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 EDIP_BOP_Belko_Gusakov_Dorozhkin_Ge__MO_129433059219_000 diamond [6.36304944754] 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 22:51:11 -1160.404611 5.3069 MDMin: 1 22:51:11 -1160.409569 4.0965 MDMin: 2 22:51:11 -1160.420958 4.8918 MDMin: 3 22:51:11 -1160.423687 2.8076 MDMin: 4 22:51:11 -1160.426730 5.5413 MDMin: 5 22:51:11 -1160.428272 1.7271 MDMin: 6 22:51:12 -1160.429338 0.9244 MDMin: 7 22:51:12 -1160.432329 0.7496 MDMin: 8 22:51:12 -1160.435413 1.0338 MDMin: 9 22:51:12 -1160.436404 0.5755 MDMin: 10 22:51:12 -1160.437053 0.4857 MDMin: 11 22:51:12 -1160.438513 0.4141 MDMin: 12 22:51:12 -1160.440379 0.4636 MDMin: 13 22:51:12 -1160.441337 0.9596 MDMin: 14 22:51:12 -1160.441590 0.2673 MDMin: 15 22:51:12 -1160.442511 0.2880 MDMin: 16 22:51:12 -1160.443389 0.6274 MDMin: 17 22:51:13 -1160.443694 0.3250 MDMin: 18 22:51:13 -1160.443953 0.3337 MDMin: 19 22:51:13 -1160.444480 0.3466 MDMin: 20 22:51:13 -1160.445199 0.3511 MDMin: 21 22:51:13 -1160.445631 0.5112 MDMin: 22 22:51:13 -1160.445769 0.3378 MDMin: 23 22:51:13 -1160.446137 0.3184 MDMin: 24 22:51:13 -1160.446659 0.2752 MDMin: 25 22:51:13 -1160.447056 0.3489 MDMin: 26 22:51:13 -1160.447157 0.2174 MDMin: 27 22:51:13 -1160.447357 0.3047 MDMin: 28 22:51:14 -1160.447642 0.2223 MDMin: 29 22:51:14 -1160.447847 0.4032 MDMin: 30 22:51:14 -1160.447923 0.1583 MDMin: 31 22:51:14 -1160.448073 0.1381 MDMin: 32 22:51:14 -1160.448309 0.1793 MDMin: 33 22:51:14 -1160.448466 0.3208 MDMin: 34 22:51:14 -1160.448524 0.0833 MDMin: 35 22:51:14 -1160.448644 0.0708 MDMin: 36 22:51:14 -1160.448832 0.1459 MDMin: 37 22:51:14 -1160.448962 0.2887 MDMin: 38 22:51:14 -1160.449005 0.0613 MDMin: 39 22:51:14 -1160.449096 0.1386 MDMin: 40 22:51:15 -1160.449211 0.5001 MDMin: 41 22:51:15 -1160.449263 0.6259 MDMin: 42 22:51:15 -1160.449295 0.2849 MDMin: 43 22:51:15 -1160.449327 0.1248 MDMin: 44 22:51:15 -1160.449382 0.1980 MDMin: 45 22:51:15 -1160.449441 0.3839 MDMin: 46 22:51:15 -1160.449480 0.3749 MDMin: 47 22:51:15 -1160.449507 0.1619 MDMin: 48 22:51:15 -1160.449537 0.1020 MDMin: 49 22:51:15 -1160.449592 0.2090 MDMin: 50 22:51:16 -1160.449639 0.3585 MDMin: 51 22:51:16 -1160.449668 0.2775 MDMin: 52 22:51:16 -1160.449691 0.1257 MDMin: 53 22:51:16 -1160.449721 0.1165 MDMin: 54 22:51:16 -1160.449764 0.2132 MDMin: 55 22:51:16 -1160.449797 0.2812 MDMin: 56 22:51:16 -1160.449821 0.1895 MDMin: 57 22:51:16 -1160.449840 0.0839 MDMin: 58 22:51:16 -1160.449874 0.1248 MDMin: 59 22:51:16 -1160.449911 0.2377 MDMin: 60 22:51:16 -1160.449936 0.2403 MDMin: 61 22:51:16 -1160.449953 0.1051 MDMin: 62 22:51:16 -1160.449972 0.0716 MDMin: 63 22:51:17 -1160.450006 0.1429 MDMin: 64 22:51:17 -1160.450035 0.2347 MDMin: 65 22:51:17 -1160.450054 0.1800 MDMin: 66 22:51:17 -1160.450068 0.0810 MDMin: 67 22:51:17 -1160.450088 0.0842 MDMin: 68 22:51:17 -1160.450116 0.1541 MDMin: 69 22:51:17 -1160.450136 0.1909 MDMin: 70 22:51:17 -1160.450151 0.1210 MDMin: 71 22:51:18 -1160.450164 0.0564 MDMin: 72 22:51:18 -1160.450186 0.0920 MDMin: 73 22:51:18 -1160.450210 0.1748 MDMin: 74 22:51:18 -1160.450225 0.1687 MDMin: 75 22:51:18 -1160.450236 0.0738 MDMin: 76 22:51:18 -1160.450249 0.0539 MDMin: 77 22:51:18 -1160.450270 0.1062 MDMin: 78 22:51:18 -1160.450288 0.1680 MDMin: 79 22:51:18 -1160.450300 0.1267 MDMin: 80 22:51:18 -1160.450309 0.0566 MDMin: 81 22:51:19 -1160.450323 