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: V EAM_Dynamo_Mendelev_Han_VFe__MO_249706810527_004 bcc [3.02986943722] 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 00:25:32 -1244.879610 0.8735 MDMin: 1 00:25:32 -1245.002804 0.7987 MDMin: 2 00:25:33 -1245.279599 0.5734 MDMin: 3 00:25:33 -1245.503044 0.2810 MDMin: 4 00:25:33 -1245.608572 0.2375 MDMin: 5 00:25:33 -1245.649389 0.3215 MDMin: 6 00:25:33 -1245.659889 0.1639 MDMin: 7 00:25:33 -1245.671419 0.1226 MDMin: 8 00:25:34 -1245.680459 0.1210 MDMin: 9 00:25:34 -1245.687232 0.1749 MDMin: 10 00:25:34 -1245.690645 0.1344 MDMin: 11 00:25:34 -1245.692273 0.0669 MDMin: 12 00:25:34 -1245.694190 0.0579 MDMin: 13 00:25:34 -1245.696426 0.0492 MDMin: 14 00:25:34 -1245.698540 0.0512 MDMin: 15 00:25:34 -1245.699933 0.1063 MDMin: 16 00:25:35 -1245.700255 0.0494 MDMin: 17 00:25:35 -1245.700821 0.0290 MDMin: 18 00:25:35 -1245.701514 0.0343 MDMin: 19 00:25:35 -1245.702176 0.0305 MDMin: 20 00:25:35 -1245.702840 0.0408 MDMin: 21 00:25:35 -1245.703262 0.0261 MDMin: 22 00:25:36 -1245.703655 0.0228 MDMin: 23 00:25:36 -1245.704059 0.0194 MDMin: 24 00:25:36 -1245.704566 0.0234 MDMin: 25 00:25:36 -1245.705032 0.0249 MDMin: 26 00:25:36 -1245.705430 0.0274 MDMin: 27 00:25:36 -1245.705666 0.0167 MDMin: 28 00:25:36 -1245.705948 0.0163 MDMin: 29 00:25:37 -1245.706251 0.0162 MDMin: 30 00:25:37 -1245.706605 0.0197 MDMin: 31 00:25:37 -1245.706879 0.0238 MDMin: 32 00:25:37 -1245.707084 0.0148 MDMin: 33 00:25:37 -1245.707238 0.0142 MDMin: 34 00:25:37 -1245.707475 0.0141 MDMin: 35 00:25:37 -1245.707700 0.0143 MDMin: 36 00:25:38 -1245.707959 0.0184 MDMin: 37 00:25:38 -1245.708112 0.0150 MDMin: 38 00:25:38 -1245.708249 0.0125 MDMin: 39 00:25:38 -1245.708368 0.0124 MDMin: 40 00:25:38 -1245.708554 0.0125 MDMin: 41 00:25:38 -1245.708714 0.0153 MDMin: 42 00:25:38 -1245.708887 0.0187 MDMin: 43 00:25:39 -1245.708963 0.0111 MDMin: 44 00:25:39 -1245.709064 0.0110 MDMin: 45 00:25:39 -1245.709162 0.0110 MDMin: 46 00:25:39 -1245.709304 0.0122 MDMin: 47 00:25:40 -1245.709412 0.0150 MDMin: 48 00:25:40 -1245.709517 0.0124 MDMin: 49 00:25:40 -1245.709557 0.0098 MDMin: 50 00:25:40 -1245.709646 0.0098 MDMin: 51 00:25:40 -1245.709714 0.0100 MDMin: 52 00:25:40 -1245.709828 0.0113 MDMin: 53 00:25:41 -1245.709892 0.0119 MDMin: 54 00:25:41 -1245.709960 0.0080 MDMin: 55 00:25:41 -1245.709992 0.0087 MDMin: 56 00:25:41 -1245.710064 0.0087 MDMin: 57 00:25:41 -1245.710120 0.0090 MDMin: 58 00:25:42 -1245.710193 0.0107 MDMin: 59 00:25:42 -1245.710236 0.0083 MDMin: 60 00:25:42 -1245.710271 0.0079 MDMin: 61 00:25:42 -1245.710307 0.0080 MDMin: 62 00:25:42 -1245.710352 0.0081 MDMin: 63 00:25:42 -1245.710401 0.0083 MDMin: 64 00:25:42 -1245.710444 0.0085 MDMin: 65 00:25:42 -1245.710478 0.0073 MDMin: 66 00:25:43 -1245.710499 0.0072 MDMin: 67 00:25:43 -1245.710534 0.0073 MDMin: 68 00:25:43 -1245.710561 0.0074 MDMin: 69 00:25:43 -1245.710602 0.0075 MDMin: 70 00:25:43 -1245.710625 0.0071 MDMin: 71 00:25:43 -1245.710654 0.0066 MDMin: 72 00:25:43 -1245.710666 0.0065 MDMin: 73 00:25:43 -1245.710696 0.0066 MDMin: 74 00:25:43 -1245.710712 0.0067 MDMin: 75 00:25:43 -1245.710744 0.0067 MDMin: 76 00:25:44 -1245.710757 0.0064 MDMin: 77 00:25:44 -1245.710782 0.0061 MDMin: 78 00:25:44 -1245.710789 0.0060 MDMin: 79 00:25:44 -1245.710814 0.0061 MDMin: 80 00:25:44 -1245.710822 0.0061 MDMin: 81 00:25:44 -1245.710848 0.0060 MDMin: 82 