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: Nb MEAM_LAMMPS_YangQi_2019_Nb__MO_360068930164_002 bcc [3.322380468249321] 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 15:50:15 -1738.772785 0.6540 MDMin: 1 15:50:15 -1738.836744 0.5481 MDMin: 2 15:50:15 -1738.961341 0.3276 MDMin: 3 15:50:15 -1739.054929 0.2129 MDMin: 4 15:50:16 -1739.089450 0.1061 MDMin: 5 15:50:16 -1739.094538 0.1024 MDMin: 6 15:50:17 -1739.095983 0.0735 MDMin: 7 15:50:18 -1739.098278 0.0416 MDMin: 8 15:50:18 -1739.100422 0.0352 MDMin: 9 15:50:18 -1739.102847 0.0566 MDMin: 10 15:50:18 -1739.104494 0.0697 MDMin: 11 15:50:18 -1739.105223 0.0297 MDMin: 12 15:50:19 -1739.106243 0.0302 MDMin: 13 15:50:19 -1739.107412 0.0289 MDMin: 14 15:50:19 -1739.108536 0.0481 MDMin: 15 15:50:20 -1739.108997 0.0263 MDMin: 16 15:50:21 -1739.109614 0.0269 MDMin: 17 15:50:22 -1739.110352 0.0260 MDMin: 18 15:50:23 -1739.111303 0.0258 MDMin: 19 15:50:24 -1739.111881 0.0251 MDMin: 20 15:50:24 -1739.112309 0.0228 MDMin: 21 15:50:25 -1739.112866 0.0245 MDMin: 22 15:50:26 -1739.113599 0.0233 MDMin: 23 15:50:27 -1739.114389 0.0257 MDMin: 24 15:50:27 -1739.114802 0.0212 MDMin: 25 15:50:28 -1739.115143 0.0216 MDMin: 26 15:50:29 -1739.115575 0.0212 MDMin: 27 15:50:29 -1739.116249 0.0214 MDMin: 28 15:50:30 -1739.116832 0.0223 MDMin: 29 15:50:31 -1739.117191 0.0185 MDMin: 30 15:50:32 -1739.117449 0.0195 MDMin: 31 15:50:32 -1739.117784 0.0190 MDMin: 32 15:50:33 -1739.118322 0.0194 MDMin: 33 15:50:34 -1739.118807 0.0190 MDMin: 34 15:50:35 -1739.119121 0.0164 MDMin: 35 15:50:35 -1739.119292 0.0175 MDMin: 36 15:50:36 -1739.119531 0.0171 MDMin: 37 15:50:37 -1739.119963 0.0177 MDMin: 38 15:50:38 -1739.120410 0.0181 MDMin: 39 15:50:39 -1739.120966 0.0189 MDMin: 40 15:50:39 -1739.121175 0.0148 MDMin: 41 15:50:40 -1739.121232 0.0140 MDMin: 42 15:50:40 -1739.121372 0.0157 MDMin: 43 15:50:41 -1739.121562 0.0142 MDMin: 44 15:50:42 -1739.121768 0.0150 MDMin: 45 15:50:43 -1739.121943 0.0139 MDMin: 46 15:50:44 -1739.122080 0.0139 MDMin: 47 15:50:45 -1739.122189 0.0136 MDMin: 48 15:50:46 -1739.122362 0.0138 MDMin: 49 15:50:47 -1739.122502 0.0135 MDMin: 50 15:50:47 -1739.122651 0.0120 MDMin: 51 15:50:48 -1739.122724 0.0135 MDMin: 52 15:50:49 -1739.122839 0.0124 MDMin: 53 15:50:50 -1739.122956 0.0132 MDMin: 54 15:50:51 -1739.123076 0.0123 MDMin: 55 15:50:52 -1739.123160 0.0123 MDMin: 56 15:50:53 -1739.123222 0.0120 MDMin: 57 15:50:54 -1739.123318 0.0123 MDMin: 58 15:50:54 -1739.123406 0.0120 MDMin: 59 15:50:55 -1739.123505 0.0118 MDMin: 60 15:50:56 -1739.123547 0.0114 MDMin: 61 15:50:57 -1739.123622 0.0117 MDMin: 62 15:50:58 -1739.123685 0.0116 MDMin: 63 15:51:00 -1739.123782 0.0115 MDMin: 64 15:51:01 -1739.123827 0.0109 MDMin: 65 15:51:02 -1739.123886 0.0110 MDMin: 66 15:51:02 -1739.123923 0.0110 MDMin: 67 15:51:02 -1739.124006 0.0111 MDMin: 68 15:51:03 -1739.124054 0.0108 MDMin: 69 15:51:04 -1739.124109 0.0097 MDMin: 70 15:51:04 -1739.124139 0.0110 MDMin: 71 15:51:05 -1739.124189 0.0102 MDMin: 72 15:51:05 -1739.124239 0.0108 MDMin: 73 15:51:06 -1739.124287 0.0100 MDMin: 74 15:51:07 -1739.124321 0.0101 MDMin: 75 15:51:07 -1739.124347 0.0099 MDMin: 76 15:51:09 -1739.124389 0.0102 MDMin: 77 15:51:10 -1739.124425 0.0100 MDMin: 78 15:51:11 -1739.124469 0.0098 MDMin: 79 15:51:12 -1739.124486 0.0094 MDMin: 80 15:51:13 -1739.124517 0.0097 MDMin: 81 15:51:14 -1739.124540 0.0097 MDMin: 82 15:51:15 -1739.124580 