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: Cu Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 fcc [3.620000004768371] Cell Size Min: 4 Cell Size Max: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Calculating Size 4 ... Step Time Energy fmax MDMin: 0 12:47:25 -900.141628 1.7444 MDMin: 1 12:47:31 -900.357090 1.2372 MDMin: 2 12:47:38 -900.617992 0.3428 MDMin: 3 12:47:44 -900.692124 0.1362 MDMin: 4 12:47:50 -900.706589 0.1081 MDMin: 5 12:47:57 -900.713846 0.0619 MDMin: 6 12:48:02 -900.718884 0.0620 MDMin: 7 12:48:07 -900.722299 0.0603 MDMin: 8 12:48:11 -900.724265 0.0533 MDMin: 9 12:48:17 -900.725763 0.0390 MDMin: 10 12:48:22 -900.727058 0.0343 MDMin: 11 12:48:26 -900.728185 0.0419 MDMin: 12 12:48:31 -900.729118 0.0422 MDMin: 13 12:48:36 -900.729738 0.0391 MDMin: 14 12:48:40 -900.730210 0.0330 MDMin: 15 12:48:45 -900.730646 0.0222 MDMin: 16 12:48:49 -900.731071 0.0271 MDMin: 17 12:48:51 -900.731461 0.0250 MDMin: 18 12:48:53 -900.731718 0.0223 MDMin: 19 12:48:54 -900.731947 0.0140 MDMin: 20 12:48:55 -900.732170 0.0149 MDMin: 21 12:48:58 -900.732391 0.0158 MDMin: 22 12:49:02 -900.732573 0.0172 MDMin: 23 12:49:03 -900.732682 0.0102 MDMin: 24 12:49:06 -900.732800 0.0088 MDMin: 25 12:49:07 -900.732912 0.0083 MDMin: 26 12:49:10 -900.733034 0.0117 MDMin: 27 12:49:12 -900.733104 0.0091 MDMin: 28 12:49:13 -900.733158 0.0061 MDMin: 29 12:49:17 -900.733212 0.0048 MDMin: 30 12:49:21 -900.733279 0.0057 MDMin: 31 12:49:23 -900.733338 0.0067 MDMin: 32 12:49:25 -900.733371 0.0050 MDMin: 33 12:49:28 -900.733393 0.0033 MDMin: 34 12:49:32 -900.733422 0.0034 MDMin: 35 12:49:37 -900.733457 0.0032 MDMin: 36 12:49:41 -900.733489 0.0054 MDMin: 37 12:49:47 -900.733506 0.0027 MDMin: 38 12:49:50 -900.733515 0.0026 MDMin: 39 12:49:54 -900.733531 0.0024 MDMin: 40 12:49:58 -900.733548 0.0027 MDMin: 41 12:50:02 -900.733567 0.0034 MDMin: 42 12:50:06 -900.733579 0.0022 MDMin: 43 12:50:09 -900.733583 0.0021 MDMin: 44 12:50:13 -900.733591 0.0020 MDMin: 45 12:50:17 -900.733601 0.0023 MDMin: 46 12:50:19 -900.733610 0.0027 MDMin: 47 12:50:21 -900.733618 0.0020 MDMin: 48 12:50:24 -900.733621 0.0019 MDMin: 49 12:50:28 -900.733626 0.0016 MDMin: 50 12:50:29 -900.733631 0.0018 MDMin: 51 12:50:33 -900.733637 0.0019 MDMin: 52 12:50:37 -900.733642 0.0018 MDMin: 53 12:50:39 -900.733646 0.0016 MDMin: 54 12:50:40 -900.733650 0.0012 MDMin: 55 12:50:42 -900.733653 0.0019 MDMin: 56 12:50:43 -900.733659 0.0013 MDMin: 57 12:50:45 -900.733662 0.0018 MDMin: 58 12:50:46 -900.733666 0.0014 MDMin: 59 12:50:47 -900.733670 0.0016 MDMin: 60 12:50:49 -900.733673 0.0013 MDMin: 61 12:50:50 -900.733675 0.0011 MDMin: 62 12:50:51 -900.733677 0.0017 MDMin: 63 12:50:53 -900.733681 0.0014 MDMin: 64 12:50:55 -900.733684 0.0017 MDMin: 65 12:50:58 -900.733686 0.0013 MDMin: 66 12:51:01 -900.733689 0.0016 MDMin: 67 12:51:02 -900.733691 0.0011 MDMin: 68 12:51:04 -900.733692 0.0015 MDMin: 69 12:51:06 -900.733693 0.0011 MDMin: 70 12:51:07 -900.733694 0.0014 MDMin: 71 12:51:09 -900.733695 0.0012 MDMin: 72 12:51:10 -900.733696 0.0013 MDMin: 73 12:51:11 -900.733697 0.0012 MDMin: 74 12:51:13 -900.733699 0.0011 MDMin: 75 12:51:14 -900.733700 0.0016 MDMin: 76 12:51:15 -900.733701 0.0014 MDMin: 77 12:51:17 -900.733704 0.0014 MDMin: 78 12:51:19 -900.733705 0.0012 MDMin: 79 12:51:21 -900.733706 0.0014 MDMin: 80 12:51:23 -900.733707 0.0013 MDMin: 81 12:51:26 -900.733709 0.0014 