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: He EAM_Dynamo_BonnyGrigorevTerentyev_2014EAM2_WHHe__MO_626183701337_000 hcp [1.609962834887165, 2.6294088722213047] Cell Size Min: 5 Cell Size Max: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:41:23 -262.087354 5.3094 MDMin: 1 12:41:23 -262.764736 2.2457 MDMin: 2 12:41:23 -262.591129 3.1977 MDMin: 3 12:41:24 -262.339851 3.7226 MDMin: 4 12:41:24 -261.701945 4.5570 MDMin: 5 12:41:25 -260.583987 6.2292 MDMin: 6 12:41:25 -257.413372 7.9154 MDMin: 7 12:41:25 -251.820200 11.8236 MDMin: 8 12:41:26 -239.771213 15.0801 MDMin: 9 12:41:27 -225.813099 20.2940 MDMin: 10 12:41:27 -192.879029 20.5084 MDMin: 11 12:41:28 -171.172700 26.9678 MDMin: 12 12:41:29 -119.706119 32.3719 MDMin: 13 12:41:30 -15.206456 33.3971 MDMin: 14 12:41:31 197.416101 69.1019 MDMin: 15 12:41:31 845.868881 87.7208 MDMin: 16 12:41:33 3984.843667 281.8544 MDMin: 17 12:41:35 4791.956965 255.6375 MDMin: 18 12:41:36 5238.920196 367.2277 MDMin: 19 12:41:38 6003.858400 344.6533 MDMin: 20 12:41:40 5107.740538 312.4226 MDMin: 21 12:41:43 5623.246973 359.8228 MDMin: 22 12:41:45 4383.591280 366.5207 MDMin: 23 12:41:47 4153.987479 259.2096 MDMin: 24 12:41:50 3301.713129 252.4565 MDMin: 25 12:41:55 3325.185715 272.7069 MDMin: 26 12:41:58 3451.832857 244.3791 MDMin: 27 12:42:02 3011.248823 243.5900 MDMin: 28 12:42:06 3116.124540 213.1773 MDMin: 29 12:42:09 2889.775759 226.9064 MDMin: 30 12:42:12 2807.348681 222.1757 MDMin: 31 12:42:14 2645.255977 219.1109 MDMin: 32 12:42:18 2639.763518 218.8342 MDMin: 33 12:42:20 2323.549280 209.1107 MDMin: 34 12:42:24 2200.826658 220.2088 MDMin: 35 12:42:26 2190.800943 201.6720 MDMin: 36 12:42:28 2136.589395 236.8712 MDMin: 37 12:42:30 1724.100479 230.8651 MDMin: 38 12:42:32 1961.542280 195.5847 MDMin: 39 12:42:35 1737.916988 205.2013 MDMin: 40 12:42:38 1769.679413 191.1017 MDMin: 41 12:42:41 1501.054707 206.0064 MDMin: 42 12:42:44 1477.975808 209.2100 MDMin: 43 12:42:48 1666.516185 193.0321 MDMin: 44 12:42:51 1257.210921 170.7998 MDMin: 45 12:42:54 1305.866309 186.5922 MDMin: 46 12:42:57 1362.237944 218.7235 MDMin: 47 12:42:59 1241.919062 176.2255 MDMin: 48 12:43:01 1148.441350 235.1090 MDMin: 49 12:43:05 1280.235167 194.5527 MDMin: 50 12:43:09 970.899715 186.6003 MDMin: 51 12:43:11 961.793255 201.5641 MDMin: 52 12:43:13 1053.575724 243.2967 MDMin: 53 12:43:16 1120.608477 189.2994 MDMin: 54 12:43:20 855.123004 157.5002 MDMin: 55 12:43:22 877.323036 159.3209 MDMin: 56 12:43:24 808.693996 150.6652 MDMin: 57 12:43:26 711.189821 170.6405 MDMin: 58 12:43:29 712.026117 156.1528 MDMin: 59 12:43:31 706.318836 179.6380 MDMin: 60 12:43:34 722.614683 165.0490 MDMin: 61 12:43:37 681.919720 160.9114 MDMin: 62 12:43:39 599.903320 220.1321 MDMin: 63 12:43:42 648.253923 156.9397 MDMin: 64 12:43:46 554.692254 160.7053 MDMin: 65 12:43:48 620.215115 164.5403 MDMin: 66 12:43:50 573.179114 169.5414 MDMin: 67 12:43:52 613.349099 148.2614 MDMin: 68 12:43:55 632.682872 159.1659 MDMin: 69 12:43:57 621.266389 229.6948 MDMin: 70 12:44:00 544.776884 148.1060 MDMin: 71 12:44:04 637.668006 161.2573 MDMin: 72 12:44:06 678.842548 143.6337 MDMin: 73 12:44:08 730.085961 162.0053 MDMin: 74 12:44:10 508.087879 152.0969 MDMin: 75 12:44:13 433.129509 153.2292 MDMin: 76 12:44:15 399.321180 154.9692 MDMin: 77 12:44:17 434.568111 136.3153 MDMin: 78 12:44:19 359.099930 131.9010 MDMin: 79 12:44:20 330.537240 113.0564 MDMin: 80 12:44:23 275.264116 