Enter the name of the KIM Model you wish to perform calculations for: Enter the name of the species you wish to simulate: Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'): Enter the lattice constant 'a' in meters: If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored): Parameters Input: Si Sim_LAMMPS_ADP_StarikovLopanitsynaSmirnova_2018_SiAu__SM_985135773293_000 diamond [5.402734100818634] Cell Size Min: 3 Cell Size Max: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Calculating Size 3 ... Step Time Energy fmax MDMin: 0 12:23:42 -991.928824 1.0641 MDMin: 1 12:23:43 -991.998330 0.9014 MDMin: 2 12:23:45 -992.149580 0.5289 MDMin: 3 12:23:47 -992.301770 0.2855 MDMin: 4 12:23:49 -992.405106 0.2300 MDMin: 5 12:23:50 -992.427511 0.2431 MDMin: 6 12:23:52 -992.440885 0.1741 MDMin: 7 12:23:53 -992.455767 0.1136 MDMin: 8 12:23:55 -992.461925 0.1012 MDMin: 9 12:23:57 -992.471035 0.0864 MDMin: 10 12:23:58 -992.480509 0.0603 MDMin: 11 12:24:00 -992.487297 0.0906 MDMin: 12 12:24:01 -992.488873 0.0484 MDMin: 13 12:24:03 -992.489172 0.0342 MDMin: 14 12:24:04 -992.489993 0.0311 MDMin: 15 12:24:06 -992.491026 0.0301 MDMin: 16 12:24:07 -992.491600 0.0384 MDMin: 17 12:24:07 -992.491897 0.0203 MDMin: 18 12:24:08 -992.492267 0.0198 MDMin: 19 12:24:09 -992.492610 0.0177 MDMin: 20 12:24:11 -992.492994 0.0264 MDMin: 21 12:24:13 -992.493072 0.0153 MDMin: 22 12:24:16 -992.493200 0.0126 MDMin: 23 12:24:17 -992.493395 0.0137 MDMin: 24 12:24:19 -992.493543 0.0131 MDMin: 25 12:24:20 -992.493626 0.0095 MDMin: 26 12:24:23 -992.493681 0.0081 MDMin: 27 12:24:24 -992.493745 0.0110 MDMin: 28 12:24:26 -992.493838 0.0107 MDMin: 29 12:24:28 -992.493938 0.0119 MDMin: 30 12:24:29 -992.493982 0.0072 MDMin: 31 12:24:31 -992.494000 0.0090 MDMin: 32 12:24:32 -992.494035 0.0086 MDMin: 33 12:24:34 -992.494085 0.0101 MDMin: 34 12:24:35 -992.494139 0.0107 MDMin: 35 12:24:37 -992.494187 0.0099 MDMin: 36 12:24:38 -992.494207 0.0068 MDMin: 37 12:24:40 -992.494222 0.0084 MDMin: 38 12:24:41 -992.494251 0.0083 MDMin: 39 12:24:43 -992.494273 0.0088 MDMin: 40 12:24:44 -992.494302 0.0082 MDMin: 41 12:24:45 -992.494315 0.0079 MDMin: 42 12:24:47 -992.494336 0.0077 MDMin: 43 12:24:49 -992.494345 0.0078 MDMin: 44 12:24:50 -992.494366 0.0053 MDMin: 45 12:24:51 -992.494372 0.0100 MDMin: 46 12:24:51 -992.494398 0.0065 MDMin: 47 12:24:52 -992.494416 0.0092 MDMin: 48 12:24:52 -992.494430 0.0070 MDMin: 49 12:24:53 -992.494442 0.0085 MDMin: 50 12:24:54 -992.494455 0.0066 MDMin: 51 12:24:56 -992.494463 0.0090 MDMin: 52 12:24:56 -992.494474 0.0071 MDMin: 53 12:24:56 -992.494489 0.0084 MDMin: 54 12:24:57 -992.494496 0.0071 MDMin: 55 12:24:58 -992.494502 0.0081 MDMin: 56 12:25:00 -992.494508 0.0070 MDMin: 57 12:25:01 -992.494520 0.0081 MDMin: 58 12:25:02 -992.494525 0.0057 MDMin: 59 12:25:02 -992.494526 0.0080 MDMin: 60 12:25:03 -992.494535 0.0062 MDMin: 61 12:25:03 -992.494535 0.0074 MDMin: 62 12:25:04 -992.494543 0.0065 MDMin: 63 12:25:05 -992.494544 0.0071 MDMin: 64 12:25:05 -992.494550 0.0067 MDMin: 65 12:25:07 -992.494553 0.0069 MDMin: 66 12:25:08 -992.494557 0.0068 MDMin: 67 12:25:10 -992.494561 0.0068 MDMin: 68 12:25:11 -992.494564 0.0068 MDMin: 69 12:25:12 -992.494568 0.0068 MDMin: 70 12:25:13 -992.494571 0.0068 MDMin: 71 12:25:14 -992.494575 0.0068 MDMin: 72 12:25:15 -992.494577 0.0068 MDMin: 73 12:25:15 -992.494581 0.0068 MDMin: 74 12:25:16 -992.494583 0.0068 MDMin: 75 12:25:17 -992.494588 0.0068 MDMin: 76 12:25:18 -992.494589 