MDMin: 82 12:51:29 -900.733709 0.0012 MDMin: 83 12:51:32 -900.733711 0.0014 MDMin: 84 12:51:34 -900.733712 0.0013 MDMin: 85 12:51:36 -900.733713 0.0014 MDMin: 86 12:51:37 -900.733714 0.0012 MDMin: 87 12:51:39 -900.733716 0.0014 MDMin: 88 12:51:40 -900.733717 0.0012 MDMin: 89 12:51:42 -900.733718 0.0014 MDMin: 90 12:51:43 -900.733719 0.0012 MDMin: 91 12:51:44 -900.733720 0.0014 MDMin: 92 12:51:46 -900.733721 0.0010 MDMin: 93 12:51:47 -900.733722 0.0013 MDMin: 94 12:51:48 -900.733722 0.0011 MDMin: 95 12:51:50 -900.733723 0.0012 MDMin: 96 12:51:51 -900.733724 0.0011 MDMin: 97 12:51:52 -900.733724 0.0011 MDMin: 98 12:51:54 -900.733725 0.0015 MDMin: 99 12:51:55 -900.733726 0.0013 MDMin: 100 12:51:57 -900.733728 0.0013 MDMin: 101 12:52:00 -900.733729 0.0011 MDMin: 102 12:52:03 -900.733730 0.0014 MDMin: 103 12:52:05 -900.733731 0.0012 MDMin: 104 12:52:08 -900.733732 0.0014 MDMin: 105 12:52:10 -900.733733 0.0012 MDMin: 106 12:52:13 -900.733734 0.0014 MDMin: 107 12:52:17 -900.733735 0.0012 MDMin: 108 12:52:20 -900.733736 0.0014 MDMin: 109 12:52:24 -900.733737 0.0012 MDMin: 110 12:52:27 -900.733738 0.0014 MDMin: 111 12:52:30 -900.733739 0.0012 MDMin: 112 12:52:33 -900.733740 0.0014 MDMin: 113 12:52:37 -900.733741 0.0012 MDMin: 114 12:52:39 -900.733742 0.0014 MDMin: 115 12:52:40 -900.733743 0.0012 MDMin: 116 12:52:42 -900.733744 0.0014 MDMin: 117 12:52:44 -900.733745 0.0012 MDMin: 118 12:52:46 -900.733746 0.0014 MDMin: 119 12:52:47 -900.733747 0.0010 MDMin: 120 12:52:49 -900.733747 0.0013 MDMin: 121 12:52:50 -900.733748 0.0011 MDMin: 122 12:52:51 -900.733748 0.0012 MDMin: 123 12:52:52 -900.733749 0.0011 MDMin: 124 12:52:54 -900.733749 0.0010 MDMin: 125 12:52:55 -900.733750 0.0015 MDMin: 126 12:52:57 -900.733751 0.0013 MDMin: 127 12:52:58 -900.733752 0.0014 MDMin: 128 12:53:00 -900.733753 0.0011 MDMin: 129 12:53:01 -900.733753 0.0012 MDMin: 130 12:53:03 -900.733754 0.0011 MDMin: 131 12:53:05 -900.733754 0.0011 MDMin: 132 12:53:06 -900.733755 0.0011 MDMin: 133 12:53:08 -900.733755 0.0011 MDMin: 134 12:53:10 -900.733756 0.0011 MDMin: 135 12:53:13 -900.733756 0.0011 MDMin: 136 12:53:16 -900.733757 0.0011 MDMin: 137 12:53:19 -900.733757 0.0011 MDMin: 138 12:53:21 -900.733757 0.0011 MDMin: 139 12:53:22 -900.733758 0.0011 MDMin: 140 12:53:25 -900.733758 0.0010 MDMin: 141 12:53:26 -900.733759 0.0015 MDMin: 142 12:53:28 -900.733760 0.0013 MDMin: 143 12:53:29 -900.733761 0.0014 MDMin: 144 12:53:30 -900.733762 0.0011 MDMin: 145 12:53:33 -900.733762 0.0012 MDMin: 146 12:53:37 -900.733763 0.0011 MDMin: 147 12:53:39 -900.733763 0.0011 MDMin: 148 12:53:42 -900.733763 0.0011 MDMin: 149 12:53:44 -900.733764 0.0011 MDMin: 150 12:53:47 -900.733764 0.0011 MDMin: 151 12:53:50 -900.733765 0.0011 MDMin: 152 12:53:53 -900.733765 0.0011 MDMin: 153 12:53:55 -900.733765 0.0011 MDMin: 154 12:53:57 -900.733766 0.0011 MDMin: 155 12:53:58 -900.733766 0.0011 MDMin: 156 12:54:01 -900.733767 0.0011 MDMin: 157 12:54:05 -900.733767 0.0011 MDMin: 158 12:54:09 -900.733767 0.0011 MDMin: 159 12:54:12 -900.733768 0.0011 MDMin: 160 12:54:14 -900.733768 0.0010 MDMin: 161 12:54:16 -900.733769 0.0015 MDMin: 162 12:54:19 -900.733770 0.0013 MDMin: 163 12:54:20 -900.733771 0.0014 MDMin: 164 12:54:22 -900.733771 0.0011 MDMin: 165 12:54:23 -900.733772 0.0012 MDMin: 166 12:54:25 -900.733772 0.0011 MDMin: 167 12:54:26 -900.733773 0.0011 MDMin: 168 12:54:28 -900.733773 0.0011 