0.0097 MDMin: 83 15:51:16 -1739.124601 0.0093 MDMin: 84 15:51:17 -1739.124629 0.0091 MDMin: 85 15:51:18 -1739.124639 0.0092 MDMin: 86 15:51:19 -1739.124670 0.0093 MDMin: 87 15:51:21 -1739.124686 0.0093 MDMin: 88 15:51:22 -1739.124717 0.0089 MDMin: 89 15:51:23 -1739.124722 0.0087 MDMin: 90 15:51:23 -1739.124744 0.0088 MDMin: 91 15:51:24 -1739.124751 0.0088 MDMin: 92 15:51:25 -1739.124775 0.0087 MDMin: 93 15:51:26 -1739.124779 0.0084 MDMin: 94 15:51:27 -1739.124796 0.0085 MDMin: 95 15:51:27 -1739.124799 0.0085 MDMin: 96 15:51:28 -1739.124818 0.0086 MDMin: 97 15:51:28 -1739.124822 0.0084 MDMin: 98 15:51:30 -1739.124840 0.0082 MDMin: 99 15:51:31 -1739.124839 0.0082 MDMin: 100 15:51:32 -1739.124855 0.0083 MDMin: 101 15:51:33 -1739.124856 0.0083 MDMin: 102 15:51:34 -1739.124873 0.0082 MDMin: 103 15:51:35 -1739.124873 0.0080 MDMin: 104 15:51:36 -1739.124886 0.0080 MDMin: 105 15:51:38 -1739.124885 0.0081 MDMin: 106 15:51:39 -1739.124899 0.0080 MDMin: 107 15:51:39 -1739.124898 0.0080 MDMin: 108 15:51:40 -1739.124911 0.0079 MDMin: 109 15:51:42 -1739.124909 0.0078 MDMin: 110 15:51:42 -1739.124920 0.0078 MDMin: 111 15:51:43 -1739.124918 0.0078 MDMin: 112 15:51:45 -1739.124928 0.0078 MDMin: 113 15:51:46 -1739.124926 0.0077 MDMin: 114 15:51:47 -1739.124936 0.0077 MDMin: 115 15:51:49 -1739.124933 0.0076 MDMin: 116 15:51:49 -1739.124941 0.0076 MDMin: 117 15:51:50 -1739.124939 0.0076 MDMin: 118 15:51:51 -1739.124947 0.0075 MDMin: 119 15:51:53 -1739.124944 0.0075 MDMin: 120 15:51:53 -1739.124951 0.0075 MDMin: 121 15:51:54 -1739.124948 0.0074 MDMin: 122 15:51:54 -1739.124954 0.0074 MDMin: 123 15:51:56 -1739.124951 0.0074 MDMin: 124 15:51:57 -1739.124957 0.0074 MDMin: 125 15:51:58 -1739.124953 0.0073 MDMin: 126 15:51:59 -1739.124958 0.0073 MDMin: 127 15:52:00 -1739.124955 0.0073 MDMin: 128 15:52:01 -1739.124960 0.0072 MDMin: 129 15:52:02 -1739.124956 0.0072 MDMin: 130 15:52:03 -1739.124960 0.0072 MDMin: 131 15:52:03 -1739.124957 0.0072 MDMin: 132 15:52:04 -1739.124960 0.0071 MDMin: 133 15:52:05 -1739.124957 0.0071 MDMin: 134 15:52:05 -1739.124960 0.0071 MDMin: 135 15:52:06 -1739.124957 0.0070 MDMin: 136 15:52:07 -1739.124959 0.0070 MDMin: 137 15:52:08 -1739.124956 0.0070 MDMin: 138 15:52:09 -1739.124958 0.0070 MDMin: 139 15:52:10 -1739.124955 0.0069 MDMin: 140 15:52:11 -1739.124957 0.0069 MDMin: 141 15:52:12 -1739.124954 0.0069 MDMin: 142 15:52:13 -1739.124955 0.0068 MDMin: 143 15:52:13 -1739.124953 0.0068 MDMin: 144 15:52:14 -1739.124954 0.0068 MDMin: 145 15:52:15 -1739.124951 0.0068 MDMin: 146 15:52:16 -1739.124952 0.0067 MDMin: 147 15:52:16 -1739.124949 0.0067 MDMin: 148 15:52:17 -1739.124950 0.0067 MDMin: 149 15:52:17 -1739.124947 0.0067 MDMin: 150 15:52:18 -1739.124947 0.0067 MDMin: 151 15:52:18 -1739.124945 0.0066 MDMin: 152 15:52:19 -1739.124945 0.0066 MDMin: 153 15:52:20 -1739.124943 0.0066 MDMin: 154 15:52:20 -1739.124943 0.0066 MDMin: 155 15:52:21 -1739.124941 0.0066 MDMin: 156 15:52:22 -1739.124940 0.0065 MDMin: 157 15:52:22 -1739.124939 0.0065 MDMin: 158 15:52:23 -1739.124938 0.0065 MDMin: 159 15:52:24 -1739.124937 0.0065 MDMin: 160 15:52:25 -1739.124936 0.0065 MDMin: 161 15:52:25 -1739.124934 0.0065 MDMin: 162 15:52:26 -1739.124933 0.0065 MDMin: 163 15:52:27 -1739.124932 0.0064 MDMin: 164 15:52:28 -1739.124931 0.0064 MDMin: 165 15:52:28 -1739.124930 0.0064 MDMin: 166 15:52:29 -1739.124928 0.0064 MDMin: 167 15:52:30 -1739.124927 0.0064 MDMin: 