142.7980 MDMin: 81 12:44:26 356.552140 165.6991 MDMin: 82 12:44:29 314.072868 134.1250 MDMin: 83 12:44:31 357.341446 119.9685 MDMin: 84 12:44:34 316.676141 144.1428 MDMin: 85 12:44:35 282.144060 148.5207 MDMin: 86 12:44:37 346.403315 130.2916 MDMin: 87 12:44:39 284.939338 109.0983 MDMin: 88 12:44:40 315.828808 184.1332 MDMin: 89 12:44:42 255.929994 125.1472 MDMin: 90 12:44:44 200.145173 97.5655 MDMin: 91 12:44:47 218.014554 107.6951 MDMin: 92 12:44:49 183.588520 110.3277 MDMin: 93 12:44:50 190.220608 103.3273 MDMin: 94 12:44:52 251.510466 95.4201 MDMin: 95 12:44:54 247.948032 108.2638 MDMin: 96 12:44:57 290.378622 107.5760 MDMin: 97 12:45:00 143.640426 100.9931 MDMin: 98 12:45:02 68.232377 92.6365 MDMin: 99 12:45:04 32.005361 90.3137 MDMin: 100 12:45:06 15.233832 86.0655 MDMin: 101 12:45:08 -12.798613 44.2180 MDMin: 102 12:45:10 -18.281446 63.4349 MDMin: 103 12:45:12 -23.898814 52.6972 MDMin: 104 12:45:14 -38.818102 41.5728 MDMin: 105 12:45:16 -26.901239 52.4450 MDMin: 106 12:45:18 -42.738225 19.6950 MDMin: 107 12:45:21 -44.324207 19.1762 MDMin: 108 12:45:23 -50.868443 11.4312 MDMin: 109 12:45:25 -52.587769 12.0771 MDMin: 110 12:45:27 -53.847689 13.8975 MDMin: 111 12:45:30 -54.762711 11.3005 MDMin: 112 12:45:32 -55.393112 10.0504 MDMin: 113 12:45:34 -56.104482 11.4059 MDMin: 114 12:45:37 -56.541627 11.6148 MDMin: 115 12:45:39 -57.074827 11.6336 MDMin: 116 12:45:41 -57.488854 9.5097 MDMin: 117 12:45:43 -58.043201 13.9739 MDMin: 118 12:45:45 -58.421343 18.4618 MDMin: 119 12:45:48 -59.000016 13.1038 MDMin: 120 12:45:50 -59.499874 8.5112 MDMin: 121 12:45:53 -60.134237 8.7000 MDMin: 122 12:45:55 -60.584684 11.7543 MDMin: 123 12:45:58 -61.151747 15.9381 MDMin: 124 12:46:00 -61.592540 12.7830 MDMin: 125 12:46:02 -62.083985 11.8582 MDMin: 126 12:46:04 -62.411203 11.4999 MDMin: 127 12:46:06 -62.715635 12.3463 MDMin: 128 12:46:09 -62.939458 14.0867 MDMin: 129 12:46:10 -63.299402 13.3215 MDMin: 130 12:46:13 -63.490306 8.0705 MDMin: 131 12:46:16 -63.606213 12.0072 MDMin: 132 12:46:19 -63.585643 11.9241 MDMin: 133 12:46:22 -63.770649 13.3717 MDMin: 134 12:46:23 -64.138893 9.3546 MDMin: 135 12:46:25 -64.338123 12.0189 MDMin: 136 12:46:27 -64.371757 15.2389 MDMin: 137 12:46:29 -64.671745 12.6553 MDMin: 138 12:46:31 -65.029611 7.2252 MDMin: 139 12:46:33 -65.344290 7.3993 MDMin: 140 12:46:35 -65.452591 13.2826 MDMin: 141 12:46:38 -60.781118 18.6198 MDMin: 142 12:46:39 -65.447502 12.3414 MDMin: 143 12:46:40 -66.099610 6.4862 MDMin: 144 12:46:42 -66.259136 11.0116 MDMin: 145 12:46:44 -66.073399 19.6217 MDMin: 146 12:46:46 -65.859837 12.3159 MDMin: 147 12:46:48 -66.593105 8.4805 MDMin: 148 12:46:49 -66.907393 5.2358 MDMin: 149 12:46:51 -66.839307 11.9660 MDMin: 150 12:46:53 -66.302677 17.7971 MDMin: 151 12:46:56 -66.687010 16.7555 MDMin: 152 12:46:58 -67.488939 8.1850 MDMin: 153 12:47:00 -67.758333 8.1056 MDMin: 154 12:47:02 -67.639515 16.8750 MDMin: 155 12:47:04 -65.696704 22.0228 MDMin: 156 12:47:06 -67.567797 12.5690 MDMin: 157 12:47:09 -68.432260 6.9174 MDMin: 158 12:47:12 -68.655635 10.2056 MDMin: 159 12:47:14 -68.736626 23.2684 MDMin: 160 12:47:16 -67.720102 27.5756 MDMin: 161 12:47:18 -68.969937 11.0597 MDMin: 162 12:47:21 -69.334129 8.0553 MDMin: 163 12:47:23 -69.479744 11.6318 MDMin: 164 12:47:25 -69.389959 23.4596 MDMin: 165 12:47:28 -69.333711 18.5165 MDMin: 166 12:47:30 -69.538322 10.4563 MDMin: 167 12:47:32 -69.929826 7.6432 MDMin: 168 12:47:34 -69.902554 