0.0650 MDMin: 82 22:51:19 -1160.450341 0.1198 MDMin: 83 22:51:19 -1160.450353 0.1406 MDMin: 84 22:51:19 -1160.450362 0.0833 MDMin: 85 22:51:19 -1160.450371 0.0437 MDMin: 86 22:51:19 -1160.450386 0.0738 MDMin: 87 22:51:19 -1160.450400 0.1332 MDMin: 88 22:51:19 -1160.450410 0.1222 MDMin: 89 22:51:19 -1160.450417 0.0533 MDMin: 90 22:51:19 -1160.450426 0.0457 MDMin: 91 22:51:19 -1160.450440 0.0880 MDMin: 92 22:51:20 -1160.450451 0.1258 MDMin: 93 22:51:20 -1160.450458 0.0881 MDMin: 94 22:51:20 -1160.450464 0.0391 MDMin: 95 22:51:20 -1160.450474 0.0551 MDMin: 96 22:51:20 -1160.450485 0.1036 MDMin: 97 22:51:20 -1160.450493 0.1090 MDMin: 98 22:51:20 -1160.450499 0.0542 MDMin: 99 22:51:20 -1160.450505 0.0360 MDMin: 100 22:51:20 -1160.450515 0.0661 MDMin: 101 22:51:20 -1160.450524 0.1084 MDMin: 102 22:51:20 -1160.450529 0.0883 MDMin: 103 22:51:20 -1160.450534 0.0383 MDMin: 104 22:51:20 -1160.450540 0.0419 MDMin: 105 22:51:20 -1160.450549 0.0795 MDMin: 106 22:51:20 -1160.450556 0.0975 MDMin: 107 22:51:21 -1160.450560 0.0589 MDMin: 108 22:51:21 -1160.450564 0.0290 MDMin: 109 22:51:21 -1160.450571 0.0495 MDMin: 110 22:51:21 -1160.450579 0.0922 MDMin: 111 22:51:21 -1160.450584 0.0863 MDMin: 112 22:51:21 -1160.450587 0.0376 MDMin: 113 22:51:21 -1160.450591 0.0319 MDMin: 114 22:51:21 -1160.450598 0.0614 MDMin: 115 22:51:21 -1160.450603 0.0892 MDMin: 116 22:51:21 -1160.450607 0.0640 MDMin: 117 22:51:21 -1160.450610 0.0276 MDMin: 118 22:51:21 -1160.450615 0.0388 MDMin: 119 22:51:21 -1160.450621 0.0748 MDMin: 120 22:51:21 -1160.450624 0.0800 MDMin: 121 22:51:21 -1160.450627 0.0393 MDMin: 122 22:51:22 -1160.450630 0.0257 MDMin: 123 22:51:22 -1160.450635 0.0483 MDMin: 124 22:51:22 -1160.450640 0.0801 MDMin: 125 22:51:22 -1160.450642 0.0650 MDMin: 126 22:51:22 -1160.450645 0.0280 MDMin: 127 22:51:22 -1160.450648 0.0317 MDMin: 128 22:51:22 -1160.450652 0.0601 MDMin: 129 22:51:22 -1160.450655 0.0728 MDMin: 130 22:51:22 -1160.450658 0.0439 MDMin: 131 22:51:22 -1160.450660 0.0227 MDMin: 132 22:51:22 -1160.450663 0.0383 MDMin: 133 22:51:22 -1160.450667 0.0700 MDMin: 134 22:51:22 -1160.450669 0.0649 MDMin: 135 22:51:22 -1160.450671 0.0275 MDMin: 136 22:51:23 -1160.450673 0.0256 MDMin: 137 22:51:23 -1160.450677 0.0500 MDMin: 138 22:51:23 -1160.450679 0.0689 MDMin: 139 22:51:23 -1160.450681 0.0463 MDMin: 140 22:51:23 -1160.450682 0.0198 MDMin: 141 22:51:23 -1160.450685 0.0316 MDMin: 142 22:51:23 -1160.450688 0.0626 MDMin: 143 22:51:23 -1160.450690 0.0634 MDMin: 144 22:51:23 -1160.450691 0.0278 MDMin: 145 22:51:23 -1160.450693 0.0213 MDMin: 146 22:51:23 -1160.450695 0.0416 MDMin: 147 22:51:23 -1160.450697 0.0651 MDMin: 148 22:51:23 -1160.450699 0.0492 MDMin: 149 22:51:23 -1160.450700 0.0206 MDMin: 150 22:51:24 -1160.450702 0.0271 MDMin: 151 22:51:24 -1160.450704 0.0528 MDMin: 152 22:51:24 -1160.450705 0.0593 MDMin: 153 22:51:24 -1160.450707 0.0312 MDMin: 154 22:51:24 -1160.450708 0.0190 MDMin: 155 22:51:24 -1160.450709 0.0346 MDMin: 156 22:51:24 -1160.450711 0.0592 MDMin: 157 22:51:24 -1160.450712 0.0501 MDMin: 158 22:51:24 -1160.450713 0.0211 MDMin: 159 22:51:24 -1160.450714 0.0236 MDMin: 160 22:51:24 -1160.450716 0.0456 MDMin: 161 22:51:24 -1160.450717 0.0562 MDMin: 162 22:51:24 -1160.450718 0.0341 MDMin: 163 22:51:25 -1160.450719 0.0174 MDMin: 164 22:51:25 -1160.450720 0.0296 MDMin: 165 22:51:25 -1160.450722 0.0545 