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_001 hcp [1.610034187836573, 2.629174819090621] 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 16:43:44 -262.087633 5.308640 MDMin: 1 16:43:45 -262.764858 2.244931 MDMin: 2 16:43:46 -262.591367 3.196981 MDMin: 3 16:43:46 -262.340336 3.722063 MDMin: 4 16:43:47 -261.703077 4.556875 MDMin: 5 16:43:47 -260.585995 6.242364 MDMin: 6 16:43:48 -257.416006 7.933747 MDMin: 7 16:43:48 -251.811871 11.910758 MDMin: 8 16:43:49 -255.776470 9.670701 MDMin: 9 16:43:49 -255.676949 10.215189 MDMin: 10 16:43:50 -255.154628 10.301115 MDMin: 11 16:43:50 -254.894878 11.448751 MDMin: 12 16:43:51 -258.450914 9.678358 MDMin: 13 16:43:51 -257.437231 10.295776 MDMin: 14 16:43:51 -256.264410 12.806266 MDMin: 15 16:43:52 -259.609192 9.818109 MDMin: 16 16:43:52 -258.248357 12.045377 MDMin: 17 16:43:52 -259.643819 10.598836 MDMin: 18 16:43:52 -259.001005 11.735497 MDMin: 19 16:43:53 -259.746099 11.080114 MDMin: 20 16:43:53 -259.612227 11.313407 MDMin: 21 16:43:53 -259.715046 11.588775 MDMin: 22 16:43:53 -260.070225 10.952893 MDMin: 23 16:43:54 -259.703173 12.060352 MDMin: 24 16:43:54 -260.452267 10.756463 MDMin: 25 16:43:54 -259.844569 12.445650 MDMin: 26 16:43:54 -260.809165 10.684757 MDMin: 27 16:43:54 -260.126721 12.727133 MDMin: 28 16:43:54 -261.144296 10.604625 MDMin: 29 16:43:55 -260.443523 12.853551 MDMin: 30 16:43:55 -261.464184 10.299910 MDMin: 31 16:43:55 -260.698755 12.771425 MDMin: 32 16:43:55 -261.886793 9.359880 MDMin: 33 16:43:56 -261.382820 11.345463 MDMin: 34 16:43:56 -262.311561 9.156693 MDMin: 35 16:43:56 -262.319180 6.943199 MDMin: 36 16:43:56 -261.237804 10.641443 MDMin: 37 16:43:56 -261.081882 10.747450 MDMin: 38 16:43:56 -260.755905 11.445616 MDMin: 39 16:43:57 -260.977925 10.738769 MDMin: 40 16:43:57 -260.723101 11.399026 MDMin: 41 16:43:57 -260.886730 10.809257 MDMin: 42 16:43:57 -260.616487 11.461245 MDMin: 43 16:43:57 -260.804225 10.879704 MDMin: 44 16:43:58 -260.556696 11.401938 MDMin: 45 16:43:58 -260.724371 10.878474 MDMin: 46 16:43:58 -260.508763 11.163442 MDMin: 47 16:43:58 -260.600173 10.719670 MDMin: 48 16:43:58 -260.387071 10.759197 MDMin: 49 16:43:59 -260.382877 10.188435 MDMin: 50 16:43:59 -259.888374 10.522002 MDMin: 51 16:43:59 -260.170105 9.163743 MDMin: 52 16:43:59 -259.918884 8.842297 MDMin: 53 16:43:59 -257.026465 8.939662 MDMin: 54 16:44:00 -251.919314 6.668335 MDMin: 55 16:44:00 -236.381803 7.048667 MDMin: 56 16:44:00 -184.802038 11.455353 MDMin: 57 16:44:00 -205.784604 10.029990 MDMin: 58 16:44:01 -189.800857 17.449656 MDMin: 59 16:44:01 -258.446961 9.119626 MDMin: 60 16:44:01 -257.618108 8.203028 MDMin: 61 16:44:01 -251.035641 8.631912 MDMin: 62 16:44:01 -240.192887 24.837990 MDMin: 63 16:44:02 -259.426714 4.715985 MDMin: 64 16:44:02 -230.707146 19.879879 MDMin: 65 16:44:02 -258.619742 4.618826 MDMin: 66 16:44:02 -218.598718 16.296487 MDMin: 67 16:44:02 -260.729061 3.290785 MDMin: 68 16:44:03 -260.789078 3.422938 MDMin: 69 16:44:03 -260.794996 3.725753 MDMin: 70 16:44:03 -256.821219 5.986842 MDMin: 71 16:44:03 -245.581485 9.362623 MDMin: 72 16:44:03 -233.740451 11.185446 MDMin: 73 16:44:04 -241.127923 8.565980 MDMin: 74 16:44:04 -236.741167 9.125966 MDMin: 75 16:44:04 -223.974702 10.219063 MDMin: 76 16:44:05 -223.570735 9.486172 MDMin: 77 16:44:05 -229.763904 8.248947 MDMin: 78 16:44:05 -221.160231 9.448739 MDMin: 79 16:44:06 -222.606648 8.975763 MDMin: 80 16:44:06 -209.983277 11.167814 MDMin: 81 16:44:06 -238.116124 7.325050 MDMin: 82 16:44:06 -232.521416 9.093453 