16.2640 MDMin: 169 12:47:37 -69.500271 25.2503 MDMin: 170 12:47:39 -64.998483 28.4019 MDMin: 171 12:47:42 -69.596359 10.7568 MDMin: 172 12:47:43 -70.080562 5.8423 MDMin: 173 12:47:46 -69.882883 10.1368 MDMin: 174 12:47:47 -68.882654 20.5083 MDMin: 175 12:47:49 -63.158531 20.0987 MDMin: 176 12:47:51 -69.422655 16.7200 MDMin: 177 12:47:53 -70.322194 12.8497 MDMin: 178 12:47:55 -70.192421 14.1127 MDMin: 179 12:47:57 -68.911304 24.8035 MDMin: 180 12:47:59 -68.772806 16.9574 MDMin: 181 12:48:01 -70.335889 7.8091 MDMin: 182 12:48:03 -70.717262 4.0786 MDMin: 183 12:48:06 -70.489652 9.9590 MDMin: 184 12:48:08 -69.292619 19.5628 MDMin: 185 12:48:09 -69.373754 22.6206 MDMin: 186 12:48:10 -70.436119 6.7134 MDMin: 187 12:48:12 -71.077190 6.9285 MDMin: 188 12:48:13 -70.859610 18.5000 MDMin: 189 12:48:15 -70.038814 21.3429 MDMin: 190 12:48:17 -69.370798 19.3613 MDMin: 191 12:48:19 -71.002377 10.2011 MDMin: 192 12:48:20 -71.433782 6.1730 MDMin: 193 12:48:22 -71.310748 10.2728 MDMin: 194 12:48:23 -70.536209 20.9578 MDMin: 195 12:48:26 -70.261144 16.1712 MDMin: 196 12:48:28 -71.133688 8.6087 MDMin: 197 12:48:30 -71.756979 5.0700 MDMin: 198 12:48:32 -71.511288 8.9694 MDMin: 199 12:48:34 -70.591445 16.5744 MDMin: 200 12:48:35 -69.697957 15.1159 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 74.542254 Iterations: 18 Function evaluations: 36 Formation Energy: 1.06898650859398 Migration Energy: 190.68062168781648 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:48:40 -456.726474 5.3097 MDMin: 1 12:48:42 -457.403920 2.2457 MDMin: 2 12:48:43 -457.232822 3.1974 MDMin: 3 12:48:43 -456.933364 3.7935 MDMin: 4 12:48:45 -456.135649 4.7733 MDMin: 5 12:48:46 -454.542135 6.8853 MDMin: 6 12:48:47 -450.017183 8.7862 MDMin: 7 12:48:49 -441.616278 13.3140 MDMin: 8 12:48:49 -424.047718 17.8397 MDMin: 9 12:48:51 -400.810478 24.3068 MDMin: 10 12:48:52 -339.289057 31.9854 MDMin: 11 12:48:53 -265.659122 37.2344 MDMin: 12 12:48:55 -124.431830 60.6644 MDMin: 13 12:48:57 304.907699 105.5287 MDMin: 14 12:48:59 2581.840632 234.1144 MDMin: 15 12:49:01 8658.202034 268.1958 MDMin: 16 12:49:03 9022.837463 319.7453 MDMin: 17 12:49:07 8568.256818 334.5151 MDMin: 18 12:49:09 9736.486346 365.5169 MDMin: 19 12:49:10 10500.553077 431.2284 MDMin: 20 12:49:13 7226.230082 345.9624 MDMin: 21 12:49:16 6390.475803 319.0837 MDMin: 22 12:49:18 6200.687894 245.7641 MDMin: 23 12:49:19 5810.273113 238.2101 MDMin: 24 12:49:21 6200.578656 280.3949 MDMin: 25 12:49:24 5694.369389 233.2711 MDMin: 26 12:49:27 5171.793399 239.9370 MDMin: 27 12:49:30 4951.861920 250.9093 MDMin: 28 12:49:31 4858.414362 325.0387 MDMin: 29 12:49:34 5052.832704 246.1534 MDMin: 30 12:49:38 4539.557572 270.1362 MDMin: 31 12:49:40 4260.777773 261.8818 MDMin: 32 12:49:43 4364.555797 252.5807 MDMin: 33 12:49:46 4058.261990 225.6771 MDMin: 34 12:49:48 4011.035509 281.3917 MDMin: 35 12:49:50 3878.370301 217.4928 MDMin: 36 12:49:51 3759.277587 248.3438 MDMin: 37 12:49:54 3846.009429 242.7480 MDMin: 38 12:49:57 3638.547517 243.9566 MDMin: 39 12:49:59 3301.340332 236.3754 MDMin: 40 12:50:01 3230.371364 209.4214 MDMin: 41 12:50:03 3155.524418 261.4483 MDMin: 42 12:50:05 2972.194460 243.9927 MDMin: 43 12:50:06 3163.635536 200.6838 MDMin: 44 12:50:08 2680.927807 221.4168 MDMin: 45 12:50:09 2930.001496 216.1563 MDMin: 46 12:50:10 2982.211150 216.7082 MDMin: 47 12:50:11 2580.226939 220.2428 MDMin: 48 12:50:12 2688.793705 189.2680 MDMin: 49 