 819.487003 Iterations: 18 Function evaluations: 36 Formation Energy: 3.60189266374 Migration Energy: 4.79001247543 Calculating Size 4 ... Step Time Energy fmax MDMin: 0 22:23:16 -1958.368658 6.1750 MDMin: 1 22:23:16 -1958.376086 2.4044 MDMin: 2 22:23:16 -1958.385053 5.2202 MDMin: 3 22:23:16 -1958.389153 3.5587 MDMin: 4 22:23:17 -1958.390830 1.8758 MDMin: 5 22:23:17 -1958.394477 2.0348 MDMin: 6 22:23:17 -1958.395834 1.5686 MDMin: 7 22:23:17 -1958.397537 0.8376 MDMin: 8 22:23:17 -1958.398185 1.0456 MDMin: 9 22:23:18 -1958.398741 1.0113 MDMin: 10 22:23:18 -1958.399233 0.8407 MDMin: 11 22:23:18 -1958.399614 0.6845 MDMin: 12 22:23:18 -1958.399899 0.5929 MDMin: 13 22:23:18 -1958.400142 0.5867 MDMin: 14 22:23:18 -1958.400339 0.5081 MDMin: 15 22:23:19 -1958.400511 0.4459 MDMin: 16 22:23:19 -1958.400642 0.4182 MDMin: 17 22:23:19 -1958.400745 0.3376 MDMin: 18 22:23:19 -1958.400839 0.2639 MDMin: 19 22:23:19 -1958.400921 0.2913 MDMin: 20 22:23:20 -1958.400986 0.2399 MDMin: 21 22:23:20 -1958.401042 0.1959 MDMin: 22 22:23:20 -1958.401088 0.1600 MDMin: 23 22:23:20 -1958.401128 0.1304 MDMin: 24 22:23:20 -1958.401163 0.1040 MDMin: 25 22:23:20 -1958.401194 0.0819 MDMin: 26 22:23:21 -1958.401220 0.0633 MDMin: 27 22:23:21 -1958.401243 0.0486 MDMin: 28 22:23:21 -1958.401265 0.0357 MDMin: 29 22:23:21 -1958.401283 0.0260 MDMin: 30 22:23:21 -1958.401299 0.0227 MDMin: 31 22:23:22 -1958.401313 0.0247 MDMin: 32 22:23:22 -1958.401327 0.0227 MDMin: 33 22:23:22 -1958.401338 0.0240 MDMin: 34 22:23:22 -1958.401348 0.0232 MDMin: 35 22:23:22 -1958.401357 0.0233 MDMin: 36 22:23:22 -1958.401365 0.0229 MDMin: 37 22:23:22 -1958.401372 0.0228 MDMin: 38 22:23:23 -1958.401378 0.0225 MDMin: 39 22:23:23 -1958.401384 0.0223 MDMin: 40 22:23:23 -1958.401389 0.0220 MDMin: 41 22:23:23 -1958.401394 0.0218 MDMin: 42 22:23:23 -1958.401397 0.0215 MDMin: 43 22:23:24 -1958.401401 0.0214 MDMin: 44 22:23:24 -1958.401404 0.0266 MDMin: 45 22:23:24 -1958.401407 0.1136 MDMin: 46 22:23:24 -1958.401409 0.5183 MDMin: 47 22:23:24 -1958.401416 1.4688 MDMin: 48 22:23:24 -1958.401430 2.4057 MDMin: 49 22:23:25 -1958.401430 1.8804 MDMin: 50 22:23:25 -1958.401430 0.6823 MDMin: 51 22:23:25 -1958.401430 0.5477 MDMin: 52 22:23:26 -1958.401430 0.4967 MDMin: 53 22:23:26 -1958.401430 0.8472 MDMin: 54 22:23:26 -1958.401430 0.7404 MDMin: 55 22:23:27 -1958.401430 2.1957 MDMin: 56 22:23:27 -1958.401430 0.8651 MDMin: 57 22:23:27 -1958.401430 1.3464 MDMin: 58 22:23:28 -1958.401430 0.3260 MDMin: 59 22:23:28 -1958.401430 0.9976 MDMin: 60 22:23:28 -1958.401430 1.8945 MDMin: 61 22:23:28 -1958.401430 3.6634 MDMin: 62 22:23:29 -1958.401430 0.8659 MDMin: 63 22:23:29 -1958.401431 2.3503 MDMin: 64 22:23:29 -1958.401432 1.9209 MDMin: 65 22:23:29 -1958.401432 4.4594 MDMin: 66 22:23:30 -1958.401433 5.0681 MDMin: 67 22:23:30 -1958.401433 1.1695 MDMin: 68 22:23:30 -1958.401433 0.6367 MDMin: 69 22:23:31 -1958.401434 0.7583 MDMin: 70 22:23:31 -1958.401434 1.5936 MDMin: 71 22:23:31 -1958.401435 2.1839 MDMin: 72 22:23:31 -1958.401435 1.6882 MDMin: 73 22:23:31 -1958.401435 0.6889 MDMin: 74 22:23:32 -1958.401435 0.2640 MDMin: 75 22:23:32 -1958.401435 0.2528 MDMin: 76 22:23:32 -1958.401435 1.0817 MDMin: 77 22:23:32 -1958.401435 1.5502 MDMin: 78 22:23:32 -1958.401435 1.7214 MDMin: 79 22:23:33 -1958.401436 0.9358 MDMin: 80 22:23:33 -1958.401436 0.3217 MDMin: 81 22:23:33 -1958.401436 0.1739 MDMin: 82 22:23:33 -1958.401436 0.1551 MDMin: 83 22:23:33 -1958.401436 0.2154 MDMin: 84 22:23:34 -1958.401436 0.8505 MDMin: 85 22:23:34 -1958.401436 1.6951 MDMin: 86 22:23:34 -1958.401436 1.9936 MDMin: 87 22:23:34 -1958.401436 0.8200 MDMin: 88 22:23:34 -1958.401436 0.2358 MDMin: 89 22:23:35 -1958.401436 0.3353 MDMin: 90 22:23:35 -1958.401436 0.8990 MDMin: 91 22:23:35 -1958.401435 1.0841 MDMin: 92 22:23:35 -1958.401435 0.2989 MDMin: 93 22:23:35 -1958.401435 0.4559 MDMin: 94 22:23:35 -1958.401435 0.9971 MDMin: 95 22:23:36 -1958.401435 1.4494 MDMin: 96 22:23:36 -1958.401435 1.1513 MDMin: 97 22:23:36 -1958.401435 0.4009 MDMin: 98 22:23:36 -1958.401435 0.1659 MDMin: 99 22:23:37 -1958.401435 0.5898 MDMin: 100 22:23:37 -1958.401435 0.9053 MDMin: 101 22:23:37 -1958.401435 0.6467 MDMin: 102 22:23:37 -1958.401435 0.3196 MDMin: 103 22:23:37 -1958.401435 0.5574 MDMin: 104 22:23:37 -1958.401435 1.1960 MDMin: 105 22:23:37 -1958.401435 1.7180 MDMin: 106 22:23:38 -1958.401435 1.2836 MDMin: 107 22:23:38 -1958.401435 0.3985 MDMin: 108 22:23:38 -1958.401435 0.3728 MDMin: 109 22:23:38 -1958.401435 0.7075 MDMin: 110 22:23:38 -1958.401435 1.0062 MDMin: 111 22:23:38 -1958.401435 0.8386 MDMin: 112 22:23:39 -1958.401435 0.3791 MDMin: 113 22:23:39 -1958.401435 0.5280 MDMin: 114 22:23:39 -1958.401435 0.9732 MDMin: 115 22:23:39 -1958.401435 1.3199 MDMin: 116 22:23:39 -1958.401435 1.0227 MDMin: 117 22:23:39 -1958.401435 0.4032 MDMin: 118 22:23:40 -1958.401435 0.3930 MDMin: 119 22:23:40 -1958.401435 0.5925 MDMin: 120 22:23:40 -1958.401435 0.8249 MDMin: 121 22:23:40 -1958.401435 0.7545 MDMin: 122 22:23:41 -1958.401435 0.5808 MDMin: 123 22:23:41 -1958.401435 0.7120 MDMin: 124 22:23:41 -1958.401435 0.9591 MDMin: 125 22:23:41 -1958.401435 1.0758 MDMin: 126 22:23:41 -1958.401435 0.7682 MDMin: 127 22:23:41 -1958.401435 0.4551 MDMin: 128 22:23:42 -1958.401435 0.3926 MDMin: 129 22:23:42 -1958.401435 0.4088 MDMin: 130 22:23:42 -1958.401435 0.5406 MDMin: 131 22:23:42 -1958.401435 0.7514 MDMin: 132 22:23:42 -1958.401435 1.1115 MDMin: 133 22:23:42 -1958.401435 1.2097 