MDMin: 83 16:44:07 -220.290787 9.960162 MDMin: 84 16:44:07 -220.084914 9.678193 MDMin: 85 16:44:07 -214.967852 11.642409 MDMin: 86 16:44:08 -228.801863 8.826351 MDMin: 87 16:44:08 -233.989261 7.979211 MDMin: 88 16:44:08 -218.119515 9.826096 MDMin: 89 16:44:08 -201.379604 10.539960 MDMin: 90 16:44:08 -201.488772 10.368890 MDMin: 91 16:44:09 -196.243945 10.738788 MDMin: 92 16:44:09 -201.014967 10.014319 MDMin: 93 16:44:09 -185.167019 11.184514 MDMin: 94 16:44:09 -202.761909 9.820801 MDMin: 95 16:44:09 -186.049206 11.760041 MDMin: 96 16:44:09 -211.829676 9.664235 MDMin: 97 16:44:10 -199.005442 9.185333 MDMin: 98 16:44:10 -151.566883 11.826051 MDMin: 99 16:44:10 -199.312876 9.126746 MDMin: 100 16:44:10 -181.618323 10.309786 MDMin: 101 16:44:11 -173.965753 10.554235 MDMin: 102 16:44:11 -175.445869 11.107695 MDMin: 103 16:44:12 -199.258705 8.845238 MDMin: 104 16:44:12 -186.301398 10.415990 MDMin: 105 16:44:12 -186.706047 13.699052 MDMin: 106 16:44:12 -210.756454 14.435716 MDMin: 107 16:44:13 -239.103933 6.069625 MDMin: 108 16:44:13 -248.618862 3.660009 MDMin: 109 16:44:13 -248.494708 4.506429 MDMin: 110 16:44:14 -225.807206 5.754983 MDMin: 111 16:44:14 -175.292339 10.082262 MDMin: 112 16:44:14 -160.031847 10.295035 MDMin: 113 16:44:14 -154.763127 10.617472 MDMin: 114 16:44:15 -163.775751 10.391174 MDMin: 115 16:44:15 -161.256236 10.486937 MDMin: 116 16:44:15 -163.117392 10.841465 MDMin: 117 16:44:15 -176.746509 10.136526 MDMin: 118 16:44:15 -162.671096 11.377781 MDMin: 119 16:44:16 -192.561943 9.779638 MDMin: 120 16:44:16 -173.524375 11.280128 MDMin: 121 16:44:16 -196.027558 9.990798 MDMin: 122 16:44:16 -177.215107 11.422249 MDMin: 123 16:44:17 -201.704755 9.900866 MDMin: 124 16:44:17 -183.457117 11.266883 MDMin: 125 16:44:17 -201.766529 10.064736 MDMin: 126 16:44:17 -185.450752 11.190793 MDMin: 127 16:44:17 -201.196371 10.273697 MDMin: 128 16:44:17 -193.403167 10.135626 MDMin: 129 16:44:18 -178.577689 10.961159 MDMin: 130 16:44:18 -190.495126 10.373723 MDMin: 131 16:44:18 -183.125938 10.813511 MDMin: 132 16:44:18 -189.672441 10.388668 MDMin: 133 16:44:19 -182.793748 10.835454 MDMin: 134 16:44:19 -189.246648 10.860229 MDMin: 135 16:44:19 -196.439905 8.853111 MDMin: 136 16:44:19 -177.590203 10.502076 MDMin: 137 16:44:19 -176.232489 10.564361 MDMin: 138 16:44:19 -176.943707 10.739334 MDMin: 139 16:44:20 -183.078736 10.290375 MDMin: 140 16:44:20 -173.611288 10.944347 MDMin: 141 16:44:20 -186.681511 10.208861 MDMin: 142 16:44:20 -174.206927 10.843143 MDMin: 143 16:44:21 -183.525621 11.111610 MDMin: 144 16:44:21 -198.220119 8.488310 MDMin: 145 16:44:21 -180.008589 10.096709 MDMin: 146 16:44:21 -164.479242 11.581423 MDMin: 147 16:44:21 -198.761119 9.576392 MDMin: 148 16:44:22 -180.379624 10.327733 MDMin: 149 16:44:22 -172.800400 10.516614 MDMin: 150 16:44:22 -172.871060 10.902381 MDMin: 151 16:44:22 -185.300895 10.004150 MDMin: 152 16:44:22 -166.143996 11.297632 MDMin: 153 16:44:23 -192.146619 9.897129 MDMin: 154 16:44:23 -173.030085 10.723599 MDMin: 155 16:44:23 -179.815738 10.309758 MDMin: 156 16:44:23 -171.603334 10.835760 MDMin: 157 16:44:24 -182.242150 10.144476 MDMin: 158 16:44:24 -167.930963 11.000958 MDMin: 159 16:44:24 -184.539453 10.013558 MDMin: 160 16:44:24 -165.333979 11.034556 MDMin: 161 16:44:24 -183.927935 10.064418 MDMin: 162 16:44:25 -166.503441 10.941820 MDMin: 163 16:44:25 -181.779400 10.179352 MDMin: 164 16:44:25 -168.495892 10.853584 MDMin: 165 16:44:25 -180.317609 10.224295 MDMin: 166 16:44:25 -168.688189 10.809651 MDMin: 167 