12:50:12 2436.613588 227.1055 MDMin: 50 12:50:13 2328.759901 182.3340 MDMin: 51 12:50:13 2354.238923 204.9133 MDMin: 52 12:50:14 2692.165800 231.3697 MDMin: 53 12:50:15 2126.819997 193.1413 MDMin: 54 12:50:16 2126.893494 202.9096 MDMin: 55 12:50:17 2212.866554 251.5198 MDMin: 56 12:50:17 2137.995684 207.0096 MDMin: 57 12:50:18 1960.866227 174.2160 MDMin: 58 12:50:18 2267.212703 167.8755 MDMin: 59 12:50:19 1784.999201 221.3578 MDMin: 60 12:50:20 2096.686970 184.4989 MDMin: 61 12:50:20 1769.600023 203.3589 MDMin: 62 12:50:21 1602.617286 169.2262 MDMin: 63 12:50:22 1544.548570 206.2981 MDMin: 64 12:50:22 1590.315742 194.6296 MDMin: 65 12:50:23 1559.552258 212.1371 MDMin: 66 12:50:24 1836.272943 208.0495 MDMin: 67 12:50:24 1426.368698 161.4829 MDMin: 68 12:50:25 1626.648798 152.0004 MDMin: 69 12:50:26 1379.104936 178.7211 MDMin: 70 12:50:26 1453.216913 248.0230 MDMin: 71 12:50:27 1332.005698 162.3957 MDMin: 72 12:50:28 1280.811782 201.6713 MDMin: 73 12:50:28 1364.905227 192.7289 MDMin: 74 12:50:29 1240.920015 161.5933 MDMin: 75 12:50:29 1378.585851 176.1794 MDMin: 76 12:50:30 1322.880694 198.2724 MDMin: 77 12:50:30 1103.581679 165.9719 MDMin: 78 12:50:31 1143.861833 166.4305 MDMin: 79 12:50:32 1287.599254 184.8161 MDMin: 80 12:50:32 1058.528300 161.7787 MDMin: 81 12:50:33 1021.057013 193.0508 MDMin: 82 12:50:33 1085.587029 164.5891 MDMin: 83 12:50:34 913.981664 184.4086 MDMin: 84 12:50:34 996.028705 187.0051 MDMin: 85 12:50:35 1081.090284 169.3801 MDMin: 86 12:50:35 1021.786634 164.7631 MDMin: 87 12:50:36 1020.403515 181.9230 MDMin: 88 12:50:36 928.992593 183.3718 MDMin: 89 12:50:37 966.546785 167.3049 MDMin: 90 12:50:37 765.732919 181.8283 MDMin: 91 12:50:38 743.155148 183.7760 MDMin: 92 12:50:38 728.645314 165.6699 MDMin: 93 12:50:39 614.085486 162.0032 MDMin: 94 12:50:39 559.575930 180.6193 MDMin: 95 12:50:40 634.408141 171.2337 MDMin: 96 12:50:40 592.410516 140.1835 MDMin: 97 12:50:41 590.476376 143.6747 MDMin: 98 12:50:41 546.403349 127.3518 MDMin: 99 12:50:42 622.808894 162.4267 MDMin: 100 12:50:42 595.381390 151.3925 MDMin: 101 12:50:43 498.293158 146.9599 MDMin: 102 12:50:43 530.282427 124.2634 MDMin: 103 12:50:44 602.493062 124.4449 MDMin: 104 12:50:44 463.591834 137.8272 MDMin: 105 12:50:45 529.424783 186.7144 MDMin: 106 12:50:45 364.152321 154.3093 MDMin: 107 12:50:46 458.668201 139.3400 MDMin: 108 12:50:46 553.662847 179.0620 MDMin: 109 12:50:47 410.988312 143.2694 MDMin: 110 12:50:47 613.866101 156.1983 MDMin: 111 12:50:48 619.393658 142.2175 MDMin: 112 12:50:48 508.651936 127.2998 MDMin: 113 12:50:49 409.056152 149.9812 MDMin: 114 12:50:49 568.994177 124.3011 MDMin: 115 12:50:50 444.712990 126.6496 MDMin: 116 12:50:50 600.477314 124.6101 MDMin: 117 12:50:51 562.007109 125.3608 MDMin: 118 12:50:51 469.796148 120.1274 MDMin: 119 12:50:52 372.353285 203.8628 MDMin: 120 12:50:52 354.518580 144.1490 MDMin: 121 12:50:53 229.022811 125.5953 MDMin: 122 12:50:53 297.490383 108.3959 MDMin: 123 12:50:54 241.061025 112.9735 MDMin: 124 12:50:54 243.343571 125.4672 MDMin: 125 12:50:55 264.954100 211.4086 MDMin: 126 12:50:55 208.894081 145.8330 MDMin: 127 12:50:56 268.245377 129.2744 MDMin: 128 12:50:56 186.535753 117.4522 MDMin: 129 12:50:57 237.722365 105.5319 MDMin: 130 12:50:57 177.764098 80.3962 MDMin: 131 12:50:58 123.993073 132.3844 MDMin: 132 12:50:58 204.645521 100.2028 MDMin: 133 12:50:58 92.298649 122.3606 MDMin: 134 12:50:59 82.334108 