MDMin: 134 22:23:43 -1958.401435 0.8149 MDMin: 135 22:23:43 -1958.401435 0.4441 MDMin: 136 22:23:43 -1958.401435 0.3221 MDMin: 137 22:23:43 -1958.401435 0.3187 MDMin: 138 22:23:43 -1958.401435 0.4419 MDMin: 139 22:23:44 -1958.401435 0.7941 MDMin: 140 22:23:44 -1958.401435 1.2074 MDMin: 141 22:23:44 -1958.401435 1.3584 MDMin: 142 22:23:44 -1958.401435 0.8373 MDMin: 143 22:23:44 -1958.401435 0.3807 MDMin: 144 22:23:44 -1958.401435 0.2232 MDMin: 145 22:23:44 -1958.401435 0.3000 MDMin: 146 22:23:44 -1958.401435 0.5427 MDMin: 147 22:23:45 -1958.401435 0.8409 MDMin: 148 22:23:45 -1958.401435 0.9880 MDMin: 149 22:23:45 -1958.401435 1.3164 MDMin: 150 22:23:45 -1958.401435 1.1556 MDMin: 151 22:23:45 -1958.401435 0.7486 MDMin: 152 22:23:45 -1958.401435 0.4023 MDMin: 153 22:23:45 -1958.401435 0.2665 MDMin: 154 22:23:46 -1958.401435 0.2595 MDMin: 155 22:23:46 -1958.401435 0.5818 MDMin: 156 22:23:46 -1958.401435 1.1695 MDMin: 157 22:23:46 -1958.401435 1.5928 MDMin: 158 22:23:46 -1958.401435 1.2718 MDMin: 159 22:23:46 -1958.401435 0.4873 MDMin: 160 22:23:46 -1958.401435 0.1883 MDMin: 161 22:23:47 -1958.401435 0.3139 MDMin: 162 22:23:47 -1958.401435 0.6064 MDMin: 163 22:23:47 -1958.401435 0.7808 MDMin: 164 22:23:47 -1958.401435 0.7516 MDMin: 165 22:23:47 -1958.401435 0.9508 MDMin: 166 22:23:47 -1958.401435 0.8543 MDMin: 167 22:23:47 -1958.401435 0.6816 MDMin: 168 22:23:47 -1958.401435 0.5275 MDMin: 169 22:23:48 -1958.401435 0.4484 MDMin: 170 22:23:48 -1958.401435 0.4559 MDMin: 171 22:23:48 -1958.401435 0.6108 MDMin: 172 22:23:48 -1958.401435 0.9333 MDMin: 173 22:23:48 -1958.401435 1.1464 MDMin: 174 22:23:48 -1958.401435 0.9958 MDMin: 175 22:23:48 -1958.401435 0.6215 MDMin: 176 22:23:49 -1958.401435 0.3495 MDMin: 177 22:23:49 -1958.401435 0.2637 MDMin: 178 22:23:49 -1958.401435 0.2985 MDMin: 179 22:23:49 -1958.401435 0.5974 MDMin: 180 22:23:49 -1958.401435 1.1046 MDMin: 181 22:23:49 -1958.401435 1.5567 MDMin: 182 22:23:49 -1958.401435 1.2765 MDMin: 183 22:23:50 -1958.401435 0.5730 MDMin: 184 22:23:50 -1958.401435 0.2069 MDMin: 185 22:23:50 -1958.401435 0.1584 MDMin: 186 22:23:50 -1958.401435 0.5742 MDMin: 187 22:23:50 -1958.401435 1.0857 MDMin: 188 22:23:50 -1958.401435 1.4180 MDMin: 189 22:23:51 -1958.401435 1.3781 MDMin: 190 22:23:51 -1958.401435 0.7704 MDMin: 191 22:23:51 -1958.401435 0.4292 MDMin: 192 22:23:51 -1958.401435 0.1562 MDMin: 193 22:23:51 -1958.401435 0.1777 MDMin: 194 22:23:51 -1958.401435 0.2517 MDMin: 195 22:23:51 -1958.401435 0.1593 MDMin: 196 22:23:52 -1958.401435 0.1342 MDMin: 197 22:23:52 -1958.401436 0.2282 MDMin: 198 22:23:52 -1958.401436 0.6763 MDMin: 199 22:23:52 -1958.401436 1.4681 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1958.356583 