16:44:26 -179.029292 10.223501 MDMin: 168 16:44:26 -167.442540 10.807699 MDMin: 169 16:44:26 -178.079174 10.186309 MDMin: 170 16:44:26 -165.188590 10.901759 MDMin: 171 16:44:26 -179.563447 10.040045 MDMin: 172 16:44:27 -161.111100 11.176508 MDMin: 173 16:44:27 -185.520070 9.793423 MDMin: 174 16:44:27 -165.682891 11.019103 MDMin: 175 16:44:27 -183.533987 10.005088 MDMin: 176 16:44:28 -163.806935 11.183423 MDMin: 177 16:44:28 -187.295948 9.812511 MDMin: 178 16:44:28 -167.536361 11.052019 MDMin: 179 16:44:28 -185.700121 9.985977 MDMin: 180 16:44:28 -165.860820 11.194271 MDMin: 181 16:44:29 -188.824553 9.833285 MDMin: 182 16:44:29 -169.147484 11.080422 MDMin: 183 16:44:29 -187.555717 9.984836 MDMin: 184 16:44:29 -167.805242 11.208771 MDMin: 185 16:44:29 -190.395030 9.849124 MDMin: 186 16:44:30 -170.816094 11.108460 MDMin: 187 16:44:30 -189.416770 9.982331 MDMin: 188 16:44:30 -169.773026 11.222293 MDMin: 189 16:44:30 -191.951019 9.862491 MDMin: 190 16:44:30 -172.481825 11.134052 MDMin: 191 16:44:31 -191.187753 9.978559 MDMin: 192 16:44:31 -171.661835 11.233244 MDMin: 193 16:44:31 -193.389379 9.874908 MDMin: 194 16:44:31 -174.032673 11.156983 MDMin: 195 16:44:31 -192.796812 9.974538 MDMin: 196 16:44:32 -173.391703 11.241447 MDMin: 197 16:44:32 -194.659804 9.887016 MDMin: 198 16:44:32 -175.411254 11.176537 MDMin: 199 16:44:32 -194.193507 9.970841 MDMin: 200 16:44:32 -174.903909 11.245722 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 173.880543 Iterations: 18 Function evaluations: 36 Formation Energy: 1.068985641074164 Migration Energy: 91.34228017825407 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:44:36 -456.726793 5.308595 MDMin: 1 16:44:36 -457.404057 2.244686 MDMin: 2 16:44:37 -457.233120 3.196408 MDMin: 3 16:44:37 -456.934048 3.792531 MDMin: 4 16:44:37 -456.137625 4.772656 MDMin: 5 16:44:37 -454.547064 6.900245 MDMin: 6 16:44:38 -450.028599 8.815569 MDMin: 7 16:44:38 -445.095116 11.633885 MDMin: 8 16:44:38 -448.600645 10.683902 MDMin: 9 16:44:38 -450.078672 9.908667 MDMin: 10 16:44:38 -449.023904 9.769663 MDMin: 11 16:44:39 -447.456755 11.693741 MDMin: 12 16:44:39 -450.472223 10.310153 MDMin: 13 16:44:39 -449.812710 9.234300 MDMin: 14 16:44:39 -444.549332 11.864257 MDMin: 15 16:44:39 -449.292529 8.771507 MDMin: 16 16:44:40 -447.076878 8.647502 MDMin: 17 16:44:40 -434.087925 13.045544 MDMin: 18 16:44:40 -448.953843 7.612331 MDMin: 19 16:44:40 -445.899654 9.782558 MDMin: 20 16:44:41 -439.830500 15.782423 MDMin: 21 16:44:41 -455.701962 6.507203 MDMin: 22 16:44:41 -454.481577 9.063983 MDMin: 23 16:44:41 -449.921667 12.643203 MDMin: 24 16:44:41 -454.261995 8.399384 MDMin: 25 16:44:42 -452.161224 9.473780 MDMin: 26 16:44:42 -446.928982 12.174290 MDMin: 27 16:44:42 -451.549919 7.809924 MDMin: 28 16:44:42 -448.194129 8.520981 MDMin: 29 16:44:43 -431.819991 10.973375 MDMin: 30 16:44:43 -432.942430 8.746154 MDMin: 31 16:44:43 -422.841819 8.390473 MDMin: 32 16:44:43 -379.402213 13.091013 MDMin: 33 16:44:44 -423.840427 11.101820 MDMin: 34 16:44:44 -427.297061 8.931186 MDMin: 35 16:44:44 -414.188958 15.776318 MDMin: 36 16:44:44 -447.446966 9.198851 MDMin: 37 16:44:44 -443.475480 12.833353 MDMin: 38 16:44:45 -447.289711 12.572837 MDMin: 39 16:44:45 -448.404345 11.533544 MDMin: 40 16:44:45 -448.003288 13.891394 MDMin: 41 16:44:45 -450.079670 10.353461 MDMin: 42 16:44:46 -447.750383 15.090632 MDMin: 43 16:44:46 -450.720827 9.438486 MDMin: 44 16:44:46 -448.286107 14.507348 MDMin: 45 16:44:46 -450.289871 9.884018 MDMin: 46 16:44:46 -447.642416 