0.0067 MDMin: 77 12:25:20 -992.494594 0.0059 MDMin: 78 12:25:20 -992.494595 0.0089 MDMin: 79 12:25:20 -992.494600 0.0078 MDMin: 80 12:25:21 -992.494612 0.0075 MDMin: 81 12:25:21 -992.494615 0.0061 MDMin: 82 12:25:22 -992.494617 0.0073 MDMin: 83 12:25:22 -992.494621 0.0064 MDMin: 84 12:25:22 -992.494622 0.0070 MDMin: 85 12:25:23 -992.494626 0.0067 MDMin: 86 12:25:23 -992.494628 0.0067 MDMin: 87 12:25:23 -992.494630 0.0069 MDMin: 88 12:25:24 -992.494633 0.0066 MDMin: 89 12:25:25 -992.494635 0.0069 MDMin: 90 12:25:26 -992.494638 0.0066 MDMin: 91 12:25:27 -992.494640 0.0068 MDMin: 92 12:25:28 -992.494642 0.0067 MDMin: 93 12:25:29 -992.494645 0.0067 MDMin: 94 12:25:30 -992.494647 0.0067 MDMin: 95 12:25:32 -992.494650 0.0067 MDMin: 96 12:25:33 -992.494651 0.0068 MDMin: 97 12:25:35 -992.494655 0.0067 MDMin: 98 12:25:36 -992.494656 0.0067 MDMin: 99 12:25:38 -992.494659 0.0067 MDMin: 100 12:25:39 -992.494660 0.0067 MDMin: 101 12:25:40 -992.494664 0.0060 MDMin: 102 12:25:42 -992.494663 0.0089 MDMin: 103 12:25:43 -992.494668 0.0078 MDMin: 104 12:25:45 -992.494679 0.0076 MDMin: 105 12:25:46 -992.494681 0.0061 MDMin: 106 12:25:47 -992.494683 0.0073 MDMin: 107 12:25:48 -992.494686 0.0065 MDMin: 108 12:25:50 -992.494687 0.0069 MDMin: 109 12:25:51 -992.494690 0.0066 MDMin: 110 12:25:52 -992.494691 0.0067 MDMin: 111 12:25:53 -992.494693 0.0067 MDMin: 112 12:25:53 -992.494695 0.0066 MDMin: 113 12:25:54 -992.494697 0.0068 MDMin: 114 12:25:55 -992.494699 0.0066 MDMin: 115 12:25:56 -992.494701 0.0068 MDMin: 116 12:25:58 -992.494703 0.0066 MDMin: 117 12:25:59 -992.494705 0.0067 MDMin: 118 12:26:00 -992.494707 0.0067 MDMin: 119 12:26:02 -992.494709 0.0067 MDMin: 120 12:26:03 -992.494710 0.0068 MDMin: 121 12:26:04 -992.494713 0.0067 MDMin: 122 12:26:04 -992.494714 0.0068 MDMin: 123 12:26:05 -992.494717 0.0067 MDMin: 124 12:26:06 -992.494717 0.0067 MDMin: 125 12:26:07 -992.494720 0.0067 MDMin: 126 12:26:08 -992.494721 0.0067 MDMin: 127 12:26:10 -992.494724 0.0067 MDMin: 128 12:26:12 -992.494724 0.0067 MDMin: 129 12:26:14 -992.494727 0.0060 MDMin: 130 12:26:15 -992.494726 0.0089 MDMin: 131 12:26:17 -992.494731 0.0077 MDMin: 132 12:26:18 -992.494740 0.0077 MDMin: 133 12:26:20 -992.494742 0.0061 MDMin: 134 12:26:22 -992.494743 0.0073 MDMin: 135 12:26:23 -992.494746 0.0064 MDMin: 136 12:26:25 -992.494747 0.0070 MDMin: 137 12:26:27 -992.494749 0.0066 MDMin: 138 12:26:29 -992.494751 0.0068 MDMin: 139 12:26:30 -992.494752 0.0067 MDMin: 140 12:26:31 -992.494754 0.0067 MDMin: 141 12:26:32 -992.494756 0.0067 MDMin: 142 12:26:33 -992.494757 0.0067 MDMin: 143 12:26:34 -992.494759 0.0067 MDMin: 144 12:26:36 -992.494760 0.0066 MDMin: 145 12:26:38 -992.494762 0.0067 MDMin: 146 12:26:39 -992.494763 0.0067 MDMin: 147 12:26:40 -992.494765 0.0067 MDMin: 148 12:26:40 -992.494766 0.0067 MDMin: 149 12:26:40 -992.494768 0.0067 MDMin: 150 12:26:41 -992.494769 0.0067 MDMin: 151 12:26:41 -992.494771 0.0067 MDMin: 152 12:26:42 -992.494772 0.0067 MDMin: 153 12:26:44 -992.494775 0.0067 MDMin: 154 12:26:44 -992.494775 0.0067 MDMin: 155 12:26:45 -992.494777 0.0060 MDMin: 156 12:26:47 -992.494776 0.0088 MDMin: 157 12:26:49 -992.494780 0.0077 MDMin: 158 12:26:50 -992.494789 0.0077 MDMin: 159 12:26:51 -992.494791 0.0061 MDMin: 160 12:26:52 -992.494791 0.0074 MDMin: 161 12:26:53 -992.494794 0.0064 MDMin: 162 12:26:55 -992.494795 0.0070 MDMin: 163 12:26:55 -992.494797 0.0066 MDMin: 164 12:26:56 -992.494798 0.0068 MDMin: 165 12:26:58 -992.494799 