MDMin: 166 22:51:25 -1160.450723 0.0507 MDMin: 167 22:51:25 -1160.450723 0.0210 MDMin: 168 22:51:25 -1160.450724 0.0205 MDMin: 169 22:51:25 -1160.450726 0.0405 MDMin: 170 22:51:25 -1160.450727 0.0547 MDMin: 171 22:51:25 -1160.450727 0.0358 MDMin: 172 22:51:25 -1160.450728 0.0157 MDMin: 173 22:51:25 -1160.450729 0.0260 MDMin: 174 22:51:25 -1160.450730 0.0514 MDMin: 175 22:51:25 -1160.450731 0.0509 MDMin: 176 22:51:25 -1160.450731 0.0216 MDMin: 177 22:51:25 -1160.450732 0.0181 MDMin: 178 22:51:26 -1160.450733 0.0358 MDMin: 179 22:51:26 -1160.450734 0.0533 MDMin: 180 22:51:26 -1160.450734 0.0384 MDMin: 181 22:51:26 -1160.450735 0.0158 MDMin: 182 22:51:26 -1160.450735 0.0235 MDMin: 183 22:51:26 -1160.450736 0.0469 MDMin: 184 22:51:26 -1160.450737 0.0500 MDMin: 185 22:51:26 -1160.450737 0.0235 MDMin: 186 22:51:26 -1160.450738 0.0165 MDMin: 187 22:51:26 -1160.450739 0.0317 MDMin: 188 22:51:26 -1160.450739 0.0512 MDMin: 189 22:51:26 -1160.450740 0.0403 MDMin: 190 22:51:26 -1160.450740 0.0166 MDMin: 191 22:51:27 -1160.450741 0.0217 MDMin: 192 22:51:27 -1160.450741 0.0426 MDMin: 193 22:51:27 -1160.450742 0.0484 MDMin: 194 22:51:27 -1160.450742 0.0261 MDMin: 195 22:51:27 -1160.450742 0.0159 MDMin: 196 22:51:27 -1160.450743 0.0286 MDMin: 197 22:51:27 -1160.450744 0.0488 MDMin: 198 22:51:27 -1160.450744 0.0416 MDMin: 199 22:51:27 -1160.450744 0.0170 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1160.028454 Iterations: 18 Function evaluations: 36 Formation Energy: 3.43756543655 Migration Energy: 7.59032972577 Calculating Size 4 ... Step Time Energy fmax MDMin: 0 22:51:29 -2772.650019 5.3269 MDMin: 1 22:51:29 -2772.655011 4.1818 MDMin: 2 22:51:29 -2772.666465 4.1118 MDMin: 3 22:51:29 -2772.669385 7.8684 MDMin: 4 22:51:30 -2772.672571 5.5761 MDMin: 5 22:51:30 -2772.673987 0.9312 MDMin: 6 22:51:30 -2772.676254 0.7693 MDMin: 7 22:51:30 -2772.678640 0.8703 MDMin: 8 22:51:31 -2772.679801 0.6002 MDMin: 9 22:51:31 -2772.680697 0.5652 MDMin: 10 22:51:31 -2772.682249 0.5054 MDMin: 11 22:51:31 -2772.683686 0.7651 MDMin: 12 22:51:31 -2772.684347 0.4951 MDMin: 13 22:51:31 -2772.684924 0.4653 MDMin: 14 22:51:31 -2772.685881 0.4199 MDMin: 15 22:51:31 -2772.686807 0.6979 MDMin: 16 22:51:32 -2772.687247 0.3690 MDMin: 17 22:51:32 -2772.687606 0.3435 MDMin: 18 22:51:32 -2772.688299 0.3002 MDMin: 19 22:51:32 -2772.689080 0.5549 MDMin: 20 22:51:32 -2772.689418 0.3670 MDMin: 21 22:51:32 -2772.689612 0.2028 MDMin: 22 22:51:33 -2772.690139 0.2182 MDMin: 23 22:51:33 -2772.690931 0.2577 MDMin: 24 22:51:33 -2772.691835 0.3590 MDMin: 25 22:51:33 -2772.692172 0.6935 MDMin: 26 22:51:33 -2772.692273 0.3129 MDMin: 27 22:51:33 -2772.692621 0.3174 MDMin: 28 22:51:34 -2772.692975 0.3954 MDMin: 29 22:51:34 -2772.693117 0.3075 MDMin: 30 22:51:34 -2772.693200 0.3034 MDMin: 31 22:51:34 -2772.693423 0.2890 MDMin: 32 22:51:34 -2772.693759 0.2572 MDMin: 33 22:51:34 -2772.694142 0.3075 MDMin: 34 22:51:35 -2772.694273 0.4806 MDMin: 35 22:51:35 -2772.694321 0.2382 MDMin: 36 22:51:35 -2772.694461 0.4870 MDMin: 37 22:51:35 -2772.694569 1.3106 MDMin: 38 22:51:35 -2772.694623 1.2554 MDMin: 39 22:51:35 -2772.694663 0.6352 MDMin: 40 22:51:36 -2772.694702 0.3177 MDMin: 41 22:51:36 -2772.694766 0.4864 MDMin: 42 22:51:36 -2772.694835 0.8890 MDMin: 43 22:51:36 -2772.694883 0.9361 MDMin: 44 22:51:36 -2772.694918 0.4987 MDMin: 45 22:51:36 -2772.694952 0.2723 