00:25:44 -1245.710853 0.0058 MDMin: 83 00:25:44 -1245.710875 0.0056 MDMin: 84 00:25:45 -1245.710878 0.0056 MDMin: 85 00:25:45 -1245.710899 0.0055 MDMin: 86 00:25:45 -1245.710901 0.0055 MDMin: 87 00:25:45 -1245.710922 0.0054 MDMin: 88 00:25:45 -1245.710922 0.0052 MDMin: 89 00:25:45 -1245.710941 0.0051 MDMin: 90 00:25:45 -1245.710940 0.0051 MDMin: 91 00:25:45 -1245.710958 0.0050 MDMin: 92 00:25:45 -1245.710956 0.0050 MDMin: 93 00:25:45 -1245.710974 0.0049 MDMin: 94 00:25:46 -1245.710971 0.0048 MDMin: 95 00:25:46 -1245.710988 0.0048 MDMin: 96 00:25:46 -1245.710984 0.0047 MDMin: 97 00:25:46 -1245.711001 0.0047 MDMin: 98 00:25:46 -1245.710996 0.0046 MDMin: 99 00:25:46 -1245.711012 0.0034 MDMin: 100 00:25:47 -1245.711005 0.0042 MDMin: 101 00:25:47 -1245.711024 0.0035 MDMin: 102 00:25:47 -1245.711015 0.0042 MDMin: 103 00:25:47 -1245.711029 0.0035 MDMin: 104 00:25:47 -1245.711033 0.0041 MDMin: 105 00:25:48 -1245.711037 0.0040 MDMin: 106 00:25:48 -1245.711040 0.0041 MDMin: 107 00:25:48 -1245.711043 0.0040 MDMin: 108 00:25:48 -1245.711046 0.0041 MDMin: 109 00:25:48 -1245.711049 0.0040 MDMin: 110 00:25:48 -1245.711053 0.0040 MDMin: 111 00:25:48 -1245.711055 0.0039 MDMin: 112 00:25:48 -1245.711059 0.0039 MDMin: 113 00:25:48 -1245.711060 0.0038 MDMin: 114 00:25:49 -1245.711064 0.0038 MDMin: 115 00:25:49 -1245.711065 0.0037 MDMin: 116 00:25:49 -1245.711068 0.0037 MDMin: 117 00:25:49 -1245.711069 0.0037 MDMin: 118 00:25:49 -1245.711073 0.0037 MDMin: 119 00:25:49 -1245.711072 0.0036 MDMin: 120 00:25:49 -1245.711076 0.0036 MDMin: 121 00:25:50 -1245.711075 0.0035 MDMin: 122 00:25:50 -1245.711079 0.0035 MDMin: 123 00:25:50 -1245.711078 0.0035 MDMin: 124 00:25:50 -1245.711082 0.0035 MDMin: 125 00:25:50 -1245.711081 0.0034 MDMin: 126 00:25:50 -1245.711085 0.0034 MDMin: 127 00:25:51 -1245.711083 0.0034 MDMin: 128 00:25:51 -1245.711087 0.0034 MDMin: 129 00:25:51 -1245.711085 0.0033 MDMin: 130 00:25:51 -1245.711090 0.0033 MDMin: 131 00:25:51 -1245.711087 0.0033 MDMin: 132 00:25:52 -1245.711091 0.0033 MDMin: 133 00:25:52 -1245.711089 0.0033 MDMin: 134 00:25:52 -1245.711093 0.0033 MDMin: 135 00:25:52 -1245.711091 0.0032 MDMin: 136 00:25:52 -1245.711095 0.0032 MDMin: 137 00:25:53 -1245.711092 0.0032 MDMin: 138 00:25:53 -1245.711096 0.0032 MDMin: 139 00:25:53 -1245.711093 0.0032 MDMin: 140 00:25:53 -1245.711098 0.0032 MDMin: 141 00:25:53 -1245.711095 0.0031 MDMin: 142 00:25:53 -1245.711099 0.0031 MDMin: 143 00:25:54 -1245.711096 0.0031 MDMin: 144 00:25:54 -1245.711100 0.0031 MDMin: 145 00:25:54 -1245.711097 0.0031 MDMin: 146 00:25:54 -1245.711101 0.0031 MDMin: 147 00:25:54 -1245.711097 0.0030 MDMin: 148 00:25:55 -1245.711102 0.0030 MDMin: 149 00:25:55 -1245.711098 0.0030 MDMin: 150 00:25:55 -1245.711102 0.0026 MDMin: 151 00:25:55 -1245.711096 0.0033 MDMin: 152 00:25:55 -1245.711101 0.0027 MDMin: 153 00:25:55 -1245.711098 0.0032 MDMin: 154 00:25:55 -1245.711103 0.0026 MDMin: 155 00:25:56 -1245.711098 0.0032 MDMin: 156 00:25:56 -1245.711103 0.0026 MDMin: 157 00:25:56 -1245.711100 0.0031 MDMin: 158 00:25:56 -1245.711104 0.0026 MDMin: 159 00:25:56 -1245.711100 0.0031 MDMin: 160 00:25:56 -1245.711104 0.0026 MDMin: 161 00:25:56 -1245.711101 0.0031 MDMin: 162 00:25:56 -1245.711105 0.0026 MDMin: 163 00:25:57 -1245.711101 0.0031 MDMin: 164 00:25:57 -1245.711105 0.0026 MDMin: 165 00:25:57 -1245.711102 0.0030 MDMin: 166 00:25:57 -1245.711106 