168 15:52:30 -1739.124926 0.0064 MDMin: 169 15:52:31 -1739.124925 0.0064 MDMin: 170 15:52:32 -1739.124923 0.0064 MDMin: 171 15:52:33 -1739.124923 0.0064 MDMin: 172 15:52:33 -1739.124921 0.0063 MDMin: 173 15:52:35 -1739.124920 0.0063 MDMin: 174 15:52:35 -1739.124918 0.0063 MDMin: 175 15:52:37 -1739.124918 0.0063 MDMin: 176 15:52:37 -1739.124916 0.0063 MDMin: 177 15:52:38 -1739.124916 0.0063 MDMin: 178 15:52:39 -1739.124913 0.0063 MDMin: 179 15:52:40 -1739.124913 0.0063 MDMin: 180 15:52:41 -1739.124911 0.0063 MDMin: 181 15:52:41 -1739.124911 0.0063 MDMin: 182 15:52:42 -1739.124908 0.0062 MDMin: 183 15:52:42 -1739.124909 0.0058 MDMin: 184 15:52:43 -1739.124901 0.0071 MDMin: 185 15:52:44 -1739.124902 0.0067 MDMin: 186 15:52:46 -1739.124902 0.0063 MDMin: 187 15:52:47 -1739.124902 0.0059 MDMin: 188 15:52:47 -1739.124899 0.0065 MDMin: 189 15:52:47 -1739.124900 0.0060 MDMin: 190 15:52:48 -1739.124893 0.0069 MDMin: 191 15:52:48 -1739.124894 0.0066 MDMin: 192 15:52:48 -1739.124894 0.0062 MDMin: 193 15:52:48 -1739.124894 0.0059 MDMin: 194 15:52:49 -1739.124891 0.0064 MDMin: 195 15:52:49 -1739.124891 0.0060 MDMin: 196 15:52:50 -1739.124889 0.0063 MDMin: 197 15:52:51 -1739.124889 0.0058 MDMin: 198 15:52:52 -1739.124882 0.0069 MDMin: 199 15:52:53 -1739.124883 0.0066 MDMin: 200 15:52:54 -1739.124883 0.0062 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1739.119003 Iterations: 15 Function evaluations: 30 Formation Energy: 2.0988832283733245 Migration Energy: 1.110167173757418 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 15:52:58 -3012.286509 0.6547 MDMin: 1 15:52:59 -3012.350674 0.5486 MDMin: 2 15:53:00 -3012.476007 0.3281 MDMin: 3 15:53:01 -3012.569973 0.2137 MDMin: 4 15:53:02 -3012.604459 0.1068 MDMin: 5 15:53:03 -3012.609557 0.1033 MDMin: 6 15:53:04 -3012.610693 0.0738 MDMin: 7 15:53:05 -3012.612647 0.0415 MDMin: 8 15:53:06 -3012.614639 0.0350 MDMin: 9 15:53:07 -3012.616634 0.0547 MDMin: 10 15:53:09 -3012.618133 0.0626 MDMin: 11 15:53:09 -3012.618671 0.0297 MDMin: 12 15:53:10 -3012.619533 0.0273 MDMin: 13 15:53:11 -3012.620669 0.0274 MDMin: 14 15:53:12 -3012.621646 0.0395 MDMin: 15 15:53:14 -3012.622151 0.0236 MDMin: 16 15:53:14 -3012.622603 0.0244 MDMin: 17 15:53:16 -3012.623192 0.0234 MDMin: 18 15:53:17 -3012.624004 0.0233 MDMin: 19 15:53:18 -3012.624594 0.0268 MDMin: 20 15:53:18 -3012.624957 0.0203 MDMin: 21 15:53:19 -3012.625399 0.0216 MDMin: 22 15:53:20 -3012.625973 0.0206 MDMin: 23 15:53:21 -3012.626651 0.0206 MDMin: 24 15:53:21 -3012.627047 0.0189 MDMin: 25 15:53:22 -3012.627332 0.0175 MDMin: 26 15:53:23 -3012.627711 0.0195 MDMin: 27 15:53:23 -3012.628256 0.0185 MDMin: 28 15:53:24 -3012.628853 0.0188 MDMin: 29 15:53:25 -3012.629190 0.0165 MDMin: 30 15:53:26 -3012.629386 0.0168 MDMin: 31 15:53:27 -3012.629681 0.0168 MDMin: 32 15:53:28 -3012.630182 0.0172 MDMin: 33 15:53:29 -3012.630725 0.0176 MDMin: 34 15:53:31 -3012.631311 0.0293 MDMin: 35 15:53:32 -3012.631465 0.0132 MDMin: 36 15:53:33 -3012.631670 0.0156 MDMin: 37 15:53:34 -3012.631966 0.0146 MDMin: 38 15:53:36 -3012.632358 0.0155 MDMin: 39 15:53:37 -3012.632661 0.0150 MDMin: 40 15:53:38 -3012.632794 0.0129 MDMin: 41 15:53:39 -3012.632982 0.0139 MDMin: 42 15:53:40 -3012.633240 0.0138 MDMin: 43 15:53:41 -3012.633574 0.0144 MDMin: 44 15:53:42 -3012.633792 0.0130 MDMin: 45 15:53:43 -3012.633872 0.0118 MDMin: 46 15:53:45 -3012.634029 0.0130 MDMin: 47 15:53:46 -3012.634248 0.0128 