Iterations: 20 Function evaluations: 40 Formation Energy: 3.60145827281 Migration Energy: 5.69834124305 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 22:23:54 -3837.461502 6.1753 MDMin: 1 22:23:55 -3837.468913 2.3932 MDMin: 2 22:23:55 -3837.477871 5.2082 MDMin: 3 22:23:55 -3837.481968 3.5884 MDMin: 4 22:23:55 -3837.483637 1.8863 MDMin: 5 22:23:56 -3837.487305 2.0379 MDMin: 6 22:23:56 -3837.488664 1.5866 MDMin: 7 22:23:56 -3837.490373 0.8359 MDMin: 8 22:23:56 -3837.491025 1.0381 MDMin: 9 22:23:57 -3837.491580 1.0092 MDMin: 10 22:23:57 -3837.492071 0.8434 MDMin: 11 22:23:57 -3837.492453 0.6821 MDMin: 12 22:23:57 -3837.492739 0.6164 MDMin: 13 22:23:58 -3837.492985 0.5647 MDMin: 14 22:23:58 -3837.493185 0.4593 MDMin: 15 22:23:58 -3837.493353 0.4147 MDMin: 16 22:23:58 -3837.493481 0.2406 MDMin: 17 22:23:59 -3837.493584 0.1899 MDMin: 18 22:23:59 -3837.493674 0.2740 MDMin: 19 22:23:59 -3837.493754 0.1783 MDMin: 20 22:23:59 -3837.493824 0.1852 MDMin: 21 22:23:59 -3837.493874 0.1693 MDMin: 22 22:24:00 -3837.493916 0.1034 MDMin: 23 22:24:00 -3837.493958 0.0869 MDMin: 24 22:24:00 -3837.493994 0.0574 MDMin: 25 22:24:00 -3837.494023 0.0332 MDMin: 26 22:24:01 -3837.494051 0.0258 MDMin: 27 22:24:01 -3837.494080 0.0251 MDMin: 28 22:24:01 -3837.494103 0.0244 MDMin: 29 22:24:01 -3837.494121 0.0239 MDMin: 30 22:24:02 -3837.494142 0.0232 MDMin: 31 22:24:02 -3837.494162 0.0254 MDMin: 32 22:24:02 -3837.494175 0.0226 MDMin: 33 22:24:02 -3837.494188 0.0238 MDMin: 34 22:24:03 -3837.494202 0.0232 MDMin: 35 22:24:03 -3837.494215 0.0234 MDMin: 36 22:24:03 -3837.494223 0.0230 MDMin: 37 22:24:03 -3837.494231 0.0229 MDMin: 38 22:24:03 -3837.494241 0.0225 MDMin: 39 22:24:04 -3837.494250 0.0223 MDMin: 40 22:24:04 -3837.494255 0.0221 MDMin: 41 22:24:04 -3837.494260 0.0219 MDMin: 42 22:24:04 -3837.494267 0.0216 MDMin: 43 22:24:05 -3837.494273 0.0213 MDMin: 44 22:24:05 -3837.494276 0.0219 MDMin: 45 22:24:05 -3837.494280 0.0401 MDMin: 46 22:24:05 -3837.494284 0.2248 MDMin: 47 22:24:06 -3837.494286 0.7669 MDMin: 48 22:24:06 -3837.494288 2.1631 MDMin: 49 22:24:06 -3837.494294 3.2320 MDMin: 50 22:24:06 -3837.494306 1.8412 MDMin: 51 22:24:07 -3837.494313 0.4436 MDMin: 52 22:24:07 -3837.494313 0.3043 MDMin: 53 22:24:07 -3837.494314 0.2250 MDMin: 54 22:24:07 -3837.494314 0.6050 MDMin: 55 22:24:07 -3837.494315 1.0665 MDMin: 56 22:24:08 -3837.494315 1.5331 MDMin: 57 22:24:08 -3837.494315 0.3018 MDMin: 58 22:24:08 -3837.494316 0.3571 MDMin: 59 22:24:08 -3837.494316 0.1714 MDMin: 60 22:24:09 -3837.494317 0.6782 MDMin: 61 22:24:09 -3837.494317 2.4449 MDMin: 62 22:24:09 -3837.494318 2.6353 MDMin: 63 22:24:09 -3837.494318 0.5622 MDMin: 64 22:24:10 -3837.494320 0.8621 MDMin: 65 22:24:10 -3837.494320 