0.0025 MDMin: 167 00:25:57 -1245.711102 0.0030 MDMin: 168 00:25:57 -1245.711106 0.0026 MDMin: 169 00:25:57 -1245.711102 0.0030 MDMin: 170 00:25:58 -1245.711106 0.0025 MDMin: 171 00:25:58 -1245.711103 0.0030 MDMin: 172 00:25:58 -1245.711106 0.0025 MDMin: 173 00:25:58 -1245.711102 0.0030 MDMin: 174 00:25:58 -1245.711106 0.0025 MDMin: 175 00:25:58 -1245.711103 0.0030 MDMin: 176 00:25:58 -1245.711106 0.0025 MDMin: 177 00:25:58 -1245.711103 0.0029 MDMin: 178 00:25:59 -1245.711106 0.0025 MDMin: 179 00:25:59 -1245.711103 0.0029 MDMin: 180 00:25:59 -1245.711106 0.0025 MDMin: 181 00:25:59 -1245.711102 0.0029 MDMin: 182 00:25:59 -1245.711106 0.0025 MDMin: 183 00:25:59 -1245.711103 0.0029 MDMin: 184 00:25:59 -1245.711106 0.0025 MDMin: 185 00:25:59 -1245.711102 0.0029 MDMin: 186 00:26:00 -1245.711105 0.0025 MDMin: 187 00:26:00 -1245.711103 0.0029 MDMin: 188 00:26:00 -1245.711106 0.0025 MDMin: 189 00:26:00 -1245.711102 0.0028 MDMin: 190 00:26:00 -1245.711105 0.0024 MDMin: 191 00:26:00 -1245.711102 0.0028 MDMin: 192 00:26:00 -1245.711105 0.0024 MDMin: 193 00:26:01 -1245.711101 0.0028 MDMin: 194 00:26:01 -1245.711104 0.0024 MDMin: 195 00:26:01 -1245.711102 0.0028 MDMin: 196 00:26:01 -1245.711105 0.0024 MDMin: 197 00:26:01 -1245.711101 0.0028 MDMin: 198 00:26:01 -1245.711103 0.0024 MDMin: 199 00:26:01 -1245.711101 0.0028 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1245.707914 Iterations: 15 Function evaluations: 30 Formation Energy: 2.49526585577 Migration Energy: 0.818906992911 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 00:26:06 -2157.835215 0.8735 MDMin: 1 00:26:07 -2157.957621 0.7985 MDMin: 2 00:26:07 -2158.232858 0.5730 MDMin: 3 00:26:07 -2158.456067 0.2805 MDMin: 4 00:26:08 -2158.567415 0.2342 MDMin: 5 00:26:08 -2158.617181 0.3392 MDMin: 6 00:26:08 -2158.626695 0.1556 MDMin: 7 00:26:09 -2158.638538 0.1235 MDMin: 8 00:26:09 -2158.647741 0.1693 MDMin: 9 00:26:09 -2158.654454 0.2393 MDMin: 10 00:26:10 -2158.656995 0.1677 MDMin: 11 00:26:10 -2158.658893 0.0668 MDMin: 12 00:26:10 -2158.661004 0.0590 MDMin: 13 00:26:10 -2158.663342 0.0631 MDMin: 14 00:26:11 -2158.665572 0.1116 MDMin: 15 00:26:11 -2158.666766 0.1082 MDMin: 16 00:26:11 -2158.667184 0.0342 MDMin: 17 00:26:12 -2158.667864 0.0309 MDMin: 18 00:26:12 -2158.668695 0.0278 MDMin: 19 00:26:12 -2158.669675 0.0349 MDMin: 20 00:26:13 -2158.670474 0.0803 MDMin: 21 00:26:13 -2158.670931 0.0375 MDMin: 22 00:26:13 -2158.671224 0.0196 MDMin: 23 00:26:13 -2158.671571 0.0192 MDMin: 24 00:26:14 -2158.672092 0.0191 MDMin: 25 00:26:14 -2158.672604 0.0314 MDMin: 26 00:26:14 -2158.673159 0.0818 MDMin: 27 00:26:14 -2158.673392 0.0308 MDMin: 28 00:26:15 -2158.673583 0.0155 MDMin: 29 00:26:15 -2158.673800 0.0152 MDMin: 30 00:26:15 -2158.674139 0.0154 MDMin: 31 00:26:15 -2158.674465 0.0207 MDMin: 32 00:26:16 -2158.674832 0.0533 MDMin: 33 00:26:16 -2158.675019 0.0276 MDMin: 34 00:26:16 -2158.675156 0.0127 MDMin: 35 00:26:16 -2158.675283 0.0126 MDMin: 36 00:26:16 -2158.675521 0.0129 MDMin: 37 00:26:17 -2158.675737 0.0133 MDMin: 38 00:26:17 -2158.676021 0.0205 MDMin: 39 00:26:17 -2158.676177 0.0275 MDMin: 40 00:26:17 -2158.676271 0.0116 MDMin: 41 00:26:17 -2158.676381 0.0112 MDMin: 42 00:26:18 -2158.676510 0.0112 MDMin: 43 00:26:18 -2158.676683 0.0117 MDMin: 44 00:26:18 -2158.676827 0.0183 MDMin: 45 00:26:18 -2158.676966 0.0171 MDMin: 46 00:26:19 -2158.677017 0.0098 MDMin: 