MDMin: 48 15:53:47 -3012.634488 0.0130 MDMin: 49 15:53:49 -3012.634615 0.0111 MDMin: 50 15:53:50 -3012.634690 0.0116 MDMin: 51 15:53:51 -3012.634808 0.0116 MDMin: 52 15:53:52 -3012.635002 0.0123 MDMin: 53 15:53:53 -3012.635211 0.0127 MDMin: 54 15:53:54 -3012.635405 0.0116 MDMin: 55 15:53:55 -3012.635444 0.0100 MDMin: 56 15:53:56 -3012.635548 0.0115 MDMin: 57 15:53:57 -3012.635687 0.0111 MDMin: 58 15:53:58 -3012.635825 0.0111 MDMin: 59 15:53:59 -3012.635897 0.0099 MDMin: 60 15:54:00 -3012.635961 0.0106 MDMin: 61 15:54:02 -3012.636053 0.0103 MDMin: 62 15:54:03 -3012.636171 0.0109 MDMin: 63 15:54:03 -3012.636273 0.0102 MDMin: 64 15:54:05 -3012.636340 0.0097 MDMin: 65 15:54:05 -3012.636387 0.0100 MDMin: 66 15:54:06 -3012.636482 0.0101 MDMin: 67 15:54:07 -3012.636565 0.0103 MDMin: 68 15:54:08 -3012.636661 0.0098 MDMin: 69 15:54:09 -3012.636694 0.0093 MDMin: 70 15:54:11 -3012.636757 0.0097 MDMin: 71 15:54:12 -3012.636820 0.0098 MDMin: 72 15:54:13 -3012.636912 0.0099 MDMin: 73 15:54:15 -3012.636966 0.0093 MDMin: 74 15:54:16 -3012.637010 0.0084 MDMin: 75 15:54:17 -3012.637045 0.0098 MDMin: 76 15:54:18 -3012.637117 0.0093 MDMin: 77 15:54:19 -3012.637179 0.0098 MDMin: 78 15:54:21 -3012.637233 0.0086 MDMin: 79 15:54:21 -3012.637251 0.0090 MDMin: 80 15:54:23 -3012.637291 0.0089 MDMin: 81 15:54:24 -3012.637340 0.0094 MDMin: 82 15:54:24 -3012.637401 0.0093 MDMin: 83 15:54:25 -3012.637444 0.0085 MDMin: 84 15:54:27 -3012.637460 0.0084 MDMin: 85 15:54:28 -3012.637488 0.0089 MDMin: 86 15:54:29 -3012.637532 0.0091 MDMin: 87 15:54:30 -3012.637586 0.0096 MDMin: 88 15:54:31 -3012.637642 0.0097 MDMin: 89 15:54:31 -3012.637677 0.0081 MDMin: 90 15:54:33 -3012.637687 0.0083 MDMin: 91 15:54:34 -3012.637710 0.0085 MDMin: 92 15:54:35 -3012.637742 0.0089 MDMin: 93 15:54:36 -3012.637782 0.0093 MDMin: 94 15:54:37 -3012.637825 0.0095 MDMin: 95 15:54:38 -3012.637857 0.0078 MDMin: 96 15:54:39 -3012.637863 0.0080 MDMin: 97 15:54:40 -3012.637879 0.0082 MDMin: 98 15:54:41 -3012.637901 0.0085 MDMin: 99 15:54:42 -3012.637928 0.0086 MDMin: 100 15:54:43 -3012.637953 0.0080 MDMin: 101 15:54:44 -3012.637963 0.0075 MDMin: 102 15:54:44 -3012.637970 0.0081 MDMin: 103 15:54:45 -3012.637990 0.0082 MDMin: 104 15:54:46 -3012.638007 0.0086 MDMin: 105 15:54:47 -3012.638033 0.0085 MDMin: 106 15:54:48 -3012.638049 0.0076 MDMin: 107 15:54:49 -3012.638058 0.0075 MDMin: 108 15:54:50 -3012.638063 0.0078 MDMin: 109 15:54:52 -3012.638077 0.0080 MDMin: 110 15:54:52 -3012.638088 0.0080 MDMin: 111 15:54:54 -3012.638103 0.0073 MDMin: 112 15:54:54 -3012.638104 0.0073 MDMin: 113 15:54:55 -3012.638112 0.0076 MDMin: 114 15:54:55 -3012.638118 0.0078 MDMin: 115 15:54:56 -3012.638130 0.0078 MDMin: 116 15:54:57 -3012.638138 0.0075 MDMin: 117 15:54:58 -3012.638147 0.0071 MDMin: 118 15:54:59 -3012.638146 0.0074 MDMin: 119 15:55:01 -3012.638156 0.0075 MDMin: 120 15:55:02 -3012.638158 0.0076 MDMin: 121 15:55:02 -3012.638169 0.0073 MDMin: 122 15:55:03 -3012.638170 0.0071 MDMin: 123 15:55:04 -3012.638178 0.0072 MDMin: 124 15:55:05 -3012.638177 0.0073 MDMin: 125 15:55:06 -3012.638186 0.0073 MDMin: 126 15:55:07 -3012.638186 0.0073 MDMin: 127 15:55:08 -3012.638194 0.0071 MDMin: 128 15:55:10 -3012.638193 0.0071 MDMin: 129 15:55:11 -3012.638200 0.0071 MDMin: 130 15:55:12 -3012.638198 0.0072 MDMin: 131 15:55:13 -3012.638206 0.0071 MDMin: 132 15:55:14 -3012.638204 0.0071 MDMin: 133 15:55:14 -3012.638211 0.0070 MDMin: 