0.2801 MDMin: 66 22:24:10 -3837.494321 0.4227 MDMin: 67 22:24:10 -3837.494321 0.4675 MDMin: 68 22:24:10 -3837.494321 0.3992 MDMin: 69 22:24:11 -3837.494321 0.3402 MDMin: 70 22:24:11 -3837.494322 0.2982 MDMin: 71 22:24:11 -3837.494322 0.2892 MDMin: 72 22:24:11 -3837.494322 0.3342 MDMin: 73 22:24:12 -3837.494322 0.3570 MDMin: 74 22:24:12 -3837.494323 0.3318 MDMin: 75 22:24:12 -3837.494323 0.2990 MDMin: 76 22:24:12 -3837.494323 0.3039 MDMin: 77 22:24:13 -3837.494323 0.3279 MDMin: 78 22:24:13 -3837.494323 0.3851 MDMin: 79 22:24:13 -3837.494324 0.4905 MDMin: 80 22:24:13 -3837.494324 0.5618 MDMin: 81 22:24:14 -3837.494324 0.5071 MDMin: 82 22:24:14 -3837.494324 0.4407 MDMin: 83 22:24:14 -3837.494324 0.3632 MDMin: 84 22:24:14 -3837.494324 0.3621 MDMin: 85 22:24:14 -3837.494324 0.3866 MDMin: 86 22:24:15 -3837.494324 0.4675 MDMin: 87 22:24:15 -3837.494325 0.6133 MDMin: 88 22:24:15 -3837.494325 0.7059 MDMin: 89 22:24:15 -3837.494325 0.5913 MDMin: 90 22:24:16 -3837.494325 0.4908 MDMin: 91 22:24:16 -3837.494325 0.3711 MDMin: 92 22:24:16 -3837.494325 0.3681 MDMin: 93 22:24:16 -3837.494325 0.3961 MDMin: 94 22:24:17 -3837.494325 0.4944 MDMin: 95 22:24:17 -3837.494325 0.6812 MDMin: 96 22:24:17 -3837.494325 0.8038 MDMin: 97 22:24:17 -3837.494325 0.6687 MDMin: 98 22:24:17 -3837.494326 0.5477 MDMin: 99 22:24:18 -3837.494326 0.3111 MDMin: 100 22:24:18 -3837.494326 0.2550 MDMin: 101 22:24:18 -3837.494326 0.2864 MDMin: 102 22:24:18 -3837.494326 0.4363 MDMin: 103 22:24:19 -3837.494326 0.7425 MDMin: 104 22:24:19 -3837.494326 0.9791 MDMin: 105 22:24:19 -3837.494326 0.8164 MDMin: 106 22:24:19 -3837.494326 0.5509 MDMin: 107 22:24:20 -3837.494326 0.2165 MDMin: 108 22:24:20 -3837.494326 0.1919 MDMin: 109 22:24:20 -3837.494326 0.3198 MDMin: 110 22:24:20 -3837.494326 0.4660 MDMin: 111 22:24:20 -3837.494326 0.5421 MDMin: 112 22:24:21 -3837.494326 0.4687 MDMin: 113 22:24:21 -3837.494326 0.4038 MDMin: 114 22:24:21 -3837.494326 0.3954 MDMin: 115 22:24:21 -3837.494326 0.4240 MDMin: 116 22:24:22 -3837.494326 0.5484 MDMin: 117 22:24:22 -3837.494326 0.6763 MDMin: 118 22:24:22 -3837.494326 0.7127 MDMin: 119 22:24:22 -3837.494326 0.6081 MDMin: 120 22:24:23 -3837.494326 0.4295 MDMin: 121 22:24:23 -3837.494326 0.4234 MDMin: 122 22:24:23 -3837.494326 0.4242 MDMin: 123 22:24:23 -3837.494326 0.3677 MDMin: 124 22:24:24 -3837.494326 0.3970 MDMin: 125 22:24:24 -3837.494326 0.4920 MDMin: 126 22:24:24 -3837.494327 0.6932 MDMin: 127 22:24:24 -3837.494327 0.8313 MDMin: 128 22:24:24 -3837.494327 0.6998 MDMin: 129 22:24:25 -3837.494327 0.5454 MDMin: 130 22:24:25 -3837.494327 0.3457 MDMin: 131 22:24:25 -3837.494327 0.3329 MDMin: 132 22:24:25 -3837.494327 0.3471 MDMin: 133 22:24:26 -3837.494327 0.3767 MDMin: 134 