47 00:26:19 -2158.677101 0.0096 MDMin: 48 00:26:19 -2158.677201 0.0099 MDMin: 49 00:26:19 -2158.677324 0.0103 MDMin: 50 00:26:20 -2158.677452 0.0152 MDMin: 51 00:26:20 -2158.677547 0.0189 MDMin: 52 00:26:20 -2158.677602 0.0079 MDMin: 53 00:26:20 -2158.677640 0.0083 MDMin: 54 00:26:20 -2158.677729 0.0086 MDMin: 55 00:26:21 -2158.677801 0.0090 MDMin: 56 00:26:21 -2158.677913 0.0104 MDMin: 57 00:26:21 -2158.677972 0.0138 MDMin: 58 00:26:21 -2158.678050 0.0070 MDMin: 59 00:26:21 -2158.678092 0.0074 MDMin: 60 00:26:21 -2158.678125 0.0075 MDMin: 61 00:26:22 -2158.678189 0.0078 MDMin: 62 00:26:22 -2158.678235 0.0094 MDMin: 63 00:26:22 -2158.678302 0.0113 MDMin: 64 00:26:22 -2158.678321 0.0067 MDMin: 65 00:26:23 -2158.678354 0.0068 MDMin: 66 00:26:23 -2158.678377 0.0069 MDMin: 67 00:26:23 -2158.678425 0.0072 MDMin: 68 00:26:24 -2158.678454 0.0080 MDMin: 69 00:26:24 -2158.678498 0.0071 MDMin: 70 00:26:24 -2158.678506 0.0062 MDMin: 71 00:26:24 -2158.678535 0.0060 MDMin: 72 00:26:25 -2158.678552 0.0064 MDMin: 73 00:26:25 -2158.678585 0.0064 MDMin: 74 00:26:25 -2158.678608 0.0065 MDMin: 75 00:26:26 -2158.678633 0.0059 MDMin: 76 00:26:26 -2158.678644 0.0058 MDMin: 77 00:26:26 -2158.678663 0.0057 MDMin: 78 00:26:27 -2158.678680 0.0060 MDMin: 79 00:26:27 -2158.678702 0.0060 MDMin: 80 00:26:27 -2158.678721 0.0060 MDMin: 81 00:26:27 -2158.678737 0.0055 MDMin: 82 00:26:27 -2158.678749 0.0054 MDMin: 83 00:26:28 -2158.678762 0.0054 MDMin: 84 00:26:28 -2158.678777 0.0056 MDMin: 85 00:26:28 -2158.678791 0.0056 MDMin: 86 00:26:28 -2158.678807 0.0055 MDMin: 87 00:26:28 -2158.678817 0.0051 MDMin: 88 00:26:29 -2158.678829 0.0051 MDMin: 89 00:26:29 -2158.678836 0.0050 MDMin: 90 00:26:29 -2158.678850 0.0052 MDMin: 91 00:26:29 -2158.678857 0.0051 MDMin: 92 00:26:29 -2158.678871 0.0050 MDMin: 93 00:26:29 -2158.678876 0.0048 MDMin: 94 00:26:30 -2158.678888 0.0048 MDMin: 95 00:26:30 -2158.678892 0.0047 MDMin: 96 00:26:30 -2158.678904 0.0048 MDMin: 97 00:26:30 -2158.678907 0.0047 MDMin: 98 00:26:31 -2158.678919 0.0047 MDMin: 99 00:26:31 -2158.678921 0.0045 MDMin: 100 00:26:31 -2158.678932 0.0045 MDMin: 101 00:26:31 -2158.678933 0.0044 MDMin: 102 00:26:31 -2158.678944 0.0045 MDMin: 103 00:26:32 -2158.678944 0.0044 MDMin: 104 00:26:32 -2158.678955 0.0044 MDMin: 105 00:26:32 -2158.678955 0.0043 MDMin: 106 00:26:32 -2158.678965 0.0042 MDMin: 107 00:26:32 -2158.678964 0.0042 MDMin: 108 00:26:33 -2158.678974 0.0042 MDMin: 109 00:26:33 -2158.678972 0.0041 MDMin: 110 00:26:33 -2158.678982 0.0041 MDMin: 111 00:26:33 -2158.678980 0.0041 MDMin: 112 00:26:33 -2158.678989 0.0040 MDMin: 113 00:26:34 -2158.678987 0.0040 MDMin: 114 00:26:34 -2158.678996 0.0039 MDMin: 115 00:26:34 -2158.678993 0.0039 MDMin: 116 00:26:34 -2158.679002 0.0039 MDMin: 117 00:26:34 -2158.678998 0.0038 MDMin: 118 00:26:34 -2158.679007 0.0038 MDMin: 119 00:26:35 -2158.679003 0.0038 MDMin: 120 00:26:35 -2158.679012 0.0037 MDMin: 121 00:26:35 -2158.679008 0.0037 MDMin: 122 00:26:35 -2158.679016 0.0037 MDMin: 123 00:26:35 -2158.679012 0.0036 MDMin: 124 00:26:35 -2158.679020 0.0036 MDMin: 125 00:26:36 -2158.679015 0.0036 MDMin: 126 00:26:36 -2158.679024 0.0035 MDMin: 127 00:26:36 -2158.679018 0.0035 MDMin: 128 00:26:36 -2158.679027 0.0035 MDMin: 129 00:26:37 -2158.679021 0.0034 MDMin: 130 00:26:37 -2158.679029 0.0026 MDMin: 131 00:26:37 -2158.679020 0.0033 MDMin: 132 00:26:38 -2158.679031 