134 15:55:15 -3012.638209 0.0070 MDMin: 135 15:55:16 -3012.638215 0.0070 MDMin: 136 15:55:17 -3012.638212 0.0070 MDMin: 137 15:55:18 -3012.638219 0.0070 MDMin: 138 15:55:20 -3012.638216 0.0070 MDMin: 139 15:55:21 -3012.638222 0.0069 MDMin: 140 15:55:21 -3012.638218 0.0069 MDMin: 141 15:55:22 -3012.638225 0.0069 MDMin: 142 15:55:22 -3012.638220 0.0069 MDMin: 143 15:55:23 -3012.638226 0.0057 MDMin: 144 15:55:24 -3012.638218 0.0078 MDMin: 145 15:55:25 -3012.638226 0.0065 MDMin: 146 15:55:26 -3012.638224 0.0070 MDMin: 147 15:55:27 -3012.638228 0.0061 MDMin: 148 15:55:28 -3012.638221 0.0073 MDMin: 149 15:55:29 -3012.638228 0.0061 MDMin: 150 15:55:30 -3012.638220 0.0074 MDMin: 151 15:55:31 -3012.638226 0.0062 MDMin: 152 15:55:32 -3012.638224 0.0071 MDMin: 153 15:55:33 -3012.638227 0.0062 MDMin: 154 15:55:34 -3012.638224 0.0069 MDMin: 155 15:55:35 -3012.638225 0.0064 MDMin: 156 15:55:36 -3012.638223 0.0069 MDMin: 157 15:55:37 -3012.638224 0.0065 MDMin: 158 15:55:38 -3012.638222 0.0068 MDMin: 159 15:55:39 -3012.638223 0.0065 MDMin: 160 15:55:40 -3012.638221 0.0067 MDMin: 161 15:55:41 -3012.638221 0.0065 MDMin: 162 15:55:43 -3012.638220 0.0067 MDMin: 163 15:55:44 -3012.638219 0.0065 MDMin: 164 15:55:44 -3012.638218 0.0066 MDMin: 165 15:55:45 -3012.638217 0.0065 MDMin: 166 15:55:46 -3012.638217 0.0065 MDMin: 167 15:55:47 -3012.638215 0.0064 MDMin: 168 15:55:48 -3012.638215 0.0065 MDMin: 169 15:55:49 -3012.638213 0.0064 MDMin: 170 15:55:49 -3012.638213 0.0065 MDMin: 171 15:55:50 -3012.638210 0.0064 MDMin: 172 15:55:51 -3012.638211 0.0064 MDMin: 173 15:55:52 -3012.638208 0.0064 MDMin: 174 15:55:53 -3012.638209 0.0064 MDMin: 175 15:55:54 -3012.638205 0.0063 MDMin: 176 15:55:55 -3012.638206 0.0063 MDMin: 177 15:55:56 -3012.638203 0.0063 MDMin: 178 15:55:57 -3012.638204 0.0063 MDMin: 179 15:55:58 -3012.638200 0.0063 MDMin: 180 15:55:59 -3012.638202 0.0063 MDMin: 181 15:56:00 -3012.638198 0.0063 MDMin: 182 15:56:01 -3012.638199 0.0055 MDMin: 183 15:56:02 -3012.638190 0.0072 MDMin: 184 15:56:03 -3012.638193 0.0063 MDMin: 185 15:56:04 -3012.638189 0.0068 MDMin: 186 15:56:05 -3012.638191 0.0059 MDMin: 187 15:56:06 -3012.638185 0.0069 MDMin: 188 15:56:07 -3012.638187 0.0061 MDMin: 189 15:56:08 -3012.638182 0.0067 MDMin: 190 15:56:08 -3012.638184 0.0060 MDMin: 191 15:56:09 -3012.638179 0.0068 MDMin: 192 15:56:11 -3012.638181 0.0061 MDMin: 193 15:56:12 -3012.638175 0.0067 MDMin: 194 15:56:13 -3012.638176 0.0060 MDMin: 195 15:56:14 -3012.638173 0.0067 MDMin: 196 15:56:15 -3012.638174 0.0061 MDMin: 197 15:56:15 -3012.638168 0.0066 MDMin: 198 15:56:17 -3012.638169 0.0060 MDMin: 199 15:56:18 -3012.638167 0.0066 MDMin: 200 15:56:20 -3012.638168 0.0060 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3012.632302 Iterations: 15 Function evaluations: 30 Formation Energy: 2.0971697628019683 Migration Energy: 1.107440565662273 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 15:56:23 -4789.603194 0.6551 MDMin: 1 15:56:24 -4789.667453 0.5488 MDMin: 2 15:56:25 -4789.792965 0.3284 MDMin: 3 15:56:27 -4789.887003 0.2139 MDMin: 4 15:56:28 -4789.921639 0.1069 MDMin: 5 15:56:29 -4789.926848 0.1067 MDMin: 6 15:56:31 -4789.927843 0.0761 MDMin: 7 15:56:32 -4789.929658 0.0413 MDMin: 8 15:56:33 -4789.931547 0.0345 MDMin: 9 15:56:34 -4789.933407 0.0553 MDMin: 10 15:56:35 -4789.934732 0.0580 MDMin: 11 15:56:36 -4789.935214 0.0291 MDMin: 12 15:56:37 -4789.936010 0.0267 