MDMin: 46 22:51:36 -2772.695014 0.5060 MDMin: 47 22:51:37 -2772.695073 0.9145 MDMin: 48 22:51:37 -2772.695112 0.8672 MDMin: 49 22:51:37 -2772.695142 0.4403 MDMin: 50 22:51:37 -2772.695172 0.2580 MDMin: 51 22:51:37 -2772.695225 0.4829 MDMin: 52 22:51:38 -2772.695275 0.8494 MDMin: 53 22:51:38 -2772.695307 0.7598 MDMin: 54 22:51:38 -2772.695333 0.3788 MDMin: 55 22:51:38 -2772.695361 0.2784 MDMin: 56 22:51:38 -2772.695407 0.5190 MDMin: 57 22:51:38 -2772.695447 0.8152 MDMin: 58 22:51:38 -2772.695475 0.7019 MDMin: 59 22:51:39 -2772.695497 0.3568 MDMin: 60 22:51:39 -2772.695523 0.3020 MDMin: 61 22:51:39 -2772.695562 0.5317 MDMin: 62 22:51:39 -2772.695594 0.7553 MDMin: 63 22:51:39 -2772.695618 0.6162 MDMin: 64 22:51:39 -2772.695637 0.3090 MDMin: 65 22:51:40 -2772.695662 0.3117 MDMin: 66 22:51:40 -2772.695695 0.5499 MDMin: 67 22:51:40 -2772.695722 0.7025 MDMin: 68 22:51:40 -2772.695741 0.5097 MDMin: 69 22:51:40 -2772.695758 0.2598 MDMin: 70 22:51:40 -2772.695783 0.3298 MDMin: 71 22:51:40 -2772.695811 0.5713 MDMin: 72 22:51:41 -2772.695833 0.6417 MDMin: 73 22:51:41 -2772.695849 0.4078 MDMin: 74 22:51:41 -2772.695864 0.2158 MDMin: 75 22:51:41 -2772.695888 0.3344 MDMin: 76 22:51:41 -2772.695914 0.5880 MDMin: 77 22:51:41 -2772.695932 0.5984 MDMin: 78 22:51:41 -2772.695945 0.3110 MDMin: 79 22:51:42 -2772.695958 0.1771 MDMin: 80 22:51:42 -2772.695982 0.3293 MDMin: 81 22:51:42 -2772.696004 0.5684 MDMin: 82 22:51:42 -2772.696019 0.5289 MDMin: 83 22:51:42 -2772.696030 0.2717 MDMin: 84 22:51:42 -2772.696043 0.1928 MDMin: 85 22:51:42 -2772.696064 0.3475 MDMin: 86 22:51:43 -2772.696082 0.5511 MDMin: 87 22:51:43 -2772.696095 0.4901 MDMin: 88 22:51:43 -2772.696105 0.2497 MDMin: 89 22:51:43 -2772.696116 0.1918 MDMin: 90 22:51:43 -2772.696134 0.3442 MDMin: 91 22:51:43 -2772.696150 0.5156 MDMin: 92 22:51:43 -2772.696161 0.4363 MDMin: 93 22:51:43 -2772.696170 0.2256 MDMin: 94 22:51:44 -2772.696180 0.1964 MDMin: 95 22:51:44 -2772.696196 0.3405 MDMin: 96 22:51:44 -2772.696209 0.4725 MDMin: 97 22:51:44 -2772.696218 0.3832 MDMin: 98 22:51:44 -2772.696226 0.1970 MDMin: 99 22:51:44 -2772.696236 0.1977 MDMin: 100 22:51:45 -2772.696250 0.3428 MDMin: 101 22:51:45 -2772.696261 0.4381 MDMin: 102 22:51:45 -2772.696269 0.3259 MDMin: 103 22:51:45 -2772.696276 0.1695 MDMin: 104 22:51:45 -2772.696286 0.2034 MDMin: 105 22:51:45 -2772.696298 0.3481 MDMin: 106 22:51:45 -2772.696307 0.4036 MDMin: 107 22:51:45 -2772.696314 0.2727 MDMin: 108 22:51:46 -2772.696320 0.1419 MDMin: 109 22:51:46 -2772.696330 0.2035 MDMin: 110 22:51:46 -2772.696340 0.3570 MDMin: 111 22:51:46 -2772.696348 0.3829 MDMin: 112 22:51:46 -2772.696354 0.2233 MDMin: 113 22:51:46 -2772.696360 0.1178 MDMin: 114 22:51:47 -2772.696369 0.2011 MDMin: 115 22:51:47 -2772.696379 0.3620 MDMin: 116 22:51:47 -2772.696385 0.3636 MDMin: 117 22:51:47 -2772.696390 0.1910 MDMin: 118 22:51:47 -2772.696395 0.1016 MDMin: 119 22:51:47 -2772.696404 0.1902 MDMin: 120 22:51:48 -2772.696413 0.3543 MDMin: 121 22:51:48 -2772.696419 0.3499 MDMin: 122 22:51:48 -2772.696423 0.1827 MDMin: 123 22:51:48 -2772.696427 0.0961 MDMin: 124 22:51:48 -2772.696435 0.1756 MDMin: 125 22:51:48 -2772.696443 0.3237 MDMin: 126 22:51:49 -2772.696448 0.3213 MDMin: 127 22:51:49 -2772.696452 0.1697 MDMin: 128 22:51:49 -2772.696456 0.0892 MDMin: 129 22:51:49 -2772.696462 0.1624 MDMin: 130 22:51:49 -2772.696469 0.3012 MDMin: 131 