0.0027 MDMin: 133 00:26:38 -2158.679021 0.0032 MDMin: 134 00:26:38 -2158.679031 0.0025 MDMin: 135 00:26:39 -2158.679026 0.0031 MDMin: 136 00:26:39 -2158.679033 0.0028 MDMin: 137 00:26:39 -2158.679030 0.0031 MDMin: 138 00:26:39 -2158.679035 0.0031 MDMin: 139 00:26:40 -2158.679031 0.0031 MDMin: 140 00:26:40 -2158.679036 0.0031 MDMin: 141 00:26:40 -2158.679032 0.0031 MDMin: 142 00:26:40 -2158.679036 0.0031 MDMin: 143 00:26:40 -2158.679032 0.0030 MDMin: 144 00:26:41 -2158.679037 0.0030 MDMin: 145 00:26:41 -2158.679033 0.0030 MDMin: 146 00:26:41 -2158.679038 0.0030 MDMin: 147 00:26:41 -2158.679033 0.0030 MDMin: 148 00:26:41 -2158.679038 0.0030 MDMin: 149 00:26:41 -2158.679034 0.0029 MDMin: 150 00:26:42 -2158.679039 0.0029 MDMin: 151 00:26:42 -2158.679034 0.0029 MDMin: 152 00:26:42 -2158.679039 0.0024 MDMin: 153 00:26:42 -2158.679031 0.0030 MDMin: 154 00:26:43 -2158.679038 0.0024 MDMin: 155 00:26:43 -2158.679031 0.0028 MDMin: 156 00:26:43 -2158.679037 0.0023 MDMin: 157 00:26:43 -2158.679030 0.0029 MDMin: 158 00:26:43 -2158.679037 0.0023 MDMin: 159 00:26:44 -2158.679030 0.0028 MDMin: 160 00:26:44 -2158.679036 0.0022 MDMin: 161 00:26:44 -2158.679030 0.0028 MDMin: 162 00:26:45 -2158.679036 0.0023 MDMin: 163 00:26:45 -2158.679028 0.0027 MDMin: 164 00:26:45 -2158.679034 0.0022 MDMin: 165 00:26:45 -2158.679029 0.0028 MDMin: 166 00:26:45 -2158.679034 0.0022 MDMin: 167 00:26:46 -2158.679027 0.0027 MDMin: 168 00:26:46 -2158.679032 0.0022 MDMin: 169 00:26:46 -2158.679028 0.0027 MDMin: 170 00:26:47 -2158.679032 0.0022 MDMin: 171 00:26:47 -2158.679026 0.0027 MDMin: 172 00:26:47 -2158.679030 0.0022 MDMin: 173 00:26:47 -2158.679026 0.0027 MDMin: 174 00:26:48 -2158.679031 0.0022 MDMin: 175 00:26:48 -2158.679024 0.0027 MDMin: 176 00:26:48 -2158.679028 0.0022 MDMin: 177 00:26:48 -2158.679024 0.0027 MDMin: 178 00:26:48 -2158.679028 0.0022 MDMin: 179 00:26:49 -2158.679021 0.0026 MDMin: 180 00:26:49 -2158.679025 0.0021 MDMin: 181 00:26:49 -2158.679022 0.0026 MDMin: 182 00:26:49 -2158.679026 0.0021 MDMin: 183 00:26:50 -2158.679019 0.0026 MDMin: 184 00:26:50 -2158.679023 0.0021 MDMin: 185 00:26:50 -2158.679020 0.0026 MDMin: 186 00:26:50 -2158.679024 0.0024 MDMin: 187 00:26:51 -2158.679020 0.0025 MDMin: 188 00:26:51 -2158.679023 0.0022 MDMin: 189 00:26:51 -2158.679017 0.0026 MDMin: 190 00:26:51 -2158.679021 0.0021 MDMin: 191 00:26:51 -2158.679017 0.0026 MDMin: 192 00:26:52 -2158.679020 0.0021 MDMin: 193 00:26:52 -2158.679014 0.0026 MDMin: 194 00:26:52 -2158.679018 0.0021 MDMin: 195 00:26:52 -2158.679014 0.0026 MDMin: 196 00:26:52 -2158.679018 0.0021 MDMin: 197 00:26:53 -2158.679012 0.0025 MDMin: 198 00:26:53 -2158.679015 0.0021 MDMin: 199 00:26:53 -2158.679012 0.0025 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2158.676348 Iterations: 15 Function evaluations: 30 Formation Energy: 2.48993056802 Migration Energy: 0.795646787858 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 00:26:59 -3431.941825 0.8740 MDMin: 1 00:26:59 -3432.064101 0.7987 MDMin: 2 00:26:59 -3432.339217 0.5734 MDMin: 3 00:27:00 -3432.562670 0.2805 MDMin: 4 00:27:00 -3432.674800 0.2336 MDMin: 5 00:27:01 -3432.725928 0.3374 MDMin: 6 00:27:01 -3432.736103 0.1538 MDMin: 7 00:27:01 -3432.748404 0.1242 MDMin: 8 00:27:01 -3432.758156 0.1895 MDMin: 9 00:27:01 -3432.765097 0.2521 MDMin: 10 00:27:02 -3432.767606 0.1470 MDMin: 11 00:27:02 -3432.769804 0.0684 MDMin: 