MDMin: 13 15:56:38 -4789.937053 0.0267 MDMin: 14 15:56:39 -4789.937969 0.0329 MDMin: 15 15:56:40 -4789.938450 0.0227 MDMin: 16 15:56:41 -4789.938841 0.0235 MDMin: 17 15:56:42 -4789.939362 0.0224 MDMin: 18 15:56:44 -4789.940089 0.0224 MDMin: 19 15:56:45 -4789.940640 0.0255 MDMin: 20 15:56:47 -4789.940961 0.0194 MDMin: 21 15:56:48 -4789.941337 0.0205 MDMin: 22 15:56:49 -4789.941827 0.0195 MDMin: 23 15:56:51 -4789.942419 0.0195 MDMin: 24 15:56:52 -4789.942780 0.0178 MDMin: 25 15:56:53 -4789.943026 0.0165 MDMin: 26 15:56:54 -4789.943352 0.0183 MDMin: 27 15:56:55 -4789.943824 0.0173 MDMin: 28 15:56:56 -4789.944348 0.0176 MDMin: 29 15:56:56 -4789.944650 0.0155 MDMin: 30 15:56:57 -4789.944819 0.0156 MDMin: 31 15:56:58 -4789.945075 0.0157 MDMin: 32 15:56:59 -4789.945514 0.0161 MDMin: 33 15:57:00 -4789.945997 0.0166 MDMin: 34 15:57:01 -4789.946563 0.0208 MDMin: 35 15:57:02 -4789.946762 0.0124 MDMin: 36 15:57:03 -4789.946856 0.0140 MDMin: 37 15:57:05 -4789.947032 0.0133 MDMin: 38 15:57:05 -4789.947339 0.0141 MDMin: 39 15:57:06 -4789.947641 0.0140 MDMin: 40 15:57:07 -4789.947898 0.0109 MDMin: 41 15:57:08 -4789.947991 0.0130 MDMin: 42 15:57:09 -4789.948156 0.0121 MDMin: 43 15:57:10 -4789.948423 0.0132 MDMin: 44 15:57:11 -4789.948733 0.0138 MDMin: 45 15:57:12 -4789.949118 0.0152 MDMin: 46 15:57:13 -4789.949334 0.0203 MDMin: 47 15:57:14 -4789.949377 0.0112 MDMin: 48 15:57:15 -4789.949499 0.0116 MDMin: 49 15:57:16 -4789.949580 0.0100 MDMin: 50 15:57:16 -4789.949687 0.0115 MDMin: 51 15:57:17 -4789.949867 0.0112 MDMin: 52 15:57:18 -4789.950071 0.0120 MDMin: 53 15:57:19 -4789.950225 0.0104 MDMin: 54 15:57:20 -4789.950281 0.0096 MDMin: 55 15:57:21 -4789.950372 0.0106 MDMin: 56 15:57:23 -4789.950539 0.0108 MDMin: 57 15:57:24 -4789.950702 0.0114 MDMin: 58 15:57:25 -4789.950847 0.0085 MDMin: 59 15:57:26 -4789.950885 0.0102 MDMin: 60 15:57:28 -4789.950968 0.0096 MDMin: 61 15:57:29 -4789.951099 0.0105 MDMin: 62 15:57:30 -4789.951233 0.0106 MDMin: 63 15:57:31 -4789.951334 0.0083 MDMin: 64 15:57:32 -4789.951368 0.0095 MDMin: 65 15:57:33 -4789.951440 0.0092 MDMin: 66 15:57:34 -4789.951550 0.0101 MDMin: 67 15:57:36 -4789.951686 0.0109 MDMin: 68 15:57:37 -4789.951851 0.0124 MDMin: 69 15:57:38 -4789.951995 0.0136 MDMin: 70 15:57:40 -4789.952083 0.0094 MDMin: 71 15:57:41 -4789.952117 0.0084 MDMin: 72 15:57:42 -4789.952166 0.0091 MDMin: 73 15:57:43 -4789.952244 0.0092 MDMin: 74 15:57:44 -4789.952332 0.0098 MDMin: 75 15:57:45 -4789.952402 0.0085 MDMin: 76 15:57:47 -4789.952431 0.0081 MDMin: 77 15:57:48 -4789.952469 0.0087 MDMin: 78 15:57:49 -4789.952538 0.0088 MDMin: 79 15:57:50 -4789.952603 0.0092 MDMin: 80 15:57:51 -4789.952663 0.0073 MDMin: 81 15:57:52 -4789.952679 0.0085 MDMin: 82 15:57:53 -4789.952718 0.0081 MDMin: 83 15:57:54 -4789.952769 0.0089 MDMin: 84 15:57:55 -4789.952837 0.0093 MDMin: 85 15:57:56 -4789.952903 0.0093 MDMin: 86 15:57:57 -4789.952942 0.0074 MDMin: 87 15:57:58 -4789.952958 0.0082 MDMin: 88 15:57:59 -4789.952995 0.0080 MDMin: 89 15:58:00 -4789.953033 0.0085 MDMin: 90 15:58:01 -4789.953079 0.0081 MDMin: 91 15:58:02 -4789.953102 0.0075 MDMin: 92 15:58:02 -4789.953120 0.0078 MDMin: 93 15:58:03 -4789.953147 0.0079 MDMin: 94 15:58:04 -4789.953181 0.0081 MDMin: 95 15:58:05 -4789.953216 0.0079 MDMin: 96 15:58:06 -4789.953237 0.0074 MDMin: 97 15:58:07 -4789.953253 0.0077 MDMin: 98 15:58:08 -4789.953278 0.0078 MDMin: 99 15:58:09 -4789.953305 0.0080 MDMin: 