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_MendelevHanSon_2007_VFe__MO_249706810527_005 bcc [3.029869452118874] 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 10:16:48 -1244.879669 0.8734 MDMin: 1 10:16:49 -1245.002843 0.7986 MDMin: 2 10:16:50 -1245.279572 0.5734 MDMin: 3 10:16:50 -1245.502999 0.2810 MDMin: 4 10:16:51 -1245.608553 0.2375 MDMin: 5 10:16:52 -1245.649390 0.3216 MDMin: 6 10:16:52 -1245.659887 0.1639 MDMin: 7 10:16:53 -1245.671418 0.1226 MDMin: 8 10:16:53 -1245.680460 0.1210 MDMin: 9 10:16:54 -1245.687229 0.1746 MDMin: 10 10:16:54 -1245.690647 0.1343 MDMin: 11 10:16:55 -1245.692273 0.0669 MDMin: 12 10:16:56 -1245.694194 0.0579 MDMin: 13 10:16:57 -1245.696425 0.0492 MDMin: 14 10:16:57 -1245.698542 0.0512 MDMin: 15 10:16:58 -1245.699929 0.1063 MDMin: 16 10:16:58 -1245.700251 0.0494 MDMin: 17 10:16:59 -1245.700820 0.0290 MDMin: 18 10:17:00 -1245.701510 0.0344 MDMin: 19 10:17:00 -1245.702176 0.0305 MDMin: 20 10:17:01 -1245.702837 0.0409 MDMin: 21 10:17:01 -1245.703262 0.0261 MDMin: 22 10:17:02 -1245.703651 0.0229 MDMin: 23 10:17:03 -1245.704060 0.0194 MDMin: 24 10:17:04 -1245.704563 0.0235 MDMin: 25 10:17:04 -1245.705034 0.0250 MDMin: 26 10:17:05 -1245.705427 0.0275 MDMin: 27 10:17:05 -1245.705667 0.0167 MDMin: 28 10:17:06 -1245.705945 0.0163 MDMin: 29 10:17:07 -1245.706252 0.0162 MDMin: 30 10:17:08 -1245.706602 0.0197 MDMin: 31 10:17:09 -1245.706881 0.0237 MDMin: 32 10:17:10 -1245.707082 0.0147 MDMin: 33 10:17:11 -1245.707239 0.0142 MDMin: 34 10:17:11 -1245.707473 0.0141 MDMin: 35 10:17:12 -1245.707702 0.0143 MDMin: 36 10:17:13 -1245.707957 0.0184 MDMin: 37 10:17:14 -1245.708114 0.0150 MDMin: 38 10:17:14 -1245.708247 0.0125 MDMin: 39 10:17:15 -1245.708370 0.0124 MDMin: 40 10:17:15 -1245.708552 0.0125 MDMin: 41 10:17:16 -1245.708717 0.0153 MDMin: 42 10:17:16 -1245.708885 0.0187 MDMin: 43 10:17:17 -1245.708966 0.0111 MDMin: 44 10:17:17 -1245.709063 0.0110 MDMin: 45 10:17:18 -1245.709164 0.0110 MDMin: 46 10:17:18 -1245.709302 0.0122 MDMin: 47 10:17:19 -1245.709415 0.0150 MDMin: 48 10:17:20 -1245.709515 0.0124 MDMin: 49 10:17:20 -1245.709559 0.0098 MDMin: 50 10:17:21 -1245.709645 0.0098 MDMin: 51 10:17:22 -1245.709717 0.0100 MDMin: 52 10:17:23 -1245.709826 0.0113 MDMin: 53 10:17:23 -1245.709894 0.0119 MDMin: 54 10:17:23 -1245.709963 0.0080 MDMin: 55 10:17:24 -1245.709991 0.0087 MDMin: 56 10:17:24 -1245.710066 0.0087 MDMin: 57 10:17:24 -1245.710119 0.0090 MDMin: 58 10:17:24 -1245.710195 0.0106 MDMin: 59 10:17:24 -1245.710234 0.0083 MDMin: 60 10:17:24 -1245.710273 0.0079 MDMin: 61 10:17:25 -1245.710305 0.0080 MDMin: 62 10:17:25 -1245.710354 0.0081 MDMin: 63 10:17:26 -1245.710399 0.0083 MDMin: 64 10:17:27 -1245.710446 0.0085 MDMin: 65 10:17:28 -1245.710477 0.0073 MDMin: 66 10:17:28 -1245.710501 0.0072 MDMin: 67 10:17:29 -1245.710532 0.0073 MDMin: 68 10:17:29 -1245.710563 0.0074 MDMin: 69 10:17:29 -1245.710600 0.0075 MDMin: 70 10:17:30 -1245.710627 0.0071 MDMin: 71 10:17:30 -1245.710652 0.0066 MDMin: 72 10:17:31 -1245.710668 0.0065 MDMin: 73 10:17:31 -1245.710694 0.0066 MDMin: 74 10:17:32 -1245.710714 0.0067 MDMin: 75 10:17:32 -1245.710743 0.0067 MDMin: 76 10:17:33 -1245.710759 0.0064 MDMin: 77 10:17:34 -1245.710780 0.0061 MDMin: 78 10:17:34 -1245.710791 0.0060 MDMin: 79 10:17:35 -1245.710812 0.0061 MDMin: 80 10:17:36 -1245.710824 0.0061 MDMin: 81 10:17:36 -1245.710846 0.0060 MDMin: 82 10:17:37 -1245.710855 0.0058 MDMin: 