22:24:26 -3837.494327 0.5086 MDMin: 135 22:24:26 -3837.494327 0.6998 MDMin: 136 22:24:26 -3837.494327 0.8510 MDMin: 137 22:24:27 -3837.494327 0.7713 MDMin: 138 22:24:27 -3837.494327 0.4691 MDMin: 139 22:24:27 -3837.494327 0.4142 MDMin: 140 22:24:27 -3837.494327 0.3169 MDMin: 141 22:24:27 -3837.494327 0.2930 MDMin: 142 22:24:28 -3837.494327 0.3320 MDMin: 143 22:24:28 -3837.494327 0.5626 MDMin: 144 22:24:28 -3837.494327 0.8260 MDMin: 145 22:24:28 -3837.494327 0.9351 MDMin: 146 22:24:29 -3837.494327 0.6953 MDMin: 147 22:24:29 -3837.494327 0.3516 MDMin: 148 22:24:29 -3837.494327 0.2534 MDMin: 149 22:24:29 -3837.494327 0.1852 MDMin: 150 22:24:30 -3837.494327 0.2383 MDMin: 151 22:24:30 -3837.494327 0.5231 MDMin: 152 22:24:30 -3837.494327 0.8635 MDMin: 153 22:24:30 -3837.494327 1.0215 MDMin: 154 22:24:31 -3837.494327 0.7292 MDMin: 155 22:24:31 -3837.494327 0.2844 MDMin: 156 22:24:31 -3837.494327 0.1871 MDMin: 157 22:24:31 -3837.494327 0.1035 MDMin: 158 22:24:31 -3837.494327 0.2642 MDMin: 159 22:24:32 -3837.494327 0.6944 MDMin: 160 22:24:32 -3837.494327 1.0572 MDMin: 161 22:24:32 -3837.494327 0.9225 MDMin: 162 22:24:32 -3837.494327 0.5523 MDMin: 163 22:24:33 -3837.494327 0.1528 MDMin: 164 22:24:33 -3837.494327 0.1089 MDMin: 165 22:24:33 -3837.494327 0.3321 MDMin: 166 22:24:33 -3837.494327 0.6806 MDMin: 167 22:24:34 -3837.494327 0.9696 MDMin: 168 22:24:34 -3837.494327 0.7617 MDMin: 169 22:24:34 -3837.494327 0.4207 MDMin: 170 22:24:34 -3837.494327 0.1080 MDMin: 171 22:24:34 -3837.494327 0.0838 MDMin: 172 22:24:35 -3837.494327 0.4088 MDMin: 173 22:24:35 -3837.494327 0.7758 MDMin: 174 22:24:35 -3837.494327 0.8521 MDMin: 175 22:24:35 -3837.494327 0.4187 MDMin: 176 22:24:36 -3837.494327 0.4047 MDMin: 177 22:24:36 -3837.494327 0.5398 MDMin: 178 22:24:36 -3837.494326 0.2979 MDMin: 179 22:24:36 -3837.494326 0.3136 MDMin: 180 22:24:37 -3837.494326 0.4543 MDMin: 181 22:24:37 -3837.494326 0.4316 MDMin: 182 22:24:37 -3837.494326 0.3782 MDMin: 183 22:24:37 -3837.494326 0.3208 MDMin: 184 22:24:37 -3837.494326 0.3352 MDMin: 185 22:24:38 -3837.494326 0.4102 MDMin: 186 22:24:38 -3837.494326 0.5253 MDMin: 187 22:24:38 -3837.494326 0.6509 MDMin: 188 22:24:38 -3837.494326 0.6716 MDMin: 189 22:24:39 -3837.494326 0.4692 MDMin: 190 22:24:39 -3837.494326 0.4550 MDMin: 191 22:24:39 -3837.494326 0.4194 MDMin: 192 22:24:39 -3837.494326 0.2956 MDMin: 193 22:24:39 -3837.494326 0.2725 MDMin: 194 22:24:40 -3837.494326 0.3077 MDMin: 195 22:24:40 -3837.494326 0.5137 MDMin: 196 22:24:40 -3837.494326 0.7884 MDMin: 197 22:24:40 -3837.494326 0.9632 MDMin: 198 22:24:41 -3837.494326 0.7928 MDMin: 199 22:24:41 -3837.494326 0.3891 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3837.270039 Iterations: 