22:51:50 -2772.696474 0.3009 MDMin: 132 22:51:50 -2772.696477 0.1580 MDMin: 133 22:51:50 -2772.696481 0.0835 MDMin: 134 22:51:50 -2772.696487 0.1509 MDMin: 135 22:51:50 -2772.696493 0.2761 MDMin: 136 22:51:50 -2772.696497 0.2738 MDMin: 137 22:51:51 -2772.696500 0.1452 MDMin: 138 22:51:51 -2772.696503 0.0767 MDMin: 139 22:51:51 -2772.696508 0.1366 MDMin: 140 22:51:51 -2772.696513 0.2473 MDMin: 141 22:51:51 -2772.696517 0.2433 MDMin: 142 22:51:51 -2772.696520 0.1284 MDMin: 143 22:51:52 -2772.696523 0.0766 MDMin: 144 22:51:52 -2772.696527 0.1429 MDMin: 145 22:51:52 -2772.696532 0.2547 MDMin: 146 22:51:52 -2772.696535 0.2501 MDMin: 147 22:51:52 -2772.696538 0.1331 MDMin: 148 22:51:52 -2772.696540 0.0731 MDMin: 149 22:51:53 -2772.696544 0.1346 MDMin: 150 22:51:53 -2772.696549 0.2466 MDMin: 151 22:51:53 -2772.696551 0.2456 MDMin: 152 22:51:53 -2772.696554 0.1299 MDMin: 153 22:51:53 -2772.696556 0.0692 MDMin: 154 22:51:54 -2772.696559 0.1257 MDMin: 155 22:51:54 -2772.696563 0.2311 MDMin: 156 22:51:54 -2772.696566 0.2318 MDMin: 157 22:51:54 -2772.696568 0.1237 MDMin: 158 22:51:54 -2772.696570 0.0657 MDMin: 159 22:51:54 -2772.696573 0.1179 MDMin: 160 22:51:55 -2772.696576 0.2172 MDMin: 161 22:51:55 -2772.696578 0.2193 MDMin: 162 22:51:55 -2772.696580 0.1163 MDMin: 163 22:51:55 -2772.696582 0.0620 MDMin: 164 22:51:55 -2772.696585 0.1115 MDMin: 165 22:51:55 -2772.696588 0.2041 MDMin: 166 22:51:56 -2772.696590 0.2052 MDMin: 167 22:51:56 -2772.696591 0.1096 MDMin: 168 22:51:56 -2772.696593 0.0583 MDMin: 169 22:51:56 -2772.696596 0.1048 MDMin: 170 22:51:57 -2772.696598 0.1929 MDMin: 171 22:51:57 -2772.696600 0.1949 MDMin: 172 22:51:57 -2772.696601 0.1034 MDMin: 173 22:51:57 -2772.696603 0.0552 MDMin: 174 22:51:57 -2772.696605 0.0992 MDMin: 175 22:51:58 -2772.696607 0.1815 MDMin: 176 22:51:58 -2772.696609 0.1827 MDMin: 177 22:51:58 -2772.696610 0.0976 MDMin: 178 22:51:58 -2772.696611 0.0519 MDMin: 179 22:51:59 -2772.696614 0.0934 MDMin: 180 22:51:59 -2772.696616 0.1721 MDMin: 181 22:51:59 -2772.696617 0.1740 MDMin: 182 22:51:59 -2772.696618 0.0924 MDMin: 183 22:51:59 -2772.696619 0.0492 MDMin: 184 22:51:59 -2772.696621 0.0887 MDMin: 185 22:52:00 -2772.696623 0.1625 MDMin: 186 22:52:00 -2772.696624 0.1637 MDMin: 187 22:52:00 -2772.696625 0.0874 MDMin: 188 22:52:00 -2772.696626 0.0464 MDMin: 189 22:52:00 -2772.696628 0.0838 MDMin: 190 22:52:01 -2772.696630 0.1546 MDMin: 191 22:52:01 -2772.696631 0.1563 MDMin: 192 22:52:01 -2772.696632 0.0829 MDMin: 193 22:52:01 -2772.696632 0.0442 MDMin: 194 22:52:01 -2772.696634 0.0797 MDMin: 195 22:52:01 -2772.696635 0.1464 MDMin: 196 22:52:02 -2772.696636 0.1476 MDMin: 197 22:52:02 -2772.696637 0.0786 MDMin: 198 22:52:02 -2772.696638 0.0417 MDMin: 199 22:52:02 -2772.696639 0.0756 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2772.163815 Iterations: 18 Function evaluations: 36 Formation Energy: 3.43712830178 Migration Energy: 7.70042663078 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 22:52:06 -5430.675700 5.3242 MDMin: 1 22:52:06 -5430.680693 4.1642 MDMin: 2 22:52:07 -5430.692140 4.0011 MDMin: 3 22:52:07 -5430.695100 6.9392 MDMin: 4 22:52:07 -5430.698334 4.8886 MDMin: 5 22:52:07 -5430.699721 0.8478 MDMin: 6 22:52:08 -5430.702791 0.9362 MDMin: 7 22:52:08 -5430.704696 1.1281 MDMin: 8 22:52:08 -5430.705370 0.5602 MDMin: 9 22:52:09 -5430.707320 0.5134 MDMin: 10 