12 00:27:02 -3432.772132 0.0599 MDMin: 13 00:27:02 -3432.774732 0.0751 MDMin: 14 00:27:03 -3432.776959 0.1332 MDMin: 15 00:27:03 -3432.778045 0.0864 MDMin: 16 00:27:03 -3432.778617 0.0358 MDMin: 17 00:27:04 -3432.779361 0.0327 MDMin: 18 00:27:04 -3432.780409 0.0287 MDMin: 19 00:27:04 -3432.781461 0.0379 MDMin: 20 00:27:04 -3432.782544 0.1011 MDMin: 21 00:27:04 -3432.783069 0.1123 MDMin: 22 00:27:05 -3432.783192 0.0687 MDMin: 23 00:27:05 -3432.783431 0.0195 MDMin: 24 00:27:06 -3432.783753 0.0189 MDMin: 25 00:27:06 -3432.784179 0.0188 MDMin: 26 00:27:07 -3432.784654 0.0325 MDMin: 27 00:27:07 -3432.785139 0.0654 MDMin: 28 00:27:07 -3432.785418 0.0556 MDMin: 29 00:27:07 -3432.785555 0.0148 MDMin: 30 00:27:08 -3432.785728 0.0148 MDMin: 31 00:27:08 -3432.786012 0.0149 MDMin: 32 00:27:09 -3432.786311 0.0150 MDMin: 33 00:27:09 -3432.786694 0.0189 MDMin: 34 00:27:09 -3432.786960 0.0447 MDMin: 35 00:27:10 -3432.787213 0.0367 MDMin: 36 00:27:10 -3432.787317 0.0104 MDMin: 37 00:27:10 -3432.787429 0.0115 MDMin: 38 00:27:11 -3432.787598 0.0115 MDMin: 39 00:27:11 -3432.787802 0.0119 MDMin: 40 00:27:11 -3432.788026 0.0211 MDMin: 41 00:27:12 -3432.788243 0.0428 MDMin: 42 00:27:12 -3432.788350 0.0150 MDMin: 43 00:27:13 -3432.788409 0.0100 MDMin: 44 00:27:13 -3432.788516 0.0098 MDMin: 45 00:27:13 -3432.788637 0.0102 MDMin: 46 00:27:13 -3432.788782 0.0137 MDMin: 47 00:27:14 -3432.788912 0.0209 MDMin: 48 00:27:14 -3432.789000 0.0110 MDMin: 49 00:27:14 -3432.789048 0.0088 MDMin: 50 00:27:15 -3432.789127 0.0087 MDMin: 51 00:27:15 -3432.789215 0.0091 MDMin: 52 00:27:16 -3432.789319 0.0101 MDMin: 53 00:27:16 -3432.789413 0.0152 MDMin: 54 00:27:16 -3432.789476 0.0083 MDMin: 55 00:27:16 -3432.789518 0.0080 MDMin: 56 00:27:17 -3432.789579 0.0079 MDMin: 57 00:27:17 -3432.789648 0.0083 MDMin: 58 00:27:18 -3432.789724 0.0101 MDMin: 59 00:27:18 -3432.789792 0.0130 MDMin: 60 00:27:19 -3432.789835 0.0072 MDMin: 61 00:27:19 -3432.789872 0.0073 MDMin: 62 00:27:20 -3432.789920 0.0073 MDMin: 63 00:27:20 -3432.789976 0.0077 MDMin: 64 00:27:20 -3432.790030 0.0091 MDMin: 65 00:27:20 -3432.790079 0.0087 MDMin: 66 00:27:21 -3432.790103 0.0065 MDMin: 67 00:27:21 -3432.790135 0.0066 MDMin: 68 00:27:21 -3432.790169 0.0067 MDMin: 69 00:27:22 -3432.790216 0.0070 MDMin: 70 00:27:22 -3432.790252 0.0091 MDMin: 71 00:27:22 -3432.790287 0.0062 MDMin: 72 00:27:23 -3432.790299 0.0060 MDMin: 73 00:27:23 -3432.790333 0.0061 MDMin: 74 00:27:24 -3432.790355 0.0063 MDMin: 75 00:27:24 -3432.790397 0.0065 MDMin: 76 00:27:24 -3432.790418 0.0076 MDMin: 77 00:27:25 -3432.790447 0.0057 MDMin: 78 00:27:25 -3432.790454 0.0057 MDMin: 79 00:27:25 -3432.790486 0.0058 MDMin: 80 00:27:26 -3432.790500 0.0060 MDMin: 81 00:27:26 -3432.790537 0.0062 MDMin: 82 00:27:26 -3432.790548 0.0057 MDMin: 83 00:27:26 -3432.790572 0.0053 MDMin: 84 00:27:27 -3432.790577 0.0053 MDMin: 85 00:27:27 -3432.790605 0.0055 MDMin: 86 00:27:27 -3432.790614 0.0056 MDMin: 87 00:27:27 -3432.790644 0.0056 MDMin: 88 00:27:28 -3432.790650 0.0052 MDMin: 89 00:27:28 -3432.790671 0.0050 MDMin: 90 00:27:28 -3432.790673 0.0050 MDMin: 91 00:27:29 -3432.790697 0.0052 MDMin: 92 00:27:29 -3432.790703 0.0053 MDMin: 93 00:27:30 -3432.790727 0.0052 MDMin: 94 00:27:30 -3432.790729 0.0048 MDMin: 95 00:27:31 -3432.790748 0.0047 MDMin: 96 00:27:31 -3432.790748 0.0048 MDMin: 97 00:27:31 -3432.790769 0.0049 MDMin: 98 00:27:31 -3432.790770 0.0049 MDMin: 99 00:27:32 -3432.790791 0.0048 MDMin: 100 00:27:32 -3432.790790 0.0045 MDMin: 101 00:27:32 -3432.790807 0.0045 MDMin: 102 00:27:33 -3432.790806 0.0045 MDMin: 103 00:27:33 -3432.790824 0.0046 MDMin: 104 00:27:33 -3432.790823 0.0046 MDMin: 105 00:27:33 -3432.790840 0.0032 MDMin: 106 00:27:34 -3432.790837 0.0040 MDMin: 107 00:27:34 -3432.790853 0.0036 MDMin: 108 00:27:35 -3432.790850 0.0040 MDMin: 109 00:27:35 -3432.790865 0.0033 MDMin: 110 00:27:35 -3432.790862 0.0040 MDMin: 111 00:27:35 -3432.790876 0.0039 MDMin: 112 00:27:36 -3432.790874 0.0041 MDMin: 113 00:27:36 -3432.790885 0.0039 MDMin: 114 00:27:37 -3432.790884 0.0041 MDMin: 115 00:27:37 -3432.790895 0.0040 MDMin: 116 00:27:38 -3432.790894 0.0041 MDMin: 117 00:27:38 -3432.790904 0.0039 MDMin: 118 00:27:38 -3432.790903 0.0040 MDMin: 119 00:27:39 -3432.790912 0.0039 MDMin: 120 00:27:39 -3432.790911 0.0039 MDMin: 121 00:27:39 -3432.790919 0.0038 MDMin: 122 00:27:40 -3432.790919 0.0039 MDMin: 123 00:27:40 -3432.790926 0.0038 MDMin: 124 00:27:40 -3432.790926 0.0038 MDMin: 125 00:27:40 -3432.790932 0.0037 MDMin: 126 00:27:41 -3432.790932 0.0038 MDMin: 127 00:27:41 -3432.790937 0.0037 MDMin: 128 00:27:41 -3432.790938 0.0037 MDMin: 129 00:27:41 -3432.790943 0.0037 MDMin: 130 00:27:42 -3432.790943 0.0037 MDMin: 131 00:27:42 -3432.790947 0.0036 MDMin: 132 00:27:43 -3432.790948 0.0036 MDMin: 133 00:27:43 -3432.790951 0.0036 MDMin: 134 00:27:43 -3432.790952 0.0036 MDMin: 135 00:27:44 -3432.790955 0.0035 MDMin: 136 00:27:44 -3432.790956 0.0035 MDMin: 137 00:27:44 -3432.790959 0.0035 MDMin: 138 00:27:45 -3432.790959 0.0035 MDMin: 139 00:27:45 -3432.790962 0.0034 MDMin: 140 00:27:45 -3432.790962 0.0034 MDMin: 141 00:27:45 -3432.790964 0.0034 MDMin: 142 00:27:46 -3432.790965 0.0033 MDMin: 143 00:27:46 -3432.790966 0.0033 MDMin: 144 00:27:46 -3432.790967 0.0033 MDMin: 145 00:27:47 -3432.790968 0.0033 MDMin: 146 00:27:47 -3432.790969 0.0032 MDMin: 147 00:27:48 -3432.790970 0.0032 MDMin: 148 00:27:48 -3432.790970 0.0032 MDMin: 149 00:27:49 -3432.790971 0.0032 MDMin: 150 00:27:49 -3432.790972 0.0032 MDMin: 151 00:27:50 -3432.790973 0.0031 MDMin: 152 00:27:50 -3432.790973 0.0031 MDMin: 153 00:27:51 -3432.790974 0.0031 MDMin: 154 00:27:51 -3432.790974 0.0031 MDMin: 155 00:27:52 -3432.790974 0.0030 MDMin: 156 00:27:52 -3432.790975 0.0030 MDMin: 157 00:27:53 -3432.790975 0.0030 MDMin: 158 00:27:53 -3432.790976 0.0030 MDMin: 159 00:27:54 -3432.790976 0.0030 MDMin: 160 00:27:54 -3432.790976 0.0030 MDMin: 161 00:27:54 -3432.790976 0.0029 MDMin: 162 00:27:55 -3432.790976 0.0029 MDMin: 163 00:27:55 -3432.790976 0.0029 MDMin: 164 00:27:55 -3432.790977 0.0029 MDMin: 165 00:27:56 -3432.790976 0.0029 MDMin: 166 00:27:56 -3432.790977 0.0029 MDMin: 167 00:27:57 -3432.790976 0.0028 MDMin: 168 00:27:57 -3432.790977 0.0028 MDMin: 169 00:27:58 -3432.790976 0.0028 MDMin: 170 00:27:58 -3432.790977 0.0028 MDMin: 171 00:27:59 -3432.790976 0.0028 MDMin: 172 00:27:59 -3432.790976 0.0028 MDMin: 173 00:28:00 -3432.790976 0.0027 MDMin: 174 00:28:00 -3432.790976 0.0027 MDMin: 175 00:28:01 -3432.790975 0.0027 MDMin: 176 00:28:01 -3432.790976 0.0027 MDMin: 177 00:28:02 -3432.790975 0.0027 MDMin: 178 00:28:02 -3432.790976 0.0027 MDMin: 179 00:28:02 -3432.790974 0.0027 MDMin: 180 00:28:03 -3432.790975 0.0027 MDMin: 181 00:28:03 -3432.790974 0.0027 MDMin: 182 00:28:04 -3432.790975 