19 Function evaluations: 38 Formation Energy: 3.6013224733 Migration Energy: 5.87761326741 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [3, 4.790012475433173, 3.6018926637403865] [4, 5.698341243053392, 3.601458272812124] [5, 5.877613267408833, 3.6013224733046627] [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: [4.790012475433173, 5.698341243053392] Fitting Results: (array([ 6.36117575, -42.42140839]), 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: [5.698341243053392, 5.877613267408833] Fitting Results: (array([ 6.06570195, -23.51108516]), 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: [4.790012475433173, 5.698341243053392, 5.877613267408833] Fitting Results: (array([ 6.23450032, -38.53372059]), array([0.00701019]), 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: [3.6018926637403865, 3.601458272812124] Fitting Results: (array([3.60114128, 0.02028723]), 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: [3.601458272812124, 3.6013224733046627] Fitting Results: (array([3.60118 , 0.01780977]), 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: [3.6018926637403865, 3.601458272812124, 3.6013224733046627] Fitting Results: (array([3.60115788, 0.0197779 ]), array([1.20321871e-10]), 2, array([1.73240492, 0.02128544])) Vacancy Migration Energy: [6.065701948699784, 0.1687983754052092] Vacancy Formation Energy: [3.6011799951328975, 2.3254428536092816e-05] FIRE Uncertainty: 7.19168883734e-06 [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" 6.065701948699784 "source-unit" "eV" "source-std-uncert-value" 0.1687983754052092 } "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" 5.6567472815499995 "source-unit" "angstrom" } "host-b" { "source-value" 5.6567472815499995 "source-unit" "angstrom" } "host-c" { "source-value" 5.6567472815499995 "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" [ "Ge" ] } } { "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" 3.6011799951328975 "source-unit" "eV" "source-std-uncert-value" 2.3254428536092816e-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" [ "diamond" ] } "host-a" { "source-value" 5.6567472815499995 "source-unit" "angstrom" } "host-b" { "source-value" 5.6567472815499995 "source-unit" "angstrom" } "host-c" { "source-value" 5.6567472815499995 "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" [ "Ge" ] } "reservoir-cohesive-potential-energy" { "source-value" -30.804796595885033 "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" 5.6567472815499995 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.6567472815499995 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.6567472815499995 "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" [ "Ge" ] } } ]