MDMin: 169 12:54:29 -900.733773 0.0011 MDMin: 170 12:54:31 -900.733774 0.0011 MDMin: 171 12:54:33 -900.733774 0.0011 MDMin: 172 12:54:35 -900.733775 0.0011 MDMin: 173 12:54:37 -900.733775 0.0011 MDMin: 174 12:54:39 -900.733775 0.0011 MDMin: 175 12:54:41 -900.733776 0.0011 MDMin: 176 12:54:44 -900.733776 0.0011 MDMin: 177 12:54:46 -900.733776 0.0011 MDMin: 178 12:54:48 -900.733777 0.0011 MDMin: 179 12:54:50 -900.733777 0.0011 MDMin: 180 12:54:51 -900.733778 0.0011 MDMin: 181 12:54:52 -900.733778 0.0011 MDMin: 182 12:54:54 -900.733778 0.0011 MDMin: 183 12:54:55 -900.733779 0.0011 MDMin: 184 12:54:57 -900.733779 0.0011 MDMin: 185 12:54:58 -900.733779 0.0011 MDMin: 186 12:55:00 -900.733780 0.0011 MDMin: 187 12:55:01 -900.733780 0.0011 MDMin: 188 12:55:04 -900.733780 0.0010 MDMin: 189 12:55:06 -900.733781 0.0015 MDMin: 190 12:55:08 -900.733781 0.0013 MDMin: 191 12:55:10 -900.733783 0.0014 MDMin: 192 12:55:11 -900.733783 0.0011 MDMin: 193 12:55:12 -900.733784 0.0012 MDMin: 194 12:55:15 -900.733784 0.0011 MDMin: 195 12:55:16 -900.733784 0.0012 MDMin: 196 12:55:18 -900.733785 0.0011 MDMin: 197 12:55:21 -900.733785 0.0011 MDMin: 198 12:55:24 -900.733785 0.0011 MDMin: 199 12:55:27 -900.733786 0.0011 MDMin: 200 12:55:32 -900.733786 0.0011 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 900.728970 Iterations: 15 Function evaluations: 30 Formation Energy: 1.1032227001927595 Migration Energy: 0.86780690756882 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:55:49 -1763.899176 1.7487 MDMin: 1 12:55:53 -1764.115639 1.2394 MDMin: 2 12:55:56 -1764.377348 0.3430 MDMin: 3 12:56:00 -1764.451655 0.1361 MDMin: 4 12:56:02 -1764.466123 0.1091 MDMin: 5 12:56:04 -1764.473266 0.0617 MDMin: 6 12:56:05 -1764.478157 0.0615 MDMin: 7 12:56:07 -1764.481422 0.0595 MDMin: 8 12:56:09 -1764.483288 0.0515 MDMin: 9 12:56:11 -1764.484749 0.0377 MDMin: 10 12:56:13 -1764.486035 0.0335 MDMin: 11 12:56:16 -1764.487184 0.0412 MDMin: 12 12:56:19 -1764.488161 0.0420 MDMin: 13 12:56:21 -1764.488836 0.0405 MDMin: 14 12:56:22 -1764.489381 0.0349 MDMin: 15 12:56:23 -1764.489884 0.0233 MDMin: 16 12:56:25 -1764.490387 0.0286 MDMin: 17 12:56:26 -1764.490881 0.0261 MDMin: 18 12:56:28 -1764.491250 0.0264 MDMin: 19 12:56:29 -1764.491562 0.0175 MDMin: 20 12:56:31 -1764.491875 0.0179 MDMin: 21 12:56:32 -1764.492195 0.0183 MDMin: 22 12:56:34 -1764.492493 0.0223 MDMin: 23 12:56:36 -1764.492701 0.0166 MDMin: 24 12:56:37 -1764.492895 0.0134 MDMin: 25 12:56:38 -1764.493091 0.0114 MDMin: 26 12:56:41 -1764.493300 0.0159 MDMin: 27 12:56:43 -1764.493476 0.0154 MDMin: 28 12:56:45 -1764.493598 0.0121 MDMin: 29 12:56:47 -1764.493716 0.0075 MDMin: 30 12:56:51 -1764.493842 0.0095 MDMin: 31 12:56:54 -1764.493978 0.0106 MDMin: 32 12:56:58 -1764.494079 0.0130 MDMin: 33 12:57:02 -1764.494153 0.0064 MDMin: 34 12:57:05 -1764.494222 0.0061 MDMin: 35 12:57:09 -1764.494308 0.0059 MDMin: 36 12:57:12 -1764.494391 0.0098 MDMin: 37 12:57:13 -1764.494454 0.0081 MDMin: 38 12:57:14 -1764.494493 0.0047 MDMin: 39 12:57:17 -1764.494539 0.0036 MDMin: 40 12:57:18 -1764.494595 0.0045 MDMin: 41 12:57:20 -1764.494652 0.0062 MDMin: 42 12:57:22 -1764.494692 0.0055 MDMin: 43 12:57:23 -1764.494715 0.0027 MDMin: 44 12:57:26 -1764.494743 0.0028 MDMin: 45 12:57:27 -1764.494781 0.0027 MDMin: 46 12:57:29 -1764.494818 0.0055 MDMin: 47 12:57:30 -1764.494848 0.0071 MDMin: 48 12:57:31 -1764.494858 0.0023 