22:52:09 -5430.709335 0.6313 MDMin: 11 22:52:09 -5430.710224 0.6558 MDMin: 12 22:52:09 -5430.710682 0.4369 MDMin: 13 22:52:10 -5430.711722 0.4089 MDMin: 14 22:52:10 -5430.713015 0.5349 MDMin: 15 22:52:10 -5430.713703 0.8129 MDMin: 16 22:52:11 -5430.713941 0.2989 MDMin: 17 22:52:11 -5430.714632 0.3180 MDMin: 18 22:52:11 -5430.715624 0.3387 MDMin: 19 22:52:11 -5430.716514 0.7184 MDMin: 20 22:52:12 -5430.716737 0.3431 MDMin: 21 22:52:12 -5430.716880 0.3400 MDMin: 22 22:52:13 -5430.717280 0.3318 MDMin: 23 22:52:13 -5430.717873 0.3141 MDMin: 24 22:52:13 -5430.718514 0.4278 MDMin: 25 22:52:14 -5430.718724 0.4505 MDMin: 26 22:52:14 -5430.718803 0.2403 MDMin: 27 22:52:14 -5430.719071 0.2081 MDMin: 28 22:52:14 -5430.719364 0.3324 MDMin: 29 22:52:15 -5430.719497 0.2388 MDMin: 30 22:52:15 -5430.719574 0.2488 MDMin: 31 22:52:15 -5430.719760 0.2639 MDMin: 32 22:52:15 -5430.720040 0.2648 MDMin: 33 22:52:16 -5430.720334 0.8717 MDMin: 34 22:52:16 -5430.720412 1.5577 MDMin: 35 22:52:16 -5430.720454 0.8645 MDMin: 36 22:52:16 -5430.720494 0.4204 MDMin: 37 22:52:17 -5430.720544 0.3889 MDMin: 38 22:52:17 -5430.720614 0.7102 MDMin: 39 22:52:17 -5430.720670 0.9345 MDMin: 40 22:52:17 -5430.720711 0.6497 MDMin: 41 22:52:18 -5430.720745 0.3369 MDMin: 42 22:52:18 -5430.720793 0.3924 MDMin: 43 22:52:18 -5430.720851 0.6548 MDMin: 44 22:52:19 -5430.720895 0.7264 MDMin: 45 22:52:19 -5430.720928 0.4739 MDMin: 46 22:52:19 -5430.720959 0.2679 MDMin: 47 22:52:19 -5430.721007 0.3979 MDMin: 48 22:52:20 -5430.721057 0.6837 MDMin: 49 22:52:20 -5430.721094 0.7104 MDMin: 50 22:52:20 -5430.721121 0.3961 MDMin: 51 22:52:21 -5430.721149 0.2463 MDMin: 52 22:52:21 -5430.721194 0.4326 MDMin: 53 22:52:21 -5430.721237 0.7144 MDMin: 54 22:52:21 -5430.721267 0.6625 MDMin: 55 22:52:22 -5430.721290 0.3451 MDMin: 56 22:52:22 -5430.721316 0.2623 MDMin: 57 22:52:22 -5430.721356 0.4571 MDMin: 58 22:52:23 -5430.721391 0.6963 MDMin: 59 22:52:23 -5430.721416 0.6127 MDMin: 60 22:52:23 -5430.721436 0.3051 MDMin: 61 22:52:24 -5430.721460 0.2588 MDMin: 62 22:52:24 -5430.721495 0.4709 MDMin: 63 22:52:24 -5430.721525 0.6664 MDMin: 64 22:52:24 -5430.721546 0.5263 MDMin: 65 22:52:25 -5430.721563 0.2739 MDMin: 66 22:52:25 -5430.721586 0.2832 MDMin: 67 22:52:25 -5430.721615 0.4788 MDMin: 68 22:52:25 -5430.721639 0.6004 MDMin: 69 22:52:26 -5430.721657 0.4509 MDMin: 70 22:52:26 -5430.721673 0.2295 MDMin: 71 22:52:26 -5430.721695 0.2823 MDMin: 72 22:52:27 -5430.721721 0.4971 MDMin: 73 22:52:27 -5430.721741 0.5692 MDMin: 74 22:52:27 -5430.721756 0.3561 MDMin: 75 22:52:27 -5430.721769 0.1851 MDMin: 76 22:52:28 -5430.721791 0.2870 MDMin: 77 22:52:28 -5430.721814 0.4873 MDMin: 78 22:52:28 -5430.721830 0.4953 MDMin: 79 22:52:29 -5430.721843 0.2963 MDMin: 80 22:52:29 -5430.721856 0.1989 MDMin: 81 22:52:29 -5430.721876 0.3158 MDMin: 82 22:52:30 -5430.721895 0.4981 MDMin: 83 22:52:30 -5430.721909 0.4740 MDMin: 84 22:52:30 -5430.721919 0.2508 MDMin: 85 22:52:30 -5430.721931 0.1855 MDMin: 86 22:52:31 -5430.721950 0.3272 MDMin: 87 22:52:31 -5430.721966 0.4936 MDMin: 88 22:52:31 -5430.721978 0.4242 MDMin: 89 22:52:32 -5430.721987 0.2223 MDMin: 90 22:52:32 -5430.721999 0.1919 MDMin: 91 22:52:32 -5430.722015 0.3276 MDMin: 92 22:52:33 -5430.722028 0.4570 MDMin: 93 22:52:33 -5430.722039 0.3783 MDMin: 94 22:52:33 -5430.722047 0.1930 MDMin: 95 22:52:34 -5430.722057 0.1886 MDMin: 96 