15.016892 MDMin: 47 16:44:47 -450.274666 9.722125 MDMin: 48 16:44:47 -447.770919 14.341714 MDMin: 49 16:44:47 -449.616682 10.583204 MDMin: 50 16:44:47 -447.890754 13.650545 MDMin: 51 16:44:48 -448.927130 11.369143 MDMin: 52 16:44:48 -448.349452 12.661032 MDMin: 53 16:44:48 -448.119170 12.194155 MDMin: 54 16:44:48 -448.688296 11.707997 MDMin: 55 16:44:49 -447.177031 13.059607 MDMin: 56 16:44:49 -448.969029 10.754707 MDMin: 57 16:44:49 -446.062440 13.965344 MDMin: 58 16:44:49 -449.202512 9.803915 MDMin: 59 16:44:50 -445.191789 14.510031 MDMin: 60 16:44:50 -449.154329 9.420204 MDMin: 61 16:44:50 -445.293281 14.262726 MDMin: 62 16:44:50 -448.679121 10.078852 MDMin: 63 16:44:50 -444.438696 15.082976 MDMin: 64 16:44:51 -449.056056 9.050531 MDMin: 65 16:44:51 -445.362720 14.008011 MDMin: 66 16:44:51 -448.042027 10.941846 MDMin: 67 16:44:51 -445.083960 14.556547 MDMin: 68 16:44:52 -448.497690 10.031323 MDMin: 69 16:44:52 -444.149403 15.193604 MDMin: 70 16:44:52 -448.653139 9.469156 MDMin: 71 16:44:52 -444.595783 14.599623 MDMin: 72 16:44:52 -448.059094 10.548355 MDMin: 73 16:44:53 -444.435012 14.907118 MDMin: 74 16:44:53 -448.298748 10.039716 MDMin: 75 16:44:53 -443.881002 15.278223 MDMin: 76 16:44:53 -448.390545 9.720200 MDMin: 77 16:44:54 -444.095147 14.986666 MDMin: 78 16:44:54 -448.088119 10.263993 MDMin: 79 16:44:54 -443.983941 15.169120 MDMin: 80 16:44:54 -448.216289 9.977910 MDMin: 81 16:44:54 -443.712562 15.339592 MDMin: 82 16:44:55 -448.243032 9.855343 MDMin: 83 16:44:55 -443.822537 15.200517 MDMin: 84 16:44:55 -448.097972 10.112404 MDMin: 85 16:44:55 -443.739653 15.311378 MDMin: 86 16:44:56 -448.166901 9.950849 MDMin: 87 16:44:56 -443.669991 15.333918 MDMin: 88 16:44:56 -448.135777 9.981029 MDMin: 89 16:44:56 -443.610539 15.378592 MDMin: 90 16:44:56 -448.141748 9.939108 MDMin: 91 16:44:57 -443.645939 15.330976 MDMin: 92 16:44:57 -448.087288 10.032798 MDMin: 93 16:44:57 -443.596664 15.385189 MDMin: 94 16:44:57 -448.116428 9.956111 MDMin: 95 16:44:58 -443.607698 15.353626 MDMin: 96 16:44:58 -448.073601 10.026624 MDMin: 97 16:44:58 -443.571940 15.389864 MDMin: 98 16:44:58 -448.091731 9.973490 MDMin: 99 16:44:58 -443.566881 15.375961 MDMin: 100 16:44:59 -448.065444 10.011347 MDMin: 101 16:44:59 -443.536180 15.401521 MDMin: 102 16:44:59 -448.075537 9.975221 MDMin: 103 16:44:59 -443.545457 15.378766 MDMin: 104 16:45:00 -448.048038 10.018287 MDMin: 105 16:45:00 -443.526442 15.396259 MDMin: 106 16:45:00 -448.056150 9.989498 MDMin: 107 16:45:00 -443.511747 15.396018 MDMin: 108 16:45:00 -448.045045 9.998804 MDMin: 109 16:45:01 -443.490882 15.408106 MDMin: 110 16:45:01 -448.046380 9.982745 MDMin: 111 16:45:01 -443.502358 15.388114 MDMin: 112 16:45:01 -448.025546 10.014819 MDMin: 113 16:45:02 -443.490316 15.398551 MDMin: 114 16:45:02 -448.030266 9.995530 MDMin: 115 16:45:02 -443.472920 15.403445 MDMin: 116 16:45:02 -448.025309 9.994133 MDMin: 117 16:45:02 -443.466506 15.402096 MDMin: 118 16:45:03 -448.018592 9.997089 MDMin: 119 16:45:03 -443.454909 15.406545 MDMin: 120 16:45:03 -448.016390 9.991782 MDMin: 121 16:45:03 -443.454795 15.400264 MDMin: 122 16:45:04 -448.006967 10.002013 MDMin: 123 16:45:04 -443.440170 15.409585 MDMin: 124 16:45:04 -448.009241 9.988442 MDMin: 125 16:45:04 -443.446174 15.397004 MDMin: 126 16:45:04 -447.995219 10.008951 MDMin: 127 16:45:05 -443.435729 15.405408 MDMin: 128 16:45:05 -447.998592 9.994544 MDMin: 129 16:45:05 -443.426957 15.405735 MDMin: 130 16:45:05 -447.992665 9.998234 MDMin: 131 16:45:06 -443.415799 