MDMin: 49 12:57:34 -1764.494876 0.0020 MDMin: 50 12:57:37 -1764.494898 0.0025 MDMin: 51 12:57:38 -1764.494922 0.0040 MDMin: 52 12:57:40 -1764.494943 0.0071 MDMin: 53 12:57:42 -1764.494949 0.0018 MDMin: 54 12:57:43 -1764.494959 0.0020 MDMin: 55 12:57:44 -1764.494972 0.0022 MDMin: 56 12:57:46 -1764.494989 0.0030 MDMin: 57 12:57:47 -1764.495001 0.0031 MDMin: 58 12:57:49 -1764.495009 0.0015 MDMin: 59 12:57:50 -1764.495015 0.0019 MDMin: 60 12:57:52 -1764.495024 0.0020 MDMin: 61 12:57:53 -1764.495032 0.0024 MDMin: 62 12:57:55 -1764.495038 0.0021 MDMin: 63 12:57:57 -1764.495043 0.0016 MDMin: 64 12:57:58 -1764.495047 0.0017 MDMin: 65 12:58:00 -1764.495054 0.0019 MDMin: 66 12:58:01 -1764.495059 0.0021 MDMin: 67 12:58:03 -1764.495066 0.0014 MDMin: 68 12:58:05 -1764.495069 0.0018 MDMin: 69 12:58:08 -1764.495074 0.0015 MDMin: 70 12:58:10 -1764.495077 0.0016 MDMin: 71 12:58:12 -1764.495082 0.0017 MDMin: 72 12:58:14 -1764.495086 0.0018 MDMin: 73 12:58:16 -1764.495090 0.0018 MDMin: 74 12:58:17 -1764.495094 0.0018 MDMin: 75 12:58:19 -1764.495097 0.0017 MDMin: 76 12:58:21 -1764.495101 0.0017 MDMin: 77 12:58:22 -1764.495103 0.0017 MDMin: 78 12:58:24 -1764.495107 0.0016 MDMin: 79 12:58:25 -1764.495109 0.0016 MDMin: 80 12:58:27 -1764.495113 0.0011 MDMin: 81 12:58:29 -1764.495114 0.0018 MDMin: 82 12:58:30 -1764.495119 0.0012 MDMin: 83 12:58:32 -1764.495121 0.0017 MDMin: 84 12:58:33 -1764.495124 0.0013 MDMin: 85 12:58:35 -1764.495126 0.0016 MDMin: 86 12:58:36 -1764.495128 0.0012 MDMin: 87 12:58:38 -1764.495129 0.0014 MDMin: 88 12:58:39 -1764.495131 0.0012 MDMin: 89 12:58:41 -1764.495132 0.0014 MDMin: 90 12:58:44 -1764.495134 0.0013 MDMin: 91 12:58:45 -1764.495135 0.0013 MDMin: 92 12:58:47 -1764.495136 0.0013 MDMin: 93 12:58:48 -1764.495137 0.0013 MDMin: 94 12:58:50 -1764.495139 0.0013 MDMin: 95 12:58:52 -1764.495140 0.0013 MDMin: 96 12:58:54 -1764.495141 0.0013 MDMin: 97 12:58:56 -1764.495142 0.0013 MDMin: 98 12:58:57 -1764.495143 0.0012 MDMin: 99 12:58:59 -1764.495144 0.0013 MDMin: 100 12:59:00 -1764.495145 0.0012 MDMin: 101 12:59:02 -1764.495145 0.0013 MDMin: 102 12:59:03 -1764.495146 0.0012 MDMin: 103 12:59:05 -1764.495147 0.0012 MDMin: 104 12:59:07 -1764.495148 0.0012 MDMin: 105 12:59:08 -1764.495149 0.0012 MDMin: 106 12:59:10 -1764.495149 0.0012 MDMin: 107 12:59:12 -1764.495150 0.0012 MDMin: 108 12:59:13 -1764.495151 0.0012 MDMin: 109 12:59:15 -1764.495152 0.0012 MDMin: 110 12:59:17 -1764.495152 0.0012 MDMin: 111 12:59:18 -1764.495153 0.0011 MDMin: 112 12:59:19 -1764.495154 0.0016 MDMin: 113 12:59:21 -1764.495155 0.0013 MDMin: 114 12:59:22 -1764.495157 0.0015 MDMin: 115 12:59:24 -1764.495157 0.0011 MDMin: 116 12:59:26 -1764.495157 0.0014 MDMin: 117 12:59:28 -1764.495158 0.0012 MDMin: 118 12:59:29 -1764.495159 0.0016 MDMin: 119 12:59:30 -1764.495160 0.0013 MDMin: 120 12:59:32 -1764.495161 0.0013 MDMin: 121 12:59:33 -1764.495162 0.0011 MDMin: 122 12:59:35 -1764.495162 0.0013 MDMin: 123 12:59:36 -1764.495163 0.0011 MDMin: 124 12:59:37 -1764.495163 0.0012 MDMin: 125 12:59:39 -1764.495164 0.0012 MDMin: 126 12:59:41 -1764.495164 0.0012 MDMin: 127 12:59:43 -1764.495165 0.0012 MDMin: 128 12:59:45 -1764.495165 0.0012 MDMin: 129 12:59:47 -1764.495166 0.0012 MDMin: 130 12:59:49 -1764.495166 0.0012 MDMin: 131 12:59:50 -1764.495167 0.0012 MDMin: 132 12:59:52 -1764.495167 0.0012 MDMin: 133 12:59:54 -1764.495168 0.0012 MDMin: 134 12:59:55 -1764.495168 0.0012 MDMin: 135 12:59:57 -1764.495169 0.0012 MDMin: 136 13:00:00 -1764.495169 0.0012 MDMin: 137 13:00:01 -1764.495169 0.0012 MDMin: 138 13:00:04 -1764.495170 0.0012 MDMin: 139 13:00:06 -1764.495170 0.0012 MDMin: 140 13:00:07 -1764.495171 0.0012 MDMin: 141 13:00:09 -1764.495171 0.0012 MDMin: 142 13:00:11 -1764.495171 0.0012 MDMin: 143 13:00:13 -1764.495172 0.0012 MDMin: 144 13:00:15 -1764.495172 0.0012 MDMin: 145 13:00:18 -1764.495173 0.0011 MDMin: 146 13:00:21 -1764.495173 0.0015 MDMin: 147 13:00:25 -1764.495174 0.0013 MDMin: 148 13:00:29 -1764.495175 0.0013 MDMin: 149 13:00:32 -1764.495175 0.0011 MDMin: 150 13:00:34 -1764.495176 0.0012 MDMin: 151 13:00:37 -1764.495176 0.0011 MDMin: 152 13:00:40 -1764.495177 0.0012 MDMin: 153 13:00:41 -1764.495177 0.0012 MDMin: 154 13:00:43 -1764.495177 0.0011 MDMin: 155 13:00:45 -1764.495178 0.0012 MDMin: 156 13:00:46 -1764.495178 0.0011 MDMin: 157 13:00:48 -1764.495178 0.0012 MDMin: 158 13:00:50 -1764.495179 0.0011 MDMin: 159 13:00:51 -1764.495179 0.0012 MDMin: 160 13:00:53 -1764.495179 0.0011 MDMin: 161 13:00:54 -1764.495180 0.0012 MDMin: 162 13:00:56 -1764.495180 0.0012 MDMin: 163 13:00:57 -1764.495180 0.0011 MDMin: 164 13:00:59 -1764.495181 0.0012 MDMin: 165 13:01:01 -1764.495181 0.0011 MDMin: 166 13:01:03 -1764.495181 0.0011 MDMin: 167 13:01:06 -1764.495182 0.0011 MDMin: 168 13:01:08 -1764.495182 0.0011 MDMin: 169 13:01:11 -1764.495182 0.0011 MDMin: 170 13:01:12 -1764.495183 0.0011 MDMin: 171 13:01:15 -1764.495183 0.0011 MDMin: 172 13:01:17 -1764.495183 0.0011 MDMin: 173 13:01:18 -1764.495184 0.0011 MDMin: 174 13:01:20 -1764.495184 0.0011 MDMin: 175 13:01:22 -1764.495184 0.0011 MDMin: 176 13:01:23 -1764.495185 0.0011 MDMin: 177 13:01:24 -1764.495185 0.0011 MDMin: 178 13:01:26 -1764.495185 0.0011 MDMin: 179 13:01:28 -1764.495186 0.0011 MDMin: 180 13:01:30 -1764.495186 0.0011 MDMin: 181 13:01:32 -1764.495186 0.0011 MDMin: 182 13:01:33 -1764.495186 0.0011 MDMin: 183 13:01:36 -1764.495187 0.0011 MDMin: 184 13:01:37 -1764.495187 0.0011 MDMin: 185 13:01:40 -1764.495187 0.0011 MDMin: 186 13:01:43 -1764.495188 0.0011 MDMin: 187 13:01:44 -1764.495188 0.0011 MDMin: 188 13:01:46 -1764.495188 0.0011 MDMin: 189 13:01:47 -1764.495189 0.0011 MDMin: 190 13:01:49 -1764.495189 0.0011 MDMin: 191 13:01:51 -1764.495189 0.0011 MDMin: 192 13:01:52 -1764.495189 0.0011 MDMin: 193 13:01:54 -1764.495190 0.0011 MDMin: 194 13:01:55 -1764.495190 0.0011 MDMin: 195 13:01:57 -1764.495190 0.0011 MDMin: 196 13:01:59 -1764.495190 0.0011 MDMin: 197 13:02:00 -1764.495191 0.0011 MDMin: 198 13:02:01 -1764.495191 0.0011 MDMin: 199 13:02:03 -1764.495191 0.0011 MDMin: 200 13:02:04 -1764.495192 0.0011 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1764.490357 Iterations: 15 Function evaluations: 30 Formation Energy: 1.1028931156133694 Migration Energy: 0.8667500134474722 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 13:02:21 -3052.459127 1.7490 MDMin: 1 13:02:23 -3052.675644 1.2394 MDMin: 2 13:02:25 -3052.937356 0.3429 MDMin: 3 13:02:28 -3053.011609 0.1363 MDMin: 4 13:02:30 -3053.026043 0.1089 MDMin: 5 13:02:34 -3053.033187 0.0617 MDMin: 6 13:02:36 -3053.038076 0.0616 MDMin: 7 13:02:41 -3053.041321 0.0594 MDMin: 8 13:02:45 -3053.043155 0.0512 MDMin: 9 13:02:48 -3053.044582 0.0375 MDMin: 10 13:02:52 -3053.045829 0.0332 MDMin: 11 13:02:55 -3053.046933 0.0407 MDMin: 12 13:02:58 -3053.047865 0.0411 