84.2568 MDMin: 135 12:50:59 85.819583 107.4415 MDMin: 136 12:51:00 75.382825 90.4514 MDMin: 137 12:51:00 34.110695 95.3468 MDMin: 138 12:51:01 54.439608 124.7337 MDMin: 139 12:51:01 3.523099 104.7821 MDMin: 140 12:51:02 -4.493978 90.3101 MDMin: 141 12:51:02 -20.612516 95.3119 MDMin: 142 12:51:03 -4.491149 94.5537 MDMin: 143 12:51:03 -10.949623 116.2407 MDMin: 144 12:51:03 -24.710522 73.3866 MDMin: 145 12:51:04 -23.410718 101.7468 MDMin: 146 12:51:04 -35.785984 140.7628 MDMin: 147 12:51:05 -35.310239 86.0768 MDMin: 148 12:51:05 -70.998871 59.8692 MDMin: 149 12:51:06 -85.320326 35.7716 MDMin: 150 12:51:06 -92.781834 25.3109 MDMin: 151 12:51:06 -99.901093 30.5551 MDMin: 152 12:51:07 -98.909832 23.6192 MDMin: 153 12:51:07 -104.177258 17.2342 MDMin: 154 12:51:08 -109.065856 10.1261 MDMin: 155 12:51:08 -111.531446 5.3323 MDMin: 156 12:51:09 -112.766322 13.2469 MDMin: 157 12:51:09 -105.852148 28.0281 MDMin: 158 12:51:09 -113.206536 16.3879 MDMin: 159 12:51:10 -115.139749 6.8858 MDMin: 160 12:51:10 -116.546348 8.3939 MDMin: 161 12:51:11 -114.604005 23.9416 MDMin: 162 12:51:11 -109.506705 30.4454 MDMin: 163 12:51:12 -118.151160 18.5861 MDMin: 164 12:51:12 -119.447526 7.6154 MDMin: 165 12:51:12 -118.793070 19.8659 MDMin: 166 12:51:13 -115.838010 27.4303 MDMin: 167 12:51:13 -119.641917 14.5811 MDMin: 168 12:51:14 -120.428689 8.3202 MDMin: 169 12:51:14 -121.808282 7.9901 MDMin: 170 12:51:14 -122.355641 18.0493 MDMin: 171 12:51:15 -117.804119 27.1827 MDMin: 172 12:51:15 -120.709392 19.9946 MDMin: 173 12:51:16 -123.550986 9.1385 MDMin: 174 12:51:16 -124.030733 8.0109 MDMin: 175 12:51:17 -121.969544 18.6610 MDMin: 176 12:51:17 -122.115636 17.1211 MDMin: 177 12:51:17 -124.814188 8.5195 MDMin: 178 12:51:18 -125.724401 7.2905 MDMin: 179 12:51:18 -125.813220 21.4032 MDMin: 180 12:51:19 -99.969300 35.2436 MDMin: 181 12:51:19 -117.843497 31.3978 MDMin: 182 12:51:19 -126.378015 9.5710 MDMin: 183 12:51:20 -127.108435 11.9727 MDMin: 184 12:51:20 -122.940540 24.5217 MDMin: 185 12:51:21 -124.914103 18.7250 MDMin: 186 12:51:21 -127.529168 8.7255 MDMin: 187 12:51:22 -128.377528 8.2977 MDMin: 188 12:51:22 -126.514406 13.9752 MDMin: 189 12:51:22 -121.379984 19.0313 MDMin: 190 12:51:23 -125.387976 22.2223 MDMin: 191 12:51:23 -129.569226 10.3989 MDMin: 192 12:51:24 -130.329918 10.1729 MDMin: 193 12:51:24 -129.376501 20.5042 MDMin: 194 12:51:24 -118.708959 38.0321 MDMin: 195 12:51:25 -128.914408 24.3784 MDMin: 196 12:51:25 -131.699575 23.4417 MDMin: 197 12:51:26 -131.847682 18.3966 MDMin: 198 12:51:26 -128.693987 14.9360 MDMin: 199 12:51:27 -124.587806 20.4644 MDMin: 200 12:51:27 -130.015170 11.9103 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 144.212791 Iterations: 19 Function evaluations: 38 Formation Energy: 1.0689808545752726 Migration Energy: 315.6491218494784 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 12:51:29 -728.365578 5.3098 MDMin: 1 12:51:29 -729.043023 2.2459 MDMin: 2 12:51:29 -728.871952 3.1974 MDMin: 3 12:51:30 -728.578576 3.7897 MDMin: 4 12:51:30 -727.826241 4.7396 MDMin: 5 12:51:30 -726.426659 6.6813 MDMin: 6 12:51:30 -722.550091 9.0375 MDMin: 7 12:51:31 -715.216339 13.6561 MDMin: 8 12:51:31 -700.060897 18.2413 MDMin: 9 12:51:31 -679.914641 23.2687 MDMin: 10 12:51:32 -629.127824 36.4058 MDMin: 11 12:51:32 -564.002851 35.8033 MDMin: 12 12:51:32 -457.870993 96.9380 MDMin: 13 12:51:33 -201.394534 55.8253 MDMin: 14 12:51:33 430.987448 94.3113 MDMin: 