22:52:34 -5430.722072 0.3313 MDMin: 97 22:52:34 -5430.722084 0.4301 MDMin: 98 22:52:34 -5430.722092 0.3206 MDMin: 99 22:52:35 -5430.722100 0.1682 MDMin: 100 22:52:35 -5430.722110 0.1980 MDMin: 101 22:52:35 -5430.722123 0.3348 MDMin: 102 22:52:36 -5430.722132 0.3908 MDMin: 103 22:52:36 -5430.722140 0.2712 MDMin: 104 22:52:36 -5430.722146 0.1433 MDMin: 105 22:52:36 -5430.722156 0.1969 MDMin: 106 22:52:37 -5430.722168 0.3424 MDMin: 107 22:52:37 -5430.722176 0.3719 MDMin: 108 22:52:37 -5430.722182 0.2209 MDMin: 109 22:52:37 -5430.722188 0.1174 MDMin: 110 22:52:38 -5430.722198 0.1972 MDMin: 111 22:52:38 -5430.722208 0.3494 MDMin: 112 22:52:38 -5430.722215 0.3495 MDMin: 113 22:52:39 -5430.722221 0.1845 MDMin: 114 22:52:39 -5430.722226 0.1047 MDMin: 115 22:52:39 -5430.722236 0.1912 MDMin: 116 22:52:40 -5430.722245 0.3435 MDMin: 117 22:52:40 -5430.722251 0.3337 MDMin: 118 22:52:40 -5430.722256 0.1716 MDMin: 119 22:52:40 -5430.722260 0.0901 MDMin: 120 22:52:41 -5430.722269 0.1734 MDMin: 121 22:52:41 -5430.722277 0.3240 MDMin: 122 22:52:41 -5430.722283 0.3159 MDMin: 123 22:52:42 -5430.722287 0.1670 MDMin: 124 22:52:42 -5430.722291 0.0867 MDMin: 125 22:52:42 -5430.722298 0.1579 MDMin: 126 22:52:43 -5430.722306 0.2963 MDMin: 127 22:52:43 -5430.722311 0.2969 MDMin: 128 22:52:43 -5430.722315 0.1531 MDMin: 129 22:52:43 -5430.722318 0.0805 MDMin: 130 22:52:44 -5430.722325 0.1485 MDMin: 131 22:52:44 -5430.722331 0.2728 MDMin: 132 22:52:44 -5430.722336 0.2674 MDMin: 133 22:52:45 -5430.722339 0.1414 MDMin: 134 22:52:45 -5430.722342 0.0736 MDMin: 135 22:52:45 -5430.722348 0.1342 MDMin: 136 22:52:46 -5430.722354 0.2491 MDMin: 137 22:52:46 -5430.722358 0.2429 MDMin: 138 22:52:46 -5430.722361 0.1256 MDMin: 139 22:52:46 -5430.722364 0.0981 MDMin: 140 22:52:47 -5430.722370 0.1739 MDMin: 141 22:52:47 -5430.722374 0.2566 MDMin: 142 22:52:47 -5430.722377 0.2176 MDMin: 143 22:52:48 -5430.722380 0.1149 MDMin: 144 22:52:48 -5430.722383 0.0997 MDMin: 145 22:52:48 -5430.722388 0.1699 MDMin: 146 22:52:48 -5430.722392 0.2360 MDMin: 147 22:52:49 -5430.722395 0.1957 MDMin: 148 22:52:49 -5430.722397 0.1015 MDMin: 149 22:52:49 -5430.722400 0.0983 MDMin: 150 22:52:49 -5430.722404 0.1705 MDMin: 151 22:52:50 -5430.722408 0.2227 MDMin: 152 22:52:50 -5430.722410 0.1704 MDMin: 153 22:52:50 -5430.722412 0.0898 MDMin: 154 22:52:50 -5430.722415 0.1018 MDMin: 155 22:52:51 -5430.722419 0.1723 MDMin: 156 22:52:51 -5430.722422 0.2062 MDMin: 157 22:52:51 -5430.722424 0.1477 MDMin: 158 22:52:52 -5430.722426 0.0776 MDMin: 159 22:52:52 -5430.722429 0.1021 MDMin: 160 22:52:52 -5430.722432 0.1771 MDMin: 161 22:52:52 -5430.722435 0.1976 MDMin: 162 22:52:53 -5430.722437 0.1242 MDMin: 163 22:52:53 -5430.722438 0.0656 MDMin: 164 22:52:53 -5430.722441 0.1035 MDMin: 165 22:52:54 -5430.722444 0.1823 MDMin: 166 22:52:54 -5430.722447 0.1882 MDMin: 167 22:52:54 -5430.722448 0.1049 MDMin: 168 22:52:55 -5430.722450 0.0585 MDMin: 169 22:52:55 -5430.722453 0.1027 MDMin: 170 22:52:55 -5430.722455 0.1834 MDMin: 171 22:52:56 -5430.722457 0.1816 MDMin: 172 22:52:56 -5430.722459 0.0937 MDMin: 173 22:52:56 -5430.722460 0.0516 MDMin: 174 22:52:56 -5430.722463 0.0981 MDMin: 175 22:52:56 -5430.722465 0.1794 MDMin: 176 22:52:57 -5430.722467 0.1738 MDMin: 177 22:52:57 -5430.722468 0.0913 MDMin: 178 22:52:57 -5430.722470 0.0481 MDMin: 179 22:52:57 -5430.722472 0.0903 MDMin: 180 