0.0067 MDMin: 166 12:27:00 -992.494800 0.0068 MDMin: 167 12:27:02 -992.494802 0.0067 MDMin: 168 12:27:03 -992.494803 0.0067 MDMin: 169 12:27:05 -992.494805 0.0067 MDMin: 170 12:27:05 -992.494806 0.0067 MDMin: 171 12:27:07 -992.494807 0.0067 MDMin: 172 12:27:09 -992.494808 0.0067 MDMin: 173 12:27:10 -992.494810 0.0067 MDMin: 174 12:27:11 -992.494811 0.0067 MDMin: 175 12:27:13 -992.494813 0.0067 MDMin: 176 12:27:14 -992.494813 0.0067 MDMin: 177 12:27:16 -992.494815 0.0067 MDMin: 178 12:27:17 -992.494816 0.0067 MDMin: 179 12:27:18 -992.494818 0.0067 MDMin: 180 12:27:19 -992.494818 0.0067 MDMin: 181 12:27:20 -992.494821 0.0067 MDMin: 182 12:27:21 -992.494821 0.0067 MDMin: 183 12:27:22 -992.494823 0.0060 MDMin: 184 12:27:24 -992.494821 0.0089 MDMin: 185 12:27:25 -992.494825 0.0077 MDMin: 186 12:27:26 -992.494833 0.0077 MDMin: 187 12:27:28 -992.494835 0.0061 MDMin: 188 12:27:28 -992.494835 0.0074 MDMin: 189 12:27:29 -992.494837 0.0064 MDMin: 190 12:27:29 -992.494838 0.0070 MDMin: 191 12:27:30 -992.494840 0.0066 MDMin: 192 12:27:31 -992.494840 0.0069 MDMin: 193 12:27:32 -992.494842 0.0067 MDMin: 194 12:27:34 -992.494843 0.0068 MDMin: 195 12:27:35 -992.494844 0.0067 MDMin: 196 12:27:36 -992.494845 0.0067 MDMin: 197 12:27:37 -992.494847 0.0067 MDMin: 198 12:27:37 -992.494847 0.0067 MDMin: 199 12:27:38 -992.494849 0.0067 MDMin: 200 12:27:38 -992.494850 0.0067 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 992.489981 Iterations: 15 Function evaluations: 30 Formation Energy: 2.056682158791773 Migration Energy: 0.502690650487466 Calculating Size 4 ... Step Time Energy fmax MDMin: 0 12:27:47 -2361.858410 1.0643 MDMin: 1 12:27:50 -2361.927978 0.9016 MDMin: 2 12:27:51 -2362.079435 0.5292 MDMin: 3 12:27:53 -2362.232136 0.2862 MDMin: 4 12:27:54 -2362.336870 0.2300 MDMin: 5 12:27:56 -2362.360713 0.2488 MDMin: 6 12:27:57 -2362.374703 0.1757 MDMin: 7 12:27:59 -2362.390646 0.1150 MDMin: 8 12:28:00 -2362.397969 0.1018 MDMin: 9 12:28:01 -2362.408318 0.0861 MDMin: 10 12:28:02 -2362.419399 0.0626 MDMin: 11 12:28:04 -2362.427956 0.1527 MDMin: 12 12:28:06 -2362.429383 0.0464 MDMin: 13 12:28:08 -2362.430120 0.0356 MDMin: 14 12:28:10 -2362.431569 0.0322 MDMin: 15 12:28:11 -2362.433304 0.0271 MDMin: 16 12:28:13 -2362.435011 0.0271 MDMin: 17 12:28:14 -2362.435748 0.0553 MDMin: 18 12:28:14 -2362.435874 0.0244 MDMin: 19 12:28:15 -2362.436198 0.0285 MDMin: 20 12:28:15 -2362.436292 0.0162 MDMin: 21 12:28:17 -2362.436500 0.0156 MDMin: 22 12:28:19 -2362.436732 0.0130 MDMin: 23 12:28:20 -2362.436881 0.0134 MDMin: 24 12:28:22 -2362.437066 0.0117 MDMin: 25 12:28:23 -2362.437171 0.0113 MDMin: 26 12:28:25 -2362.437318 0.0107 MDMin: 27 12:28:27 -2362.437396 0.0104 MDMin: 28 12:28:28 -2362.437518 0.0089 MDMin: 29 12:28:30 -2362.437583 0.0107 MDMin: 30 12:28:32 -2362.437679 0.0087 MDMin: 31 12:28:33 -2362.437731 0.0099 MDMin: 32 12:28:34 -2362.437811 0.0089 MDMin: 33 12:28:34 -2362.437866 0.0095 MDMin: 34 12:28:34 -2362.437932 0.0087 MDMin: 35 12:28:35 -2362.437973 0.0089 MDMin: 36 12:28:35 -2362.438029 0.0087 MDMin: 37 12:28:36 -2362.438070 0.0089 MDMin: 38 12:28:38 -2362.438123 0.0086 MDMin: 39 12:28:39 -2362.438155 0.0085 MDMin: 40 12:28:41 -2362.438198 0.0084 MDMin: 41 12:28:42 -2362.438228 0.0085 MDMin: 42 12:28:44 -2362.438272 0.0085 MDMin: 43 12:28:46 -2362.438298 0.0083 MDMin: 44 12:28:47 -2362.438335 0.0082 MDMin: 45 12:28:48 -2362.438356 0.0083 MDMin: 46 12:28:48 -2362.438392 0.0083 MDMin: 47 12:28:48 -2362.438412 