15.411552 MDMin: 132 16:45:06 -447.992247 9.990867 MDMin: 133 16:45:06 -443.418946 15.403513 MDMin: 134 16:45:06 -447.982127 10.004624 MDMin: 135 16:45:06 -443.407427 15.412621 MDMin: 136 16:45:07 -447.985510 9.990987 MDMin: 137 16:45:07 -443.408523 15.405774 MDMin: 138 16:45:07 -447.975625 10.004510 MDMin: 139 16:45:07 -443.397084 15.415010 MDMin: 140 16:45:08 -447.979088 9.990998 MDMin: 141 16:45:08 -443.398400 15.408354 MDMin: 142 16:45:08 -447.969431 10.004529 MDMin: 143 16:45:08 -443.387321 15.417723 MDMin: 144 16:45:08 -447.973131 9.990999 MDMin: 145 16:45:09 -443.388924 15.411215 MDMin: 146 16:45:09 -447.963697 10.004524 MDMin: 147 16:45:09 -443.378159 15.420692 MDMin: 148 16:45:09 -447.967598 9.991008 MDMin: 149 16:45:10 -443.380052 15.414283 MDMin: 150 16:45:10 -447.958353 10.004554 MDMin: 151 16:45:10 -443.369628 15.423797 MDMin: 152 16:45:10 -447.962409 9.991114 MDMin: 153 16:45:10 -443.371634 15.417602 MDMin: 154 16:45:11 -447.953427 10.004478 MDMin: 155 16:45:11 -443.361520 15.427086 MDMin: 156 16:45:11 -447.957564 9.991210 MDMin: 157 16:45:11 -443.363738 15.420994 MDMin: 158 16:45:12 -447.948788 10.004486 MDMin: 159 16:45:12 -443.354008 15.430370 MDMin: 160 16:45:12 -447.952974 9.992510 MDMin: 161 16:45:12 -443.356162 15.424585 MDMin: 162 16:45:12 -447.944539 10.007132 MDMin: 163 16:45:13 -443.353651 15.428034 MDMin: 164 16:45:13 -447.945200 10.003554 MDMin: 165 16:45:13 -443.348517 15.430248 MDMin: 166 16:45:13 -447.942910 10.006915 MDMin: 167 16:45:14 -443.352744 15.426462 MDMin: 168 16:45:14 -447.937978 10.014113 MDMin: 169 16:45:14 -443.359002 15.421036 MDMin: 170 16:45:14 -447.932488 10.021992 MDMin: 171 16:45:14 -443.365289 15.416451 MDMin: 172 16:45:15 -447.928069 10.027887 MDMin: 173 16:45:15 -443.369389 15.413455 MDMin: 174 16:45:15 -447.924512 10.032497 MDMin: 175 16:45:15 -443.372636 15.410619 MDMin: 176 16:45:16 -447.920773 10.037651 MDMin: 177 16:45:16 -443.376778 15.406949 MDMin: 178 16:45:16 -447.916543 10.043756 MDMin: 179 16:45:16 -443.381911 15.402667 MDMin: 180 16:45:17 -447.912155 10.050137 MDMin: 181 16:45:17 -443.387219 15.398373 MDMin: 182 16:45:17 -447.907921 10.056271 MDMin: 183 16:45:17 -443.392265 15.394245 MDMin: 184 16:45:17 -447.903830 10.062225 MDMin: 185 16:45:18 -443.397217 15.390097 MDMin: 186 16:45:18 -447.899736 10.068264 MDMin: 187 16:45:18 -443.402348 15.385764 MDMin: 188 16:45:18 -447.895580 10.074473 MDMin: 189 16:45:19 -443.407695 15.381267 MDMin: 190 16:45:19 -447.891406 10.080757 MDMin: 191 16:45:19 -443.413138 15.376698 MDMin: 192 16:45:19 -447.887264 10.087029 MDMin: 193 16:45:20 -443.418599 15.372096 MDMin: 194 16:45:20 -447.883161 10.093285 MDMin: 195 16:45:20 -443.424091 15.367443 MDMin: 196 16:45:20 -447.879078 10.099559 MDMin: 197 16:45:20 -443.429648 15.362819 MDMin: 198 16:45:21 -447.875115 10.105688 MDMin: 199 16:45:21 -443.435121 15.358298 MDMin: 200 16:45:21 -447.871285 10.111654 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 447.865663 Iterations: 20 Function evaluations: 40 Formation Energy: 1.0689797999262964 Migration Energy: 11.996158718397908 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 16:45:24 -728.365875 5.308706 MDMin: 1 16:45:25 -729.043148 2.244625 MDMin: 2 16:45:25 -728.872250 3.196221 MDMin: 3 16:45:26 -728.579258 3.788542 MDMin: 4 16:45:26 -727.828141 4.739130 MDMin: 5 16:45:26 -726.430727 6.696060 MDMin: 6 16:45:26 -722.556780 9.089551 MDMin: 7 16:45:27 -719.477180 11.165971 MDMin: 8 16:45:27 -721.022653 10.009700 MDMin: 9 16:45:27 -722.014608 