100 15:58:11 -4789.953333 0.0076 MDMin: 101 15:58:11 -4789.953350 0.0073 MDMin: 102 15:58:12 -4789.953365 0.0076 MDMin: 103 15:58:13 -4789.953386 0.0077 MDMin: 104 15:58:14 -4789.953410 0.0078 MDMin: 105 15:58:15 -4789.953432 0.0074 MDMin: 106 15:58:16 -4789.953446 0.0073 MDMin: 107 15:58:16 -4789.953460 0.0075 MDMin: 108 15:58:17 -4789.953479 0.0076 MDMin: 109 15:58:18 -4789.953499 0.0076 MDMin: 110 15:58:19 -4789.953517 0.0073 MDMin: 111 15:58:20 -4789.953529 0.0072 MDMin: 112 15:58:20 -4789.953542 0.0074 MDMin: 113 15:58:21 -4789.953557 0.0075 MDMin: 114 15:58:22 -4789.953575 0.0075 MDMin: 115 15:58:23 -4789.953589 0.0072 MDMin: 116 15:58:24 -4789.953600 0.0071 MDMin: 117 15:58:25 -4789.953610 0.0073 MDMin: 118 15:58:26 -4789.953624 0.0074 MDMin: 119 15:58:26 -4789.953638 0.0073 MDMin: 120 15:58:27 -4789.953651 0.0071 MDMin: 121 15:58:28 -4789.953659 0.0071 MDMin: 122 15:58:29 -4789.953669 0.0072 MDMin: 123 15:58:29 -4789.953679 0.0073 MDMin: 124 15:58:30 -4789.953692 0.0072 MDMin: 125 15:58:31 -4789.953701 0.0070 MDMin: 126 15:58:32 -4789.953710 0.0070 MDMin: 127 15:58:33 -4789.953717 0.0071 MDMin: 128 15:58:34 -4789.953728 0.0072 MDMin: 129 15:58:35 -4789.953736 0.0071 MDMin: 130 15:58:36 -4789.953746 0.0070 MDMin: 131 15:58:37 -4789.953751 0.0070 MDMin: 132 15:58:38 -4789.953760 0.0070 MDMin: 133 15:58:39 -4789.953765 0.0071 MDMin: 134 15:58:40 -4789.953775 0.0070 MDMin: 135 15:58:41 -4789.953780 0.0069 MDMin: 136 15:58:42 -4789.953788 0.0069 MDMin: 137 15:58:43 -4789.953792 0.0069 MDMin: 138 15:58:43 -4789.953800 0.0070 MDMin: 139 15:58:44 -4789.953804 0.0069 MDMin: 140 15:58:45 -4789.953812 0.0069 MDMin: 141 15:58:46 -4789.953815 0.0068 MDMin: 142 15:58:46 -4789.953822 0.0069 MDMin: 143 15:58:47 -4789.953824 0.0069 MDMin: 144 15:58:47 -4789.953833 0.0069 MDMin: 145 15:58:48 -4789.953834 0.0068 MDMin: 146 15:58:49 -4789.953842 0.0068 MDMin: 147 15:58:50 -4789.953842 0.0068 MDMin: 148 15:58:51 -4789.953850 0.0068 MDMin: 149 15:58:52 -4789.953850 0.0068 MDMin: 150 15:58:53 -4789.953858 0.0068 MDMin: 151 15:58:53 -4789.953857 0.0067 MDMin: 152 15:58:54 -4789.953865 0.0067 MDMin: 153 15:58:55 -4789.953864 0.0067 MDMin: 154 15:58:56 -4789.953871 0.0067 MDMin: 155 15:58:57 -4789.953870 0.0067 MDMin: 156 15:58:58 -4789.953877 0.0067 MDMin: 157 15:58:59 -4789.953875 0.0067 MDMin: 158 15:59:00 -4789.953882 0.0067 MDMin: 159 15:59:00 -4789.953880 0.0067 MDMin: 160 15:59:01 -4789.953887 0.0067 MDMin: 161 15:59:02 -4789.953884 0.0066 MDMin: 162 15:59:03 -4789.953891 0.0066 MDMin: 163 15:59:04 -4789.953888 0.0066 MDMin: 164 15:59:04 -4789.953894 0.0055 MDMin: 165 15:59:05 -4789.953888 0.0075 MDMin: 166 15:59:05 -4789.953896 0.0062 MDMin: 167 15:59:06 -4789.953895 0.0067 MDMin: 168 15:59:06 -4789.953900 0.0062 MDMin: 169 15:59:07 -4789.953896 0.0066 MDMin: 170 15:59:08 -4789.953901 0.0065 MDMin: 171 15:59:09 -4789.953898 0.0067 MDMin: 172 15:59:10 -4789.953904 0.0065 MDMin: 173 15:59:11 -4789.953900 0.0066 MDMin: 174 15:59:12 -4789.953905 0.0054 MDMin: 175 15:59:13 -4789.953898 0.0073 MDMin: 176 15:59:14 -4789.953905 0.0061 MDMin: 177 15:59:15 -4789.953903 0.0067 MDMin: 178 15:59:15 -4789.953907 0.0057 MDMin: 179 15:59:16 -4789.953902 0.0070 MDMin: 180 15:59:17 -4789.953907 0.0058 MDMin: 181 15:59:17 -4789.953901 0.0070 MDMin: 182 15:59:17 -4789.953906 0.0059 MDMin: 183 15:59:18 -4789.953904 0.0068 MDMin: 184 15:59:18 -4789.953907 0.0059 