22:52:58 -5430.722474 0.1704 MDMin: 181 22:52:58 -5430.722476 0.1697 MDMin: 182 22:52:58 -5430.722477 0.0873 MDMin: 183 22:52:59 -5430.722478 0.0456 MDMin: 184 22:52:59 -5430.722480 0.0857 MDMin: 185 22:52:59 -5430.722482 0.1605 MDMin: 186 22:52:59 -5430.722484 0.1588 MDMin: 187 22:53:00 -5430.722485 0.0831 MDMin: 188 22:53:00 -5430.722486 0.0429 MDMin: 189 22:53:00 -5430.722488 0.0806 MDMin: 190 22:53:01 -5430.722490 0.1538 MDMin: 191 22:53:01 -5430.722491 0.1540 MDMin: 192 22:53:01 -5430.722492 0.0790 MDMin: 193 22:53:02 -5430.722493 0.0411 MDMin: 194 22:53:02 -5430.722494 0.0774 MDMin: 195 22:53:02 -5430.722496 0.1454 MDMin: 196 22:53:02 -5430.722497 0.1438 MDMin: 197 22:53:03 -5430.722498 0.0749 MDMin: 198 22:53:03 -5430.722499 0.0386 MDMin: 199 22:53:03 -5430.722500 0.0730 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 5430.181479 Iterations: 17 Function evaluations: 34 Formation Energy: 3.43699245008 Migration Energy: 7.70847384204 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [3, 7.5903297257700615, 3.4375654365537684] [4, 7.700426630777656, 3.4371283017817404] [5, 7.708473842040803, 3.436992450082471] [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: [7.5903297257700615, 7.700426630777656] Fitting Results: (array([ 7.78076762, -5.14182302]), 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: [7.700426630777656, 7.708473842040803] Fitting Results: (array([ 7.71691682, -1.05537197]), 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: [7.5903297257700615, 7.700426630777656, 7.708473842040803] Fitting Results: (array([ 7.75339352, -4.30170804]), array([0.00032736]), 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: [3.4375654365537684, 3.4371283017817404] Fitting Results: (array([3.43680931, 0.02041538]), 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: [3.4371283017817404, 3.436992450082471] Fitting Results: (array([3.43684992, 0.01781662]), 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: [3.4375654365537684, 3.4371283017817404, 3.436992450082471] Fitting Results: (array([3.43682672, 0.01988111]), array([1.32392588e-10]), 2, array([1.73240492, 0.02128544])) Vacancy Migration Energy: [7.716916817792297, 0.03647672519199806] Vacancy Formation Energy: [3.4368499171520877, 3.527106298005468e-05] FIRE Uncertainty: 2.65695016424e-05 [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" 7.716916817792297 "source-unit" "eV" "source-std-uncert-value" 0.03647672519199806 } "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" 6.36304944754 "source-unit" "angstrom" } "host-b" { "source-value" 6.36304944754 "source-unit" "angstrom" } "host-c" { "source-value" 6.36304944754 "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" 3.4368499171520877 "source-unit" "eV" "source-std-uncert-value" 3.527106298005468e-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" 6.36304944754 "source-unit" "angstrom" } "host-b" { "source-value" 6.36304944754 "source-unit" "angstrom" } "host-c" { "source-value" 6.36304944754 "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" -43.574189750702566 "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" 6.36304944754 "source-unit" "angstrom" } "reservoir-b" { "source-value" 6.36304944754 "source-unit" "angstrom" } "reservoir-c" { "source-value" 6.36304944754 "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" ] } } ]