9.108418 MDMin: 10 16:45:27 -717.067755 11.258321 MDMin: 11 16:45:28 -721.543002 9.926271 MDMin: 12 16:45:28 -720.391785 10.387019 MDMin: 13 16:45:28 -720.321769 9.245714 MDMin: 14 16:45:29 -718.915000 9.920991 MDMin: 15 16:45:29 -716.048400 10.872456 MDMin: 16 16:45:29 -718.068632 11.055907 MDMin: 17 16:45:29 -720.001181 10.888450 MDMin: 18 16:45:30 -721.427939 10.125509 MDMin: 19 16:45:30 -719.715297 10.786824 MDMin: 20 16:45:30 -720.432558 10.702803 MDMin: 21 16:45:30 -720.593121 9.995961 MDMin: 22 16:45:31 -717.670228 11.809213 MDMin: 23 16:45:31 -722.114879 9.239575 MDMin: 24 16:45:31 -719.091516 10.805933 MDMin: 25 16:45:32 -718.996371 10.641115 MDMin: 26 16:45:32 -718.169836 11.441708 MDMin: 27 16:45:32 -720.619009 10.411628 MDMin: 28 16:45:32 -718.708390 11.662474 MDMin: 29 16:45:33 -721.540789 9.406274 MDMin: 30 16:45:33 -718.573929 19.482882 MDMin: 31 16:45:33 -727.996364 3.979939 MDMin: 32 16:45:34 -728.772385 2.548778 MDMin: 33 16:45:34 -728.848541 3.104786 MDMin: 34 16:45:34 -727.482746 6.315108 MDMin: 35 16:45:34 -719.718561 11.469732 MDMin: 36 16:45:35 -721.713674 9.180334 MDMin: 37 16:45:35 -717.676268 10.888643 MDMin: 38 16:45:35 -717.245351 10.795620 MDMin: 39 16:45:36 -716.016656 10.730953 MDMin: 40 16:45:36 -714.757280 10.418135 MDMin: 41 16:45:36 -711.044081 11.025272 MDMin: 42 16:45:36 -711.227499 27.345335 MDMin: 43 16:45:37 -719.792939 12.231667 MDMin: 44 16:45:37 -726.509445 6.589820 MDMin: 45 16:45:37 -725.257024 4.828153 MDMin: 46 16:45:37 -716.517402 3.968478 MDMin: 47 16:45:38 -682.639676 7.348165 MDMin: 48 16:45:38 -568.723954 13.752880 MDMin: 49 16:45:38 -680.531331 5.959709 MDMin: 50 16:45:39 -662.614667 8.907784 MDMin: 51 16:45:39 -612.824338 10.258836 MDMin: 52 16:45:39 -615.957896 9.712340 MDMin: 53 16:45:39 -647.263515 11.691070 MDMin: 54 16:45:40 -679.087297 13.828049 MDMin: 55 16:45:40 -705.848550 7.138898 MDMin: 56 16:45:40 -709.553310 9.611913 MDMin: 57 16:45:40 -698.898022 16.172781 MDMin: 58 16:45:41 -718.256836 11.878155 MDMin: 59 16:45:41 -718.781391 11.298465 MDMin: 60 16:45:41 -716.812547 14.728580 MDMin: 61 16:45:42 -720.816393 9.249258 MDMin: 62 16:45:42 -717.776743 14.000921 MDMin: 63 16:45:42 -720.469519 10.558276 MDMin: 64 16:45:43 -717.772452 14.073582 MDMin: 65 16:45:43 -720.731259 10.262100 MDMin: 66 16:45:43 -717.781608 13.857135 MDMin: 67 16:45:43 -720.678797 10.428518 MDMin: 68 16:45:44 -717.991249 13.430144 MDMin: 69 16:45:44 -720.489498 10.814033 MDMin: 70 16:45:44 -718.365281 12.884156 MDMin: 71 16:45:44 -720.218467 11.325597 MDMin: 72 16:45:45 -718.852024 12.283850 MDMin: 73 16:45:45 -719.908669 11.900795 MDMin: 74 16:45:45 -719.398060 11.667094 MDMin: 75 16:45:46 -719.583771 12.506510 MDMin: 76 16:45:46 -719.961005 11.053808 MDMin: 77 16:45:46 -719.252900 13.128430 MDMin: 78 16:45:46 -720.514718 10.453509 MDMin: 79 16:45:47 -718.919247 13.760927 MDMin: 80 16:45:47 -721.045371 9.869431 MDMin: 81 16:45:47 -718.857644 14.053648 MDMin: 82 16:45:47 -721.359364 9.546423 MDMin: 83 16:45:48 -719.377666 13.525889 MDMin: 84 16:45:48 -721.192963 9.841016 MDMin: 85 16:45:48 -719.102246 13.833918 MDMin: 86 16:45:49 -721.428728 9.641958 MDMin: 87 16:45:49 -719.477034 13.445126 MDMin: 88 16:45:49 -721.289449 9.876955 MDMin: 89 16:45:49 -719.237225 13.691387 MDMin: 90 16:45:50 -721.464215 9.738764 MDMin: 91 16:45:50 -719.500500 13.417859 MDMin: 92 16:45:50 -721.357657 9.916017 MDMin: 93 16:45:51 -719.310356 13.603990 MDMin: 94 16:45:51 -721.487289 9.812658 MDMin: 95 16:45:51 -719.497704 