15 12:51:33 2451.327245 162.6381 MDMin: 16 12:51:34 7658.371266 272.6457 MDMin: 17 12:51:34 10768.890969 276.7822 MDMin: 18 12:51:35 12404.709099 354.2274 MDMin: 19 12:51:36 13788.695016 333.7428 MDMin: 20 12:51:37 13767.884640 353.1574 MDMin: 21 12:51:38 13629.445281 389.3427 MDMin: 22 12:51:39 13616.738224 334.3534 MDMin: 23 12:51:40 13660.230167 351.4913 MDMin: 24 12:51:41 10893.760511 317.4924 MDMin: 25 12:51:42 9790.378894 291.2586 MDMin: 26 12:51:43 9853.927792 279.1167 MDMin: 27 12:51:44 9516.954878 323.8259 MDMin: 28 12:51:45 9403.961419 271.8268 MDMin: 29 12:51:46 9251.855597 234.0740 MDMin: 30 12:51:47 8970.567451 259.4700 MDMin: 31 12:51:48 8355.732761 275.9095 MDMin: 32 12:51:49 9070.129344 265.3437 MDMin: 33 12:51:50 7995.627945 304.1676 MDMin: 34 12:51:51 8804.150781 252.9081 MDMin: 35 12:51:52 8506.318132 259.4710 MDMin: 36 12:51:53 7623.738103 270.1615 MDMin: 37 12:51:53 7279.917382 279.9967 MDMin: 38 12:51:54 7061.003146 262.1286 MDMin: 39 12:51:55 6579.171987 257.4657 MDMin: 40 12:51:56 6515.855600 254.8487 MDMin: 41 12:51:57 6726.990729 257.9086 MDMin: 42 12:51:58 6396.927058 239.7352 MDMin: 43 12:51:59 6338.646535 250.7397 MDMin: 44 12:52:00 6161.257003 266.5358 MDMin: 45 12:52:01 5611.726820 372.0395 MDMin: 46 12:52:01 5404.937668 209.4821 MDMin: 47 12:52:02 5622.645691 283.5670 MDMin: 48 12:52:03 5504.632226 214.5999 MDMin: 49 12:52:04 5177.740832 240.9761 MDMin: 50 12:52:05 5058.639009 223.4659 MDMin: 51 12:52:06 4955.328823 249.6124 MDMin: 52 12:52:07 4614.570323 209.0765 MDMin: 53 12:52:08 4902.319605 215.8693 MDMin: 54 12:52:08 5354.109121 252.1469 MDMin: 55 12:52:09 4367.118686 227.0079 MDMin: 56 12:52:10 4305.402434 284.3886 MDMin: 57 12:52:11 4546.678719 224.2210 MDMin: 58 12:52:12 4766.917807 224.7862 MDMin: 59 12:52:13 4334.616148 207.4852 MDMin: 60 12:52:13 3911.289835 259.1972 MDMin: 61 12:52:14 3898.648742 213.1842 MDMin: 62 12:52:15 3812.572211 210.0429 MDMin: 63 12:52:16 4100.338249 204.8991 MDMin: 64 12:52:17 3693.612121 231.7525 MDMin: 65 12:52:18 3718.970005 303.7949 MDMin: 66 12:52:18 3638.883583 241.2646 MDMin: 67 12:52:19 3368.888359 196.5772 MDMin: 68 12:52:20 3406.222496 239.7003 MDMin: 69 12:52:21 3140.255954 199.8590 MDMin: 70 12:52:22 3305.662253 298.7626 MDMin: 71 12:52:22 3359.620625 227.2618 MDMin: 72 12:52:23 3189.531142 207.4903 MDMin: 73 12:52:24 3349.602756 202.8057 MDMin: 74 12:52:25 3248.550555 237.6015 MDMin: 75 12:52:26 2948.332825 208.7317 MDMin: 76 12:52:26 2881.800354 250.1548 MDMin: 77 12:52:27 2897.112197 200.0257 MDMin: 78 12:52:28 2844.119056 213.8915 MDMin: 79 12:52:29 2638.607404 234.6291 MDMin: 80 12:52:29 2640.444668 200.9772 MDMin: 81 12:52:30 2512.702775 217.1784 MDMin: 82 12:52:31 2457.489125 210.2907 MDMin: 83 12:52:32 2460.511459 200.7507 MDMin: 84 12:52:33 2370.585459 239.7360 MDMin: 85 12:52:33 2276.820384 203.1518 MDMin: 86 12:52:34 2260.906827 187.9426 MDMin: 87 12:52:35 2099.520817 247.0626 MDMin: 88 12:52:36 2213.514324 204.0170 MDMin: 89 12:52:37 2258.915193 182.9535 MDMin: 90 12:52:37 2289.182347 175.2666 MDMin: 91 12:52:38 2240.710042 185.9646 MDMin: 92 12:52:39 2235.415440 189.1942 MDMin: 93 12:52:40 1878.707846 183.8365 MDMin: 94 12:52:41 1912.286936 260.9956 MDMin: 95 12:52:41 1809.274047 172.3432 MDMin: 96 12:52:42 1804.493333 217.4399 MDMin: 97 12:52:43 1844.433060 198.9467 MDMin: 98 12:52:44 1707.800484 220.9133 MDMin: 99 12:52:44 1684.670432 186.6152 MDMin: 