0.0083 MDMin: 48 12:28:49 -2362.438445 0.0052 MDMin: 49 12:28:49 -2362.438458 0.0097 MDMin: 50 12:28:50 -2362.438491 0.0064 MDMin: 51 12:28:50 -2362.438508 0.0086 MDMin: 52 12:28:51 -2362.438535 0.0074 MDMin: 53 12:28:51 -2362.438545 0.0082 MDMin: 54 12:28:51 -2362.438572 0.0080 MDMin: 55 12:28:52 -2362.438584 0.0083 MDMin: 56 12:28:52 -2362.438611 0.0050 MDMin: 57 12:28:53 -2362.438618 0.0101 MDMin: 58 12:28:53 -2362.438645 0.0065 MDMin: 59 12:28:54 -2362.438661 0.0087 MDMin: 60 12:28:55 -2362.438677 0.0069 MDMin: 61 12:28:55 -2362.438684 0.0082 MDMin: 62 12:28:56 -2362.438702 0.0076 MDMin: 63 12:28:56 -2362.438710 0.0081 MDMin: 64 12:28:57 -2362.438729 0.0052 MDMin: 65 12:28:58 -2362.438730 0.0105 MDMin: 66 12:28:58 -2362.438756 0.0062 MDMin: 67 12:28:59 -2362.438772 0.0100 MDMin: 68 12:28:59 -2362.438789 0.0068 MDMin: 69 12:29:00 -2362.438798 0.0091 MDMin: 70 12:29:00 -2362.438811 0.0066 MDMin: 71 12:29:00 -2362.438818 0.0094 MDMin: 72 12:29:01 -2362.438832 0.0068 MDMin: 73 12:29:01 -2362.438840 0.0093 MDMin: 74 12:29:02 -2362.438851 0.0070 MDMin: 75 12:29:03 -2362.438858 0.0090 MDMin: 76 12:29:05 -2362.438867 0.0071 MDMin: 77 12:29:08 -2362.438875 0.0088 MDMin: 78 12:29:10 -2362.438883 0.0071 MDMin: 79 12:29:12 -2362.438887 0.0086 MDMin: 80 12:29:14 -2362.438894 0.0071 MDMin: 81 12:29:15 -2362.438901 0.0085 MDMin: 82 12:29:15 -2362.438908 0.0072 MDMin: 83 12:29:16 -2362.438911 0.0084 MDMin: 84 12:29:18 -2362.438916 0.0072 MDMin: 85 12:29:19 -2362.438923 0.0083 MDMin: 86 12:29:20 -2362.438928 0.0072 MDMin: 87 12:29:21 -2362.438930 0.0082 MDMin: 88 12:29:23 -2362.438935 0.0072 MDMin: 89 12:29:25 -2362.438942 0.0082 MDMin: 90 12:29:26 -2362.438946 0.0071 MDMin: 91 12:29:28 -2362.438947 0.0082 MDMin: 92 12:29:30 -2362.438951 0.0071 MDMin: 93 12:29:31 -2362.438959 0.0082 MDMin: 94 12:29:33 -2362.438963 0.0058 MDMin: 95 12:29:35 -2362.438962 0.0081 MDMin: 96 12:29:36 -2362.438968 0.0066 MDMin: 97 12:29:37 -2362.438967 0.0089 MDMin: 98 12:29:39 -2362.438972 0.0077 MDMin: 99 12:29:40 -2362.438983 0.0052 MDMin: 100 12:29:42 -2362.438974 0.0109 MDMin: 101 12:29:43 -2362.438981 0.0095 MDMin: 102 12:29:44 -2362.438996 0.0061 MDMin: 103 12:29:45 -2362.439000 0.0104 MDMin: 104 12:29:47 -2362.439006 0.0091 MDMin: 105 12:29:48 -2362.439020 0.0059 MDMin: 106 12:29:49 -2362.439013 0.0106 MDMin: 107 12:29:50 -2362.439019 0.0092 MDMin: 108 12:29:50 -2362.439033 0.0060 MDMin: 109 12:29:52 -2362.439035 0.0106 MDMin: 110 12:29:53 -2362.439041 0.0092 MDMin: 111 12:29:54 -2362.439054 0.0060 MDMin: 112 12:29:55 -2362.439047 0.0106 MDMin: 113 12:29:57 -2362.439053 0.0092 MDMin: 114 12:29:58 -2362.439066 0.0060 MDMin: 115 12:29:59 -2362.439066 0.0106 MDMin: 116 12:30:00 -2362.439072 0.0092 MDMin: 117 12:30:01 -2362.439084 0.0060 MDMin: 118 12:30:03 -2362.439078 0.0106 MDMin: 119 12:30:04 -2362.439084 0.0092 MDMin: 120 12:30:05 -2362.439097 0.0060 MDMin: 121 12:30:06 -2362.439094 0.0106 MDMin: 122 12:30:07 -2362.439100 0.0092 MDMin: 123 12:30:08 -2362.439112 0.0060 MDMin: 124 12:30:09 -2362.439106 0.0107 MDMin: 125 12:30:11 -2362.439112 0.0093 MDMin: 126 12:30:12 -2362.439124 0.0060 MDMin: 127 12:30:13 -2362.439120 0.0107 MDMin: 128 12:30:13 -2362.439126 0.0093 MDMin: 129 12:30:14 -2362.439138 0.0060 MDMin: 130 12:30:15 -2362.439131 0.0107 MDMin: 131 12:30:15 -2362.439137 0.0093 MDMin: 132 12:30:16 -2362.439149 0.0060 MDMin: 133 12:30:17 -2362.439143 0.0107 MDMin: 134 12:30:17 -2362.439149 0.0093 MDMin: 