MDMin: 13 13:03:01 -3053.048503 0.0394 MDMin: 14 13:03:04 -3053.049024 0.0341 MDMin: 15 13:03:06 -3053.049505 0.0230 MDMin: 16 13:03:08 -3053.049986 0.0281 MDMin: 17 13:03:10 -3053.050459 0.0256 MDMin: 18 13:03:12 -3053.050817 0.0258 MDMin: 19 13:03:14 -3053.051126 0.0174 MDMin: 20 13:03:16 -3053.051436 0.0178 MDMin: 21 13:03:19 -3053.051756 0.0181 MDMin: 22 13:03:20 -3053.052059 0.0220 MDMin: 23 13:03:23 -3053.052279 0.0168 MDMin: 24 13:03:25 -3053.052486 0.0139 MDMin: 25 13:03:27 -3053.052697 0.0117 MDMin: 26 13:03:28 -3053.052924 0.0160 MDMin: 27 13:03:30 -3053.053124 0.0155 MDMin: 28 13:03:33 -3053.053270 0.0132 MDMin: 29 13:03:34 -3053.053411 0.0082 MDMin: 30 13:03:36 -3053.053560 0.0100 MDMin: 31 13:03:37 -3053.053724 0.0106 MDMin: 32 13:03:39 -3053.053855 0.0136 MDMin: 33 13:03:43 -3053.053958 0.0078 MDMin: 34 13:03:47 -3053.054051 0.0071 MDMin: 35 13:03:48 -3053.054162 0.0064 MDMin: 36 13:03:50 -3053.054275 0.0099 MDMin: 37 13:03:52 -3053.054370 0.0091 MDMin: 38 13:03:54 -3053.054436 0.0064 MDMin: 39 13:03:57 -3053.054505 0.0045 MDMin: 40 13:04:01 -3053.054585 0.0052 MDMin: 41 13:04:05 -3053.054669 0.0062 MDMin: 42 13:04:07 -3053.054737 0.0063 MDMin: 43 13:04:08 -3053.054784 0.0036 MDMin: 44 13:04:11 -3053.054832 0.0035 MDMin: 45 13:04:14 -3053.054892 0.0032 MDMin: 46 13:04:17 -3053.054953 0.0042 MDMin: 47 13:04:21 -3053.055004 0.0049 MDMin: 48 13:04:24 -3053.055035 0.0038 MDMin: 49 13:04:28 -3053.055071 0.0026 MDMin: 50 13:04:31 -3053.055111 0.0034 MDMin: 51 13:04:34 -3053.055157 0.0040 MDMin: 52 13:04:37 -3053.055191 0.0053 MDMin: 53 13:04:40 -3053.055215 0.0039 MDMin: 54 13:04:44 -3053.055237 0.0036 MDMin: 55 13:04:46 -3053.055264 0.0046 MDMin: 56 13:04:48 -3053.055291 0.0059 MDMin: 57 13:04:50 -3053.055309 0.0046 MDMin: 58 13:04:52 -3053.055325 0.0029 MDMin: 59 13:04:54 -3053.055344 0.0029 MDMin: 60 13:04:57 -3053.055367 0.0036 MDMin: 61 13:05:01 -3053.055387 0.0051 MDMin: 62 13:05:03 -3053.055403 0.0036 MDMin: 63 13:05:05 -3053.055415 0.0024 MDMin: 64 13:05:07 -3053.055430 0.0021 MDMin: 65 13:05:09 -3053.055447 0.0029 MDMin: 66 13:05:11 -3053.055464 0.0033 MDMin: 67 13:05:15 -3053.055477 0.0028 MDMin: 68 13:05:19 -3053.055486 0.0017 MDMin: 69 13:05:22 -3053.055498 0.0019 MDMin: 70 13:05:26 -3053.055511 0.0022 MDMin: 71 13:05:29 -3053.055525 0.0024 MDMin: 72 13:05:31 -3053.055535 0.0020 MDMin: 73 13:05:33 -3053.055544 0.0013 MDMin: 74 13:05:35 -3053.055551 0.0019 MDMin: 75 13:05:37 -3053.055563 0.0020 MDMin: 76 13:05:39 -3053.055572 0.0022 MDMin: 77 13:05:41 -3053.055580 0.0019 MDMin: 78 13:05:43 -3053.055586 0.0017 MDMin: 79 13:05:44 -3053.055593 0.0018 MDMin: 80 13:05:46 -3053.055599 0.0021 MDMin: 81 13:05:47 -3053.055605 0.0021 MDMin: 82 13:05:49 -3053.055610 0.0016 MDMin: 83 13:05:50 -3053.055615 0.0016 MDMin: 84 13:05:52 -3053.055621 0.0017 MDMin: 85 13:05:53 -3053.055625 0.0018 MDMin: 86 13:05:55 -3053.055631 0.0018 MDMin: 87 13:05:56 -3053.055635 0.0017 MDMin: 88 13:05:58 -3053.055640 0.0017 MDMin: 89 13:06:00 -3053.055644 0.0017 MDMin: 90 13:06:01 -3053.055649 0.0018 MDMin: 91 13:06:03 -3053.055653 0.0019 MDMin: 92 13:06:04 -3053.055658 0.0011 MDMin: 93 13:06:06 -3053.055661 0.0018 MDMin: 94 13:06:08 -3053.055666 0.0012 MDMin: 95 13:06:09 -3053.055668 0.0016 MDMin: 96 13:06:11 -3053.055672 0.0012 MDMin: 97 13:06:13 -3053.055674 0.0016 MDMin: 98 13:06:14 -3053.055678 0.0012 MDMin: 99 13:06:16 -3053.055680 0.0016 MDMin: 100 13:06:18 -3053.055683 0.0012 MDMin: 101 13:06:20 -3053.055685 0.0016 MDMin: 102 13:06:21 -3053.055688 0.0015 MDMin: 103 13:06:23 -3053.055690 0.0015 MDMin: 104 13:06:24 -3053.055693 0.0015 MDMin: 105 13:06:26 -3053.055695 0.0016 MDMin: 106 13:06:27 -3053.055697 0.0016 MDMin: 107 13:06:29 -3053.055700 0.0016 MDMin: 108 13:06:32 -3053.055702 0.0016 MDMin: 109 13:06:34 -3053.055704 0.0016 MDMin: 110 13:06:35 -3053.055706 0.0016 MDMin: 111 13:06:37 -3053.055708 0.0015 MDMin: 112 13:06:39 -3053.055710 0.0015 MDMin: 113 13:06:41 -3053.055712 0.0015 MDMin: 114 13:06:42 -3053.055713 0.0015 MDMin: 115 13:06:44 -3053.055715 0.0014 MDMin: 116 13:06:46 -3053.055717 0.0014 MDMin: 117 13:06:47 -3053.055718 0.0014 MDMin: 118 13:06:49 -3053.055719 0.0014 MDMin: 119 13:06:51 -3053.055721 0.0014 MDMin: 120 13:06:52 -3053.055722 0.0013 MDMin: 121 13:06:54 -3053.055723 0.0013 MDMin: 122 13:06:56 -3053.055724 0.0013 MDMin: 123 13:06:57 -3053.055726 0.0013 MDMin: 124 13:06:59 -3053.055726 0.0013 MDMin: 125 13:07:00 -3053.055728 0.0013 MDMin: 126 13:07:02 -3053.055728 0.0013 MDMin: 127 13:07:05 -3053.055730 0.0013 MDMin: 128 13:07:07 -3053.055730 0.0013 MDMin: 129 13:07:08 -3053.055731 0.0013 MDMin: 130 13:07:10 -3053.055732 0.0013 MDMin: 131 13:07:12 -3053.055733 0.0013 MDMin: 132 13:07:15 -3053.055734 0.0013 MDMin: 133 13:07:19 -3053.055735 0.0013 MDMin: 134 13:07:22 -3053.055735 0.0012 MDMin: 135 13:07:25 -3053.055736 0.0012 MDMin: 136 13:07:29 -3053.055737 0.0012 MDMin: 137 13:07:33 -3053.055738 0.0012 MDMin: 138 13:07:35 -3053.055738 0.0012 MDMin: 139 13:07:38 -3053.055739 0.0012 MDMin: 140 13:07:42 -3053.055739 0.0012 MDMin: 141 13:07:45 -3053.055740 0.0010 MDMin: 142 13:07:47 -3053.055740 0.0017 MDMin: 143 13:07:48 -3053.055742 0.0013 MDMin: 144 13:07:49 -3053.055743 0.0017 MDMin: 145 13:07:51 -3053.055744 0.0012 MDMin: 146 13:07:53 -3053.055744 0.0015 MDMin: 147 13:07:56 -3053.055745 0.0012 MDMin: 148 13:07:58 -3053.055746 0.0015 MDMin: 149 13:08:02 -3053.055747 0.0012 MDMin: 150 13:08:05 -3053.055747 0.0015 MDMin: 151 13:08:07 -3053.055748 0.0012 MDMin: 152 13:08:10 -3053.055749 0.0015 MDMin: 153 13:08:13 -3053.055749 0.0012 MDMin: 154 13:08:15 -3053.055750 0.0015 MDMin: 155 13:08:16 -3053.055750 0.0012 MDMin: 156 13:08:18 -3053.055751 0.0014 MDMin: 157 13:08:19 -3053.055752 0.0012 MDMin: 158 13:08:20 -3053.055752 0.0014 MDMin: 159 13:08:22 -3053.055753 0.0012 MDMin: 160 13:08:23 -3053.055753 0.0014 MDMin: 161 13:08:24 -3053.055754 0.0012 MDMin: 162 13:08:26 -3053.055754 0.0014 MDMin: 163 13:08:27 -3053.055755 0.0012 MDMin: 164 13:08:28 -3053.055755 0.0014 MDMin: 165 13:08:31 -3053.055756 0.0012 MDMin: 166 13:08:33 -3053.055756 0.0014 MDMin: 167 13:08:34 -3053.055757 0.0012 MDMin: 168 13:08:35 -3053.055757 0.0014 MDMin: 169 13:08:37 -3053.055758 0.0012 MDMin: 170 13:08:38 -3053.055758 0.0014 MDMin: 171 13:08:39 -3053.055758 0.0012 MDMin: 172 13:08:41 -3053.055759 0.0014 MDMin: 173 13:08:42 -3053.055759 0.0012 MDMin: 174 13:08:43 -3053.055760 0.0014 MDMin: 175 13:08:44 -3053.055760 0.0012 MDMin: 176 13:08:46 -3053.055761 0.0014 MDMin: 177 13:08:48 -3053.055761 0.0012 MDMin: 178 13:08:50 -3053.055762 0.0014 MDMin: 179 13:08:51 -3053.055762 0.0012 MDMin: 180 13:08:52 -3053.055763 0.0014 MDMin: 181 13:08:53 -3053.055763 0.0012 MDMin: 182 13:08:55 -3053.055763 0.0014 MDMin: 183 13:08:56 -3053.055764 