100 12:52:45 1558.980358 203.7826 MDMin: 101 12:52:46 1699.984857 182.0274 MDMin: 102 12:52:47 1695.874828 216.6826 MDMin: 103 12:52:48 1701.074691 227.6802 MDMin: 104 12:52:48 1516.270097 181.2954 MDMin: 105 12:52:49 1513.140589 200.1410 MDMin: 106 12:52:50 1476.637575 205.0762 MDMin: 107 12:52:51 1587.963574 208.7750 MDMin: 108 12:52:51 1638.417928 174.6638 MDMin: 109 12:52:52 1790.284646 244.4360 MDMin: 110 12:52:53 1658.326789 154.3887 MDMin: 111 12:52:54 1503.746135 194.3355 MDMin: 112 12:52:55 1593.919402 190.7121 MDMin: 113 12:52:55 1440.415966 246.1851 MDMin: 114 12:52:56 1514.613889 153.6526 MDMin: 115 12:52:57 1260.228276 188.9787 MDMin: 116 12:52:58 1370.754245 172.1240 MDMin: 117 12:52:58 1297.016815 190.7609 MDMin: 118 12:52:59 1206.945624 197.3212 MDMin: 119 12:53:00 1305.679905 238.3874 MDMin: 120 12:53:01 1362.528738 181.9499 MDMin: 121 12:53:02 1365.996515 165.3875 MDMin: 122 12:53:02 1330.128458 178.7499 MDMin: 123 12:53:03 1561.753570 195.4504 MDMin: 124 12:53:04 1252.230808 170.3467 MDMin: 125 12:53:05 1195.246333 174.3970 MDMin: 126 12:53:05 1209.195076 183.7172 MDMin: 127 12:53:06 974.140570 169.3765 MDMin: 128 12:53:07 918.656154 159.8850 MDMin: 129 12:53:08 904.861362 141.8741 MDMin: 130 12:53:09 804.088003 161.7693 MDMin: 131 12:53:09 951.436800 182.6368 MDMin: 132 12:53:10 809.299644 166.5358 MDMin: 133 12:53:11 760.671754 141.5915 MDMin: 134 12:53:12 1105.751453 209.4048 MDMin: 135 12:53:12 1055.652102 194.5901 MDMin: 136 12:53:13 1028.836264 196.5077 MDMin: 137 12:53:14 831.904031 163.7753 MDMin: 138 12:53:15 574.847849 182.6834 MDMin: 139 12:53:16 699.104117 184.9112 MDMin: 140 12:53:16 806.693242 168.8251 MDMin: 141 12:53:17 747.186201 158.2205 MDMin: 142 12:53:18 680.163484 178.7597 MDMin: 143 12:53:19 581.029520 165.0863 MDMin: 144 12:53:19 604.201568 169.7910 MDMin: 145 12:53:20 667.636022 134.3570 MDMin: 146 12:53:21 562.906011 183.6371 MDMin: 147 12:53:22 618.335015 181.9461 MDMin: 148 12:53:22 618.671194 195.6151 MDMin: 149 12:53:23 652.510771 129.6657 MDMin: 150 12:53:24 548.507481 198.7204 MDMin: 151 12:53:25 561.778712 169.1957 MDMin: 152 12:53:25 541.635707 189.3389 MDMin: 153 12:53:26 475.281490 112.4950 MDMin: 154 12:53:27 458.683634 157.1702 MDMin: 155 12:53:28 441.835026 162.3464 MDMin: 156 12:53:28 376.424037 117.8903 MDMin: 157 12:53:29 299.136052 152.3784 MDMin: 158 12:53:30 403.764280 197.7641 MDMin: 159 12:53:31 320.929870 171.9933 MDMin: 160 12:53:31 458.900169 151.8559 MDMin: 161 12:53:32 291.346338 158.2069 MDMin: 162 12:53:33 309.252555 126.5470 MDMin: 163 12:53:34 431.623092 110.5502 MDMin: 164 12:53:34 353.569983 195.8548 MDMin: 165 12:53:35 189.723236 109.8899 MDMin: 166 12:53:36 218.277469 128.7498 MDMin: 167 12:53:37 171.600689 131.9746 MDMin: 168 12:53:37 116.650232 105.2613 MDMin: 169 12:53:38 120.632060 111.9302 MDMin: 170 12:53:39 91.381510 127.8617 MDMin: 171 12:53:39 98.983656 158.9256 MDMin: 172 12:53:40 105.841638 103.5878 MDMin: 173 12:53:41 110.894984 141.9102 MDMin: 174 12:53:42 134.592369 112.0696 MDMin: 175 12:53:42 76.838952 99.5751 MDMin: 176 12:53:43 217.311305 165.0211 MDMin: 177 12:53:44 146.546738 137.6791 MDMin: 178 12:53:44 182.611414 150.7691 MDMin: 179 12:53:45 157.183974 132.5447 MDMin: 180 12:53:46 159.113223 141.6437 MDMin: 181 12:53:46 89.200334 130.1996 MDMin: 182 12:53:47 13.157844 77.5280 MDMin: 183 12:53:48 -35.814201 96.6037 MDMin: 184 12:53:48 -40.323935 