0.0026 MDMin: 183 00:28:04 -3432.790973 0.0026 MDMin: 184 00:28:05 -3432.790974 0.0026 MDMin: 185 00:28:05 -3432.790973 0.0026 MDMin: 186 00:28:05 -3432.790973 0.0026 MDMin: 187 00:28:06 -3432.790972 0.0026 MDMin: 188 00:28:06 -3432.790973 0.0026 MDMin: 189 00:28:07 -3432.790971 0.0026 MDMin: 190 00:28:07 -3432.790972 0.0026 MDMin: 191 00:28:08 -3432.790971 0.0026 MDMin: 192 00:28:08 -3432.790972 0.0026 MDMin: 193 00:28:08 -3432.790970 0.0025 MDMin: 194 00:28:08 -3432.790971 0.0025 MDMin: 195 00:28:08 -3432.790969 0.0025 MDMin: 196 00:28:09 -3432.790970 0.0025 MDMin: 197 00:28:09 -3432.790968 0.0025 MDMin: 198 00:28:10 -3432.790969 0.0025 MDMin: 199 00:28:10 -3432.790968 0.0025 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3432.788464 Iterations: 15 Function evaluations: 30 Formation Energy: 2.48861698741 Migration Energy: 0.787696744967 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.818906992911252, 2.49526585576632] [6, 0.7956467878580042, 2.489930568024647] [7, 0.7876967449674339, 2.4886169874075676] [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: [0.818906992911252, 0.7956467878580042] Fitting Results: (array([0.76369596, 6.90137952]), 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: [0.7956467878580042, 0.7876967449674339] Fitting Results: (array([0.77417541, 4.63781715]), 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: [0.818906992911252, 0.7956467878580042, 0.7876967449674339] Fitting Results: (array([0.76839387, 6.24434887]), array([4.25952994e-06]), 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: [2.49526585576632, 2.489930568024647] Fitting Results: (array([2.48260188, 1.58299746]), 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: [2.489930568024647, 2.4886169874075676] Fitting Results: (array([2.48638287, 0.76630363]), 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: [2.49526585576632, 2.489930568024647, 2.4886169874075676] Fitting Results: (array([2.48429688, 1.34594065]), array([5.54492014e-07]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.7741754121771726, 0.0057815494909214905] Vacancy Formation Energy: [2.4863828660430864, 0.002085993103981305] FIRE Uncertainty: 7.0032047006e-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" 0.7741754121771726 "source-unit" "eV" "source-std-uncert-value" 0.0057815494909214905 } "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" 3.02986943722 "source-unit" "angstrom" } "host-b" { "source-value" 3.02986943722 "source-unit" "angstrom" } "host-c" { "source-value" 3.02986943722 "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" [ "V" ] } } { "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" 2.4863828660430864 "source-unit" "eV" "source-std-uncert-value" 0.002085993103981305 } "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" 3.02986943722 "source-unit" "angstrom" } "host-b" { "source-value" 3.02986943722 "source-unit" "angstrom" } "host-c" { "source-value" 3.02986943722 "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" [ "V" ] } "reservoir-cohesive-potential-energy" { "source-value" -10.032305919926252 "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" 3.02986943722 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.02986943722 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.02986943722 "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" [ "V" ] } } ]