13.410912 MDMin: 96 16:45:51 -721.411306 9.939741 MDMin: 97 16:45:52 -719.357659 13.545198 MDMin: 98 16:45:52 -721.509952 9.859425 MDMin: 99 16:45:52 -719.496885 13.405053 MDMin: 100 16:45:52 -721.459118 9.949828 MDMin: 101 16:45:53 -719.399622 13.499286 MDMin: 102 16:45:53 -721.536942 9.888496 MDMin: 103 16:45:53 -719.507713 13.395684 MDMin: 104 16:45:54 -721.506049 9.954021 MDMin: 105 16:45:54 -719.444204 13.461250 MDMin: 106 16:45:54 -721.569731 9.908981 MDMin: 107 16:45:54 -719.531160 13.384513 MDMin: 108 16:45:55 -721.554347 9.957411 MDMin: 109 16:45:55 -719.493507 13.430063 MDMin: 110 16:45:55 -721.607850 9.925693 MDMin: 111 16:45:55 -719.565189 13.373703 MDMin: 112 16:45:56 -721.603868 9.961992 MDMin: 113 16:45:56 -719.546583 13.405276 MDMin: 114 16:45:56 -721.649070 9.940856 MDMin: 115 16:45:57 -719.606053 13.364541 MDMin: 116 16:45:57 -721.652390 9.968607 MDMin: 117 16:45:57 -719.600189 13.386489 MDMin: 118 16:45:57 -721.689662 9.956063 MDMin: 119 16:45:58 -719.648473 13.358063 MDMin: 120 16:45:58 -721.696320 9.978249 MDMin: 121 16:45:58 -719.649520 13.373974 MDMin: 122 16:45:59 -721.725402 9.972691 MDMin: 123 16:45:59 -719.686750 13.355527 MDMin: 124 16:45:59 -721.731807 9.991425 MDMin: 125 16:45:59 -719.689575 13.368171 MDMin: 126 16:46:00 -721.751922 9.991512 MDMin: 127 16:46:00 -719.715177 13.358062 MDMin: 128 16:46:00 -721.754929 10.008251 MDMin: 129 16:46:01 -719.733613 13.348897 MDMin: 130 16:46:01 -721.752311 10.027816 MDMin: 131 16:46:01 -719.769566 13.315187 MDMin: 132 16:46:01 -721.728610 10.067296 MDMin: 133 16:46:02 -719.817695 13.256835 MDMin: 134 16:46:02 -721.681517 10.128587 MDMin: 135 16:46:02 -719.878622 13.170888 MDMin: 136 16:46:03 -721.607980 10.213969 MDMin: 137 16:46:03 -719.952514 13.054966 MDMin: 138 16:46:03 -721.505072 10.325534 MDMin: 139 16:46:03 -720.039573 12.906923 MDMin: 140 16:46:04 -721.369790 10.465134 MDMin: 141 16:46:04 -720.139662 12.725126 MDMin: 142 16:46:04 -721.199047 10.634305 MDMin: 143 16:46:04 -720.252274 12.508497 MDMin: 144 16:46:05 -720.989588 10.834235 MDMin: 145 16:46:05 -720.376507 12.256537 MDMin: 146 16:46:05 -720.737986 11.065647 MDMin: 147 16:46:06 -720.510939 11.969474 MDMin: 148 16:46:06 -720.440588 11.328780 MDMin: 149 16:46:06 -720.653699 11.648215 MDMin: 150 16:46:06 -720.093313 11.623473 MDMin: 151 16:46:07 -720.802623 11.294174 MDMin: 152 16:46:07 -719.691326 11.949322 MDMin: 153 16:46:07 -720.955443 10.909013 MDMin: 154 16:46:07 -719.228965 12.305481 MDMin: 155 16:46:08 -721.109513 10.494932 MDMin: 156 16:46:08 -718.699488 12.690696 MDMin: 157 16:46:08 -721.261903 10.054612 MDMin: 158 16:46:09 -718.094631 13.103323 MDMin: 159 16:46:09 -721.409426 9.591193 MDMin: 160 16:46:09 -718.366586 12.761736 MDMin: 161 16:46:09 -720.957705 10.194382 MDMin: 162 16:46:10 -717.972396 13.177520 MDMin: 163 16:46:10 -721.296612 9.545344 MDMin: 164 16:46:10 -718.287065 12.759783 MDMin: 165 16:46:10 -720.776450 10.271606 MDMin: 166 16:46:11 -717.933884 13.149332 MDMin: 167 16:46:11 -721.112353 9.630735 MDMin: 168 16:46:11 -718.071044 12.873312 MDMin: 169 16:46:12 -720.709201 10.156351 MDMin: 170 16:46:12 -717.695963 13.236193 MDMin: 171 16:46:12 -720.982041 9.578014 MDMin: 172 16:46:12 -717.979562 12.844471 MDMin: 173 16:46:13 -720.503470 10.260732 MDMin: 174 16:46:13 -717.679366 13.178840 MDMin: 175 16:46:13 -720.793070 9.678369 MDMin: 176 16:46:13 -717.747948 12.963884 MDMin: 177 16:46:14 -720.449496 10.116286 MDMin: 178 16:46:14 -717.400773 13.285544 MDMin: 179 16:46:14 -720.677707 