135 12:30:18 -2362.439160 0.0060 MDMin: 136 12:30:18 -2362.439154 0.0107 MDMin: 137 12:30:19 -2362.439160 0.0093 MDMin: 138 12:30:19 -2362.439171 0.0061 MDMin: 139 12:30:19 -2362.439164 0.0107 MDMin: 140 12:30:20 -2362.439169 0.0093 MDMin: 141 12:30:20 -2362.439181 0.0061 MDMin: 142 12:30:20 -2362.439175 0.0107 MDMin: 143 12:30:21 -2362.439180 0.0093 MDMin: 144 12:30:21 -2362.439192 0.0061 MDMin: 145 12:30:22 -2362.439183 0.0107 MDMin: 146 12:30:22 -2362.439188 0.0093 MDMin: 147 12:30:22 -2362.439199 0.0061 MDMin: 148 12:30:23 -2362.439194 0.0107 MDMin: 149 12:30:23 -2362.439199 0.0093 MDMin: 150 12:30:24 -2362.439210 0.0061 MDMin: 151 12:30:24 -2362.439200 0.0107 MDMin: 152 12:30:25 -2362.439205 0.0093 MDMin: 153 12:30:25 -2362.439216 0.0061 MDMin: 154 12:30:25 -2362.439210 0.0107 MDMin: 155 12:30:26 -2362.439215 0.0093 MDMin: 156 12:30:26 -2362.439226 0.0061 MDMin: 157 12:30:27 -2362.439215 0.0107 MDMin: 158 12:30:28 -2362.439221 0.0093 MDMin: 159 12:30:28 -2362.439231 0.0061 MDMin: 160 12:30:28 -2362.439225 0.0107 MDMin: 161 12:30:29 -2362.439230 0.0093 MDMin: 162 12:30:29 -2362.439241 0.0061 MDMin: 163 12:30:30 -2362.439229 0.0107 MDMin: 164 12:30:30 -2362.439234 0.0093 MDMin: 165 12:30:30 -2362.439245 0.0061 MDMin: 166 12:30:31 -2362.439239 0.0107 MDMin: 167 12:30:31 -2362.439244 0.0093 MDMin: 168 12:30:31 -2362.439254 0.0061 MDMin: 169 12:30:32 -2362.439242 0.0107 MDMin: 170 12:30:32 -2362.439246 0.0093 MDMin: 171 12:30:33 -2362.439257 0.0061 MDMin: 172 12:30:33 -2362.439251 0.0107 MDMin: 173 12:30:33 -2362.439256 0.0093 MDMin: 174 12:30:34 -2362.439266 0.0061 MDMin: 175 12:30:34 -2362.439253 0.0107 MDMin: 176 12:30:35 -2362.439257 0.0093 MDMin: 177 12:30:35 -2362.439267 0.0061 MDMin: 178 12:30:35 -2362.439262 0.0107 MDMin: 179 12:30:35 -2362.439267 0.0093 MDMin: 180 12:30:36 -2362.439277 0.0061 MDMin: 181 12:30:36 -2362.439262 0.0107 MDMin: 182 12:30:37 -2362.439267 0.0093 MDMin: 183 12:30:37 -2362.439277 0.0061 MDMin: 184 12:30:38 -2362.439271 0.0107 MDMin: 185 12:30:38 -2362.439276 0.0093 MDMin: 186 12:30:39 -2362.439286 0.0061 MDMin: 187 12:30:40 -2362.439271 0.0107 MDMin: 188 12:30:40 -2362.439276 0.0093 MDMin: 189 12:30:41 -2362.439286 0.0061 MDMin: 190 12:30:41 -2362.439280 0.0107 MDMin: 191 12:30:41 -2362.439285 0.0093 MDMin: 192 12:30:42 -2362.439294 0.0061 MDMin: 193 12:30:42 -2362.439279 0.0107 MDMin: 194 12:30:43 -2362.439284 0.0093 MDMin: 195 12:30:43 -2362.439293 0.0061 MDMin: 196 12:30:43 -2362.439287 0.0107 MDMin: 197 12:30:44 -2362.439292 0.0093 MDMin: 198 12:30:44 -2362.439302 0.0061 MDMin: 199 12:30:45 -2362.439286 0.0107 MDMin: 200 12:30:45 -2362.439291 0.0093 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2362.434584 Iterations: 15 Function evaluations: 30 Formation Energy: 2.0565020495500903 Migration Energy: 0.4866798533294059 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:30:53 -4620.389842 1.0640 MDMin: 1 12:30:53 -4620.459368 0.9012 MDMin: 2 12:30:53 -4620.610728 0.5291 MDMin: 3 12:30:54 -4620.763410 0.2863 MDMin: 4 12:30:54 -4620.868274 0.2299 MDMin: 5 12:30:55 -4620.892245 0.2489 MDMin: 6 12:30:56 -4620.906321 0.1759 MDMin: 7 12:30:56 -4620.922423 0.1150 MDMin: 8 12:30:57 -4620.929967 0.1018 MDMin: 9 12:30:58 -4620.940568 0.0858 MDMin: 10 12:30:59 -4620.952009 0.0631 MDMin: 11 12:30:59 -4620.961038 0.1609 MDMin: 12 12:31:00 -4620.962681 0.0524 MDMin: 13 12:31:00 -4620.963473 0.0363 MDMin: 14 12:31:01 -4620.965153 0.0329 MDMin: 15 12:31:02 -4620.967223 0.0279 MDMin: 16 12:31:02 -4620.969290 0.0467 MDMin: 17 12:31:03 -4620.970119 0.0736 MDMin: 18 12:31:03 -4620.970290 0.0313 MDMin: 19 12:31:04 -4620.970726 0.0341 MDMin: 20 12:31:04 -4620.971023 0.0171 MDMin: 21 12:31:05 -4620.971353 0.0160 MDMin: 22 12:31:05 -4620.971830 0.0175 MDMin: 23 12:31:06 -4620.972174 0.0319 MDMin: 24 12:31:07 -4620.972325 0.0110 MDMin: 25 12:31:07 -4620.972507 0.0119 MDMin: 26 12:31:08 -4620.972747 0.0120 MDMin: 27 12:31:08 -4620.972999 0.0163 MDMin: 28 12:31:09 -4620.973117 0.0101 MDMin: 29 12:31:10 -4620.973180 0.0099 MDMin: 30 12:31:12 -4620.973294 0.0101 MDMin: 31 12:31:12 -4620.973450 0.0114 MDMin: 32 12:31:14 -4620.973607 0.0123 MDMin: 33 12:31:15 -4620.973695 0.0075 MDMin: 34 12:31:16 -4620.973727 0.0087 MDMin: 35 12:31:17 -4620.973792 0.0093 MDMin: 36 12:31:17 -4620.973887 0.0107 MDMin: 37 12:31:18 -4620.973997 0.0129 MDMin: 38 12:31:19 -4620.974098 0.0147 MDMin: 39 12:31:20 -4620.974164 0.0078 MDMin: 40 12:31:20 -4620.974188 0.0080 MDMin: 41 12:31:21 -4620.974230 0.0088 MDMin: 42 12:31:21 -4620.974280 0.0096 MDMin: 43 12:31:22 -4620.974333 0.0096 MDMin: 44 12:31:22 -4620.974368 0.0078 MDMin: 45 12:31:23 -4620.974389 0.0080 MDMin: 46 12:31:24 -4620.974419 0.0084 MDMin: 47 12:31:25 -4620.974453 0.0090 MDMin: 48 12:31:27 -4620.974492 0.0090 MDMin: 49 12:31:28 -4620.974518 0.0081 MDMin: 50 12:31:29 -4620.974540 0.0079 MDMin: 51 12:31:30 -4620.974560 0.0082 MDMin: 52 12:31:31 -4620.974589 0.0085 MDMin: 53 12:31:33 -4620.974612 0.0086 MDMin: 54 12:31:33 -4620.974639 0.0082 MDMin: 55 12:31:34 -4620.974654 0.0080 MDMin: 56 12:31:35 -4620.974677 0.0081 MDMin: 57 12:31:35 -4620.974692 0.0082 MDMin: 58 12:31:36 -4620.974716 0.0083 MDMin: 59 12:31:37 -4620.974730 0.0082 MDMin: 60 12:31:37 -4620.974753 0.0081 MDMin: 61 12:31:38 -4620.974764 0.0081 MDMin: 62 12:31:38 -4620.974786 0.0081 MDMin: 63 12:31:39 -4620.974795 0.0081 MDMin: 64 12:31:39 -4620.974817 0.0050 MDMin: 65 12:31:40 -4620.974818 0.0102 MDMin: 66 12:31:40 -4620.974846 0.0062 MDMin: 67 12:31:41 -4620.974860 0.0090 MDMin: 68 12:31:42 -4620.974875 0.0065 MDMin: 69 12:31:43 -4620.974877 0.0085 MDMin: 70 12:31:44 -4620.974896 0.0075 MDMin: 71 12:31:46 -4620.974900 0.0083 MDMin: 72 12:31:46 -4620.974918 0.0053 MDMin: 73 12:31:47 -4620.974917 0.0104 MDMin: 74 12:31:47 -4620.974943 0.0060 MDMin: 75 12:31:48 -4620.974953 0.0101 MDMin: 76 12:31:49 -4620.974972 0.0066 MDMin: 77 12:31:49 -4620.974979 0.0092 MDMin: 78 12:31:49 -4620.974993 0.0066 MDMin: 79 12:31:50 -4620.974997 0.0093 MDMin: 80 12:31:50 -4620.975012 0.0064 MDMin: 81 12:31:51 -4620.975015 0.0096 MDMin: 82 12:31:51 -4620.975030 0.0067 MDMin: 83 12:31:52 -4620.975034 0.0094 MDMin: 84 12:31:52 -4620.975046 0.0068 MDMin: 85 12:31:52 -4620.975051 0.0093 MDMin: 86 12:31:53 -4620.975062 0.0069 MDMin: 87 12:31:54 -4620.975065 0.0091 MDMin: 88 12:31:55 -4620.975075 0.0069 MDMin: 89 12:31:55 -4620.975080 0.0090 MDMin: 90 12:31:56 -4620.975088 0.0070 MDMin: 91 12:31:56 -4620.975090 0.0088 MDMin: 92 12:31:56 -4620.975098 0.0070 MDMin: 93 12:31:57 -4620.975103 0.0087 MDMin: 94 12:31:57 -4620.975110 0.0071 MDMin: 95 12:31:58 -4620.975110 0.0086 MDMin: 96 12:31:58 -4620.975117 0.0071 MDMin: 97 12:31:59 -4620.975122 0.0085 MDMin: 98 12:31:59 -4620.975127 0.0071 MDMin: 99 12:32:00 -4620.975127 0.0085 MDMin: 100 12:32:00 -4620.975133 0.0071 MDMin: 101 12:32:00 -4620.975138 0.0084 MDMin: 102 12:32:01 -4620.975143 0.0071 MDMin: 103 12:32:01 -4620.975142 