0.0012 MDMin: 184 13:08:57 -3053.055764 0.0014 MDMin: 185 13:09:00 -3053.055765 0.0012 MDMin: 186 13:09:01 -3053.055765 0.0014 MDMin: 187 13:09:03 -3053.055765 0.0012 MDMin: 188 13:09:04 -3053.055766 0.0014 MDMin: 189 13:09:05 -3053.055766 0.0012 MDMin: 190 13:09:07 -3053.055767 0.0014 MDMin: 191 13:09:08 -3053.055767 0.0012 MDMin: 192 13:09:10 -3053.055768 0.0014 MDMin: 193 13:09:12 -3053.055768 0.0012 MDMin: 194 13:09:13 -3053.055768 0.0014 MDMin: 195 13:09:15 -3053.055769 0.0012 MDMin: 196 13:09:18 -3053.055769 0.0014 MDMin: 197 13:09:19 -3053.055770 0.0012 MDMin: 198 13:09:21 -3053.055770 0.0014 MDMin: 199 13:09:22 -3053.055770 0.0012 MDMin: 200 13:09:23 -3053.055771 0.0014 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3053.050910 Iterations: 15 Function evaluations: 30 Formation Energy: 1.1027425853808381 Migration Energy: 0.866347997486173 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.86780690756882, 1.1032227001927595] [5, 0.8667500134474722, 1.1028931156133694] [6, 0.866347997486173, 1.1027425853808381] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.86780690756882, 0.8667500134474722] Fitting Results: (array([0.86564114, 0.13860907]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.8667500134474722, 0.866347997486173] Fitting Results: (array([0.86579578, 0.11927946]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.86780690756882, 0.8667500134474722, 0.866347997486173] Fitting Results: (array([0.86570915, 0.13369359]), array([1.29603894e-09]), 2, array([1.73212763, 0.00796621])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.1032227001927595, 1.1028931156133694] Fitting Results: (array([1.10254732, 0.04322421]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.1028931156133694, 1.1027425853808381] Fitting Results: (array([1.10253581, 0.04466282]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.1032227001927595, 1.1028931156133694, 1.1027425853808381] Fitting Results: (array([1.10254226, 0.04359004]), array([7.17889743e-12]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.8657957777591138, 8.662585018670566e-05] Vacancy Formation Energy: [1.1025358130834053, 6.4471438274704695e-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" 0.8657957777591138 "source-unit" "eV" "source-std-uncert-value" 8.662585018670566e-05 } "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" [ "fcc" ] } "host-a" { "source-value" 3.620000004768371 "source-unit" "angstrom" } "host-b" { "source-value" 3.620000004768371 "source-unit" "angstrom" } "host-c" { "source-value" 3.620000004768371 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cu" ] } } { "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" 1.1025358130834053 "source-unit" "eV" "source-std-uncert-value" 6.4471438274704695e-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" [ "fcc" ] } "host-a" { "source-value" 3.620000004768371 "source-unit" "angstrom" } "host-b" { "source-value" 3.620000004768371 "source-unit" "angstrom" } "host-c" { "source-value" 3.620000004768371 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" -14.160000000936266 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.620000004768371 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.620000004768371 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.620000004768371 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Cu" ] } } ]