9.591869 MDMin: 180 16:46:15 -717.682522 12.902348 MDMin: 181 16:46:15 -720.218674 10.266595 MDMin: 182 16:46:15 -717.429232 13.201689 MDMin: 183 16:46:15 -720.488259 9.712901 MDMin: 184 16:46:16 -717.432099 13.039797 MDMin: 185 16:46:16 -720.182359 10.090668 MDMin: 186 16:46:16 -717.102334 13.336863 MDMin: 187 16:46:17 -720.380954 9.604166 MDMin: 188 16:46:17 -717.375551 12.969615 MDMin: 189 16:46:17 -719.939527 10.334233 MDMin: 190 16:46:17 -717.297987 13.136736 MDMin: 191 16:46:18 -720.130980 10.041053 MDMin: 192 16:46:18 -717.054929 13.205297 MDMin: 193 16:46:18 -720.013153 10.262967 MDMin: 194 16:46:18 -717.388091 13.024271 MDMin: 195 16:46:19 -719.901782 10.540948 MDMin: 196 16:46:19 -717.738066 12.794162 MDMin: 197 16:46:19 -719.777555 10.841273 MDMin: 198 16:46:20 -718.069998 12.556921 MDMin: 199 16:46:20 -719.659457 11.135109 MDMin: 200 16:46:20 -718.370299 12.331878 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 730.738932 Iterations: 17 Function evaluations: 34 Formation Energy: 1.0689775279789728 Migration Energy: 0.7619252887328685 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 91.34228017825407, 1.068985641074164] [6, 11.996158718397908, 1.0689797999262964] [7, 0.7619252887328685, 1.0689775279789728] [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: [91.34228017825407, 11.996158718397908] Fitting Results: (array([ -96.99576636, 23542.25581776]), 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: [11.996158718397908, 0.7619252887328685] Fitting Results: (array([ -18.34511739, 6553.71564045]), 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: [91.34228017825407, 11.996158718397908, 0.7619252887328685] Fitting Results: (array([ -61.73687141, 18611.09431684]), array([239.93238199]), 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: [1.068985641074164, 1.0689797999262964] Fitting Results: (array([1.06897178, 0.00173309]), 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: [1.0689797999262964, 1.0689775279789728] Fitting Results: (array([1.06897366, 0.00132539]), 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: [1.068985641074164, 1.0689797999262964, 1.0689775279789728] Fitting Results: (array([1.06897262, 0.00161475]), array([1.38185308e-13]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [-18.345117394791917, 43.391754016295565] Vacancy Formation Energy: [1.0689736638795877, 1.4936657959013715e-06] FIRE Uncertainty: 1.070814050763147e-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" -18.345117394791917 "source-unit" "eV" "source-std-uncert-value" 43.391754016295565 } "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" 1.610034187836573 "source-unit" "angstrom" } "host-b" { "source-value" 1.610034187836573 "source-unit" "angstrom" } "host-c" { "source-value" 2.629174819090621 "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" 1.0689736638795877 "source-unit" "eV" "source-std-uncert-value" 1.4936657959013715e-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" 1.610034187836573 "source-unit" "angstrom" } "host-b" { "source-value" 1.610034187836573 "source-unit" "angstrom" } "host-c" { "source-value" 2.629174819090621 "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" -2.138890028342644 "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" 1.610034187836573 "source-unit" "angstrom" } "reservoir-b" { "source-value" 1.610034187836573 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.629174819090621 "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" ] } } ]