0.0083 MDMin: 104 12:32:02 -4620.975146 0.0071 MDMin: 105 12:32:02 -4620.975152 0.0083 MDMin: 106 12:32:02 -4620.975156 0.0072 MDMin: 107 12:32:03 -4620.975155 0.0082 MDMin: 108 12:32:03 -4620.975158 0.0072 MDMin: 109 12:32:04 -4620.975164 0.0081 MDMin: 110 12:32:05 -4620.975167 0.0058 MDMin: 111 12:32:05 -4620.975165 0.0082 MDMin: 112 12:32:06 -4620.975171 0.0066 MDMin: 113 12:32:06 -4620.975168 0.0089 MDMin: 114 12:32:07 -4620.975172 0.0078 MDMin: 115 12:32:07 -4620.975181 0.0052 MDMin: 116 12:32:08 -4620.975170 0.0107 MDMin: 117 12:32:09 -4620.975176 0.0093 MDMin: 118 12:32:10 -4620.975189 0.0061 MDMin: 119 12:32:10 -4620.975190 0.0102 MDMin: 120 12:32:11 -4620.975196 0.0089 MDMin: 121 12:32:12 -4620.975207 0.0071 MDMin: 122 12:32:12 -4620.975206 0.0066 MDMin: 123 12:32:13 -4620.975208 0.0072 MDMin: 124 12:32:14 -4620.975209 0.0067 MDMin: 125 12:32:15 -4620.975210 0.0071 MDMin: 126 12:32:16 -4620.975212 0.0068 MDMin: 127 12:32:16 -4620.975213 0.0070 MDMin: 128 12:32:17 -4620.975214 0.0069 MDMin: 129 12:32:18 -4620.975215 0.0069 MDMin: 130 12:32:18 -4620.975216 0.0069 MDMin: 131 12:32:19 -4620.975217 0.0069 MDMin: 132 12:32:19 -4620.975218 0.0069 MDMin: 133 12:32:20 -4620.975219 0.0069 MDMin: 134 12:32:20 -4620.975220 0.0069 MDMin: 135 12:32:21 -4620.975221 0.0069 MDMin: 136 12:32:21 -4620.975222 0.0069 MDMin: 137 12:32:22 -4620.975223 0.0069 MDMin: 138 12:32:22 -4620.975224 0.0069 MDMin: 139 12:32:22 -4620.975225 0.0069 MDMin: 140 12:32:23 -4620.975225 0.0069 MDMin: 141 12:32:23 -4620.975227 0.0069 MDMin: 142 12:32:24 -4620.975227 0.0069 MDMin: 143 12:32:24 -4620.975229 0.0069 MDMin: 144 12:32:25 -4620.975229 0.0069 MDMin: 145 12:32:25 -4620.975231 0.0069 MDMin: 146 12:32:26 -4620.975231 0.0068 MDMin: 147 12:32:26 -4620.975233 0.0069 MDMin: 148 12:32:27 -4620.975232 0.0068 MDMin: 149 12:32:27 -4620.975234 0.0069 MDMin: 150 12:32:27 -4620.975234 0.0068 MDMin: 151 12:32:28 -4620.975236 0.0068 MDMin: 152 12:32:28 -4620.975236 0.0068 MDMin: 153 12:32:28 -4620.975238 0.0068 MDMin: 154 12:32:29 -4620.975237 0.0068 MDMin: 155 12:32:29 -4620.975239 0.0068 MDMin: 156 12:32:30 -4620.975239 0.0068 MDMin: 157 12:32:30 -4620.975241 0.0068 MDMin: 158 12:32:31 -4620.975240 0.0068 MDMin: 159 12:32:31 -4620.975243 0.0068 MDMin: 160 12:32:31 -4620.975242 0.0068 MDMin: 161 12:32:32 -4620.975244 0.0068 MDMin: 162 12:32:32 -4620.975243 0.0068 MDMin: 163 12:32:33 -4620.975246 0.0060 MDMin: 164 12:32:33 -4620.975240 0.0091 MDMin: 165 12:32:33 -4620.975244 0.0079 MDMin: 166 12:32:34 -4620.975251 0.0077 MDMin: 167 12:32:34 -4620.975252 0.0061 MDMin: 168 12:32:35 -4620.975252 0.0075 MDMin: 169 12:32:35 -4620.975253 0.0065 MDMin: 170 12:32:36 -4620.975254 0.0071 MDMin: 171 12:32:36 -4620.975254 0.0068 MDMin: 172 12:32:37 -4620.975256 0.0068 MDMin: 173 12:32:38 -4620.975255 0.0069 MDMin: 174 12:32:39 -4620.975257 0.0062 MDMin: 175 12:32:39 -4620.975252 0.0089 MDMin: 176 12:32:40 -4620.975255 0.0078 MDMin: 177 12:32:41 -4620.975262 0.0078 MDMin: 178 12:32:41 -4620.975263 0.0061 MDMin: 179 12:32:41 -4620.975263 0.0075 MDMin: 180 12:32:42 -4620.975264 0.0065 MDMin: 181 12:32:42 -4620.975264 0.0071 MDMin: 182 12:32:43 -4620.975264 0.0067 MDMin: 183 12:32:43 -4620.975266 0.0068 MDMin: 184 12:32:44 -4620.975265 0.0069 MDMin: 185 12:32:44 -4620.975267 0.0062 MDMin: 186 12:32:45 -4620.975262 0.0089 MDMin: 187 12:32:45 -4620.975266 0.0078 MDMin: 188 12:32:46 -4620.975271 0.0078 MDMin: 189 12:32:46 -4620.975273 