MDMin: 185 15:59:19 -4789.953904 0.0066 MDMin: 186 15:59:20 -4789.953906 0.0062 MDMin: 187 15:59:20 -4789.953904 0.0066 MDMin: 188 15:59:21 -4789.953905 0.0063 MDMin: 189 15:59:22 -4789.953903 0.0065 MDMin: 190 15:59:22 -4789.953904 0.0063 MDMin: 191 15:59:23 -4789.953903 0.0065 MDMin: 192 15:59:23 -4789.953903 0.0063 MDMin: 193 15:59:24 -4789.953903 0.0064 MDMin: 194 15:59:24 -4789.953902 0.0063 MDMin: 195 15:59:25 -4789.953902 0.0064 MDMin: 196 15:59:25 -4789.953901 0.0063 MDMin: 197 15:59:26 -4789.953901 0.0063 MDMin: 198 15:59:26 -4789.953899 0.0063 MDMin: 199 15:59:27 -4789.953900 0.0063 MDMin: 200 15:59:27 -4789.953898 0.0063 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4789.947981 Iterations: 15 Function evaluations: 30 Formation Energy: 2.095908279212381 Migration Energy: 1.1075827692275197 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 1.110167173757418, 2.0988832283733245] [6, 1.107440565662273, 2.0971697628019683] [7, 1.1075827692275197, 2.095908279212381] [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: [1.110167173757418, 1.107440565662273] Fitting Results: (array([1.10369522, 0.80899361]), 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: [1.107440565662273, 1.1075827692275197] Fitting Results: (array([ 1.10782463, -0.08295731]), 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: [1.110167173757418, 1.107440565662273, 1.1075827692275197] Fitting Results: (array([1.10554643, 0.55009238]), array([6.61391568e-07]), 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: [2.0988832283733245, 2.0971697628019683] Fitting Results: (array([2.0948161 , 0.50839088]), 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: [2.0971697628019683, 2.095908279212381] Fitting Results: (array([2.09376276, 0.73591178]), 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: [2.0988832283733245, 2.0971697628019683, 2.095908279212381] Fitting Results: (array([2.09434389, 0.57443201]), array([4.30347541e-08]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [1.1078246272597507, 0.002278201324235507] Vacancy Formation Energy: [2.0937627638159175, 0.0005811288492640898] 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" 1.1078246272597507 "source-unit" "eV" "source-std-uncert-value" 0.002278201324235507 } "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" [ "bcc" ] } "host-a" { "source-value" 3.322380468249321 "source-unit" "angstrom" } "host-b" { "source-value" 3.322380468249321 "source-unit" "angstrom" } "host-c" { "source-value" 3.322380468249321 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Nb" ] } } { "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" 2.0937627638159175 "source-unit" "eV" "source-std-uncert-value" 0.0005811288492640898 } "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" [ "bcc" ] } "host-a" { "source-value" 3.322380468249321 "source-unit" "angstrom" } "host-b" { "source-value" 3.322380468249321 "source-unit" "angstrom" } "host-c" { "source-value" 3.322380468249321 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Nb" ] } "reservoir-cohesive-potential-energy" { "source-value" -13.994602839389412 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.322380468249321 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.322380468249321 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.322380468249321 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Nb" ] } } ]