74.6902 MDMin: 185 12:53:49 -57.616213 67.9563 MDMin: 186 12:53:50 -85.852479 54.1121 MDMin: 187 12:53:50 -89.636480 53.6655 MDMin: 188 12:53:51 -124.224175 52.3380 MDMin: 189 12:53:51 -131.319708 44.5831 MDMin: 190 12:53:52 -158.240825 17.1050 MDMin: 191 12:53:53 -164.596577 11.2178 MDMin: 192 12:53:53 -168.388248 14.3352 MDMin: 193 12:53:54 -169.806845 21.0642 MDMin: 194 12:53:55 -171.141987 17.8160 MDMin: 195 12:53:55 -177.193522 7.7953 MDMin: 196 12:53:56 -180.542761 8.5273 MDMin: 197 12:53:56 -180.653607 30.0412 MDMin: 198 12:53:57 -181.245559 20.5649 MDMin: 199 12:53:58 -185.344801 12.3520 MDMin: 200 12:53:58 -186.810212 8.4628 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 210.559356 Iterations: 20 Function evaluations: 40 Formation Energy: 1.0689788183660767 Migration Energy: 520.9416468988692 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 190.68062168781648, 1.06898650859398] [6, 315.6491218494784, 1.0689808545752726] [7, 520.9416468988692, 1.0689788183660767] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [190.68062168781648, 315.6491218494784] Fitting Results: (array([ 487.30914954, -37078.56598203]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [315.6491218494784, 520.9416468988692] Fitting Results: (array([ 870.10058714, -119761.51650283]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [190.68062168781648, 315.6491218494784, 520.9416468988692] Fitting Results: (array([ 658.91362152, -61078.44932311]), array([5683.40590563]), 2, array([1.73207406, 0.00365829])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.06898650859398, 1.0689808545752726] Fitting Results: (array([1.06897309, 0.00167757]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.0689808545752726, 1.0689788183660767] Fitting Results: (array([1.06897536, 0.00118786]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.06898650859398, 1.0689808545752726, 1.0689788183660767] Fitting Results: (array([1.0689741 , 0.00153542]), array([1.99361519e-13]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [870.1005871403528, 211.1869656188411] Vacancy Formation Energy: [1.0689753552071295, 1.25078723356431e-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" 870.1005871403528 "source-unit" "eV" "source-std-uncert-value" 211.1869656188411 } "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" [ "hcp" ] } "host-a" { "source-value" 1.609962834887165 "source-unit" "angstrom" } "host-b" { "source-value" 1.609962834887165 "source-unit" "angstrom" } "host-c" { "source-value" 2.6294088722213047 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "He" ] } } { "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" 1.0689753552071295 "source-unit" "eV" "source-std-uncert-value" 1.25078723356431e-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" [ "hcp" ] } "host-a" { "source-value" 1.609962834887165 "source-unit" "angstrom" } "host-b" { "source-value" 1.609962834887165 "source-unit" "angstrom" } "host-c" { "source-value" 2.6294088722213047 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "He" ] } "reservoir-cohesive-potential-energy" { "source-value" -2.13889045683066 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 1.609962834887165 "source-unit" "angstrom" } "reservoir-b" { "source-value" 1.609962834887165 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.6294088722213047 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "He" ] } } ]