0.0061 MDMin: 190 12:32:47 -4620.975272 0.0075 MDMin: 191 12:32:47 -4620.975274 0.0065 MDMin: 192 12:32:47 -4620.975274 0.0071 MDMin: 193 12:32:48 -4620.975275 0.0067 MDMin: 194 12:32:48 -4620.975275 0.0068 MDMin: 195 12:32:48 -4620.975275 0.0069 MDMin: 196 12:32:49 -4620.975276 0.0067 MDMin: 197 12:32:49 -4620.975276 0.0069 MDMin: 198 12:32:50 -4620.975277 0.0067 MDMin: 199 12:32:50 -4620.975277 0.0069 MDMin: 200 12:32:50 -4620.975278 0.0067 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4620.970621 Iterations: 15 Function evaluations: 30 Formation Energy: 2.056448626706697 Migration Energy: 0.4813226374417354 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [3, 0.502690650487466, 2.056682158791773] [4, 0.4866798533294059, 2.0565020495500903] [5, 0.4813226374417354, 2.056448626706697] [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: [0.502690650487466, 0.4866798533294059] Fitting Results: (array([0.4749963, 0.7477475]), 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: [0.4866798533294059, 0.4813226374417354] Fitting Results: (array([0.47570195, 0.70258569]), 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: [0.502690650487466, 0.4866798533294059, 0.4813226374417354] Fitting Results: (array([0.47529883, 0.73846289]), array([3.99829034e-08]), 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: [2.056682158791773, 2.0565020495500903] Fitting Results: (array([2.05637062, 0.00841159]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [2.0565020495500903, 2.056448626706697] Fitting Results: (array([2.05639258, 0.00700627]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [2.056682158791773, 2.0565020495500903, 2.056448626706697] Fitting Results: (array([2.05638003, 0.00812268]), array([3.87149137e-11]), 2, array([1.73240492, 0.02128544])) Vacancy Migration Energy: [0.4757019519202449, 0.00040312584671925444] Vacancy Formation Energy: [2.056392576510348, 1.2544190135077571e-05] 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" 0.4757019519202449 "source-unit" "eV" "source-std-uncert-value" 0.00040312584671925444 } "host-missing-atom-start" { "source-value" 1 } "host-missing-atom-end" { "source-value" 1 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-short-name" { "source-value" [ "diamond" ] } "host-a" { "source-value" 5.402734100818634 "source-unit" "angstrom" } "host-b" { "source-value" 5.402734100818634 "source-unit" "angstrom" } "host-c" { "source-value" 5.402734100818634 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 2.056392576510348 "source-unit" "eV" "source-std-uncert-value" 1.2544190135077571e-05 } "host-removed-atom" { "source-value" 1 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-short-name" { "source-value" [ "diamond" ] } "host-a" { "source-value" 5.402734100818634 "source-unit" "angstrom" } "host-b" { "source-value" 5.402734100818634 "source-unit" "angstrom" } "host-c" { "source-value" 5.402734100818634 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } "reservoir-cohesive-potential-energy" { "source-value" -37.02509223106784 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "diamond" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.402734100818634 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.402734100818634 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.402734100818634 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fd-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Si" ] } } ]