83 10:17:37 -1245.710873 0.0056 MDMin: 84 10:17:38 -1245.710880 0.0056 MDMin: 85 10:17:38 -1245.710897 0.0055 MDMin: 86 10:17:39 -1245.710903 0.0055 MDMin: 87 10:17:39 -1245.710920 0.0054 MDMin: 88 10:17:40 -1245.710924 0.0052 MDMin: 89 10:17:40 -1245.710939 0.0051 MDMin: 90 10:17:41 -1245.710942 0.0051 MDMin: 91 10:17:42 -1245.710956 0.0050 MDMin: 92 10:17:42 -1245.710958 0.0050 MDMin: 93 10:17:43 -1245.710972 0.0049 MDMin: 94 10:17:44 -1245.710973 0.0048 MDMin: 95 10:17:44 -1245.710986 0.0048 MDMin: 96 10:17:45 -1245.710986 0.0047 MDMin: 97 10:17:46 -1245.710999 0.0047 MDMin: 98 10:17:46 -1245.710998 0.0046 MDMin: 99 10:17:47 -1245.711011 0.0046 MDMin: 100 10:17:48 -1245.711009 0.0045 MDMin: 101 10:17:48 -1245.711021 0.0045 MDMin: 102 10:17:48 -1245.711019 0.0044 MDMin: 103 10:17:49 -1245.711031 0.0044 MDMin: 104 10:17:49 -1245.711028 0.0043 MDMin: 105 10:17:50 -1245.711039 0.0042 MDMin: 106 10:17:50 -1245.711036 0.0042 MDMin: 107 10:17:51 -1245.711047 0.0041 MDMin: 108 10:17:52 -1245.711044 0.0041 MDMin: 109 10:17:52 -1245.711054 0.0040 MDMin: 110 10:17:53 -1245.711050 0.0040 MDMin: 111 10:17:53 -1245.711060 0.0039 MDMin: 112 10:17:54 -1245.711056 0.0039 MDMin: 113 10:17:54 -1245.711065 0.0039 MDMin: 114 10:17:55 -1245.711061 0.0038 MDMin: 115 10:17:55 -1245.711070 0.0038 MDMin: 116 10:17:56 -1245.711065 0.0037 MDMin: 117 10:17:56 -1245.711074 0.0030 MDMin: 118 10:17:57 -1245.711066 0.0038 MDMin: 119 10:17:58 -1245.711077 0.0029 MDMin: 120 10:17:58 -1245.711070 0.0035 MDMin: 121 10:17:58 -1245.711081 0.0028 MDMin: 122 10:17:59 -1245.711074 0.0035 MDMin: 123 10:17:59 -1245.711085 0.0028 MDMin: 124 10:18:00 -1245.711078 0.0034 MDMin: 125 10:18:01 -1245.711088 0.0027 MDMin: 126 10:18:01 -1245.711083 0.0034 MDMin: 127 10:18:02 -1245.711092 0.0028 MDMin: 128 10:18:03 -1245.711086 0.0034 MDMin: 129 10:18:04 -1245.711093 0.0027 MDMin: 130 10:18:04 -1245.711089 0.0034 MDMin: 131 10:18:05 -1245.711096 0.0027 MDMin: 132 10:18:06 -1245.711090 0.0033 MDMin: 133 10:18:06 -1245.711097 0.0027 MDMin: 134 10:18:07 -1245.711093 0.0033 MDMin: 135 10:18:07 -1245.711099 0.0027 MDMin: 136 10:18:08 -1245.711093 0.0032 MDMin: 137 10:18:09 -1245.711099 0.0026 MDMin: 138 10:18:09 -1245.711096 0.0032 MDMin: 139 10:18:10 -1245.711102 0.0027 MDMin: 140 10:18:10 -1245.711096 0.0032 MDMin: 141 10:18:11 -1245.711101 0.0026 MDMin: 142 10:18:11 -1245.711098 0.0032 MDMin: 143 10:18:12 -1245.711104 0.0026 MDMin: 144 10:18:12 -1245.711098 0.0031 MDMin: 145 10:18:13 -1245.711103 0.0026 MDMin: 146 10:18:13 -1245.711100 0.0031 MDMin: 147 10:18:13 -1245.711105 0.0026 MDMin: 148 10:18:14 -1245.711099 0.0031 MDMin: 149 10:18:14 -1245.711104 0.0026 MDMin: 150 10:18:15 -1245.711102 0.0031 MDMin: 151 10:18:15 -1245.711106 0.0026 MDMin: 152 10:18:16 -1245.711100 0.0030 MDMin: 153 10:18:16 -1245.711104 0.0026 MDMin: 154 10:18:17 -1245.711102 0.0030 MDMin: 155 10:18:18 -1245.711106 0.0026 MDMin: 156 10:18:18 -1245.711101 0.0030 MDMin: 157 10:18:18 -1245.711105 0.0025 MDMin: 158 10:18:19 -1245.711103 0.0030 MDMin: 159 10:18:19 -1245.711107 0.0025 MDMin: 160 10:18:20 -1245.711101 0.0030 MDMin: 161 10:18:20 -1245.711105 0.0025 MDMin: 162 10:18:20 -1245.711103 0.0030 MDMin: 163 10:18:21 -1245.711107 0.0025 MDMin: 164 10:18:21 -1245.711101 0.0029 MDMin: 165 10:18:22 -1245.711105 0.0025 MDMin: 166 10:18:22 -1245.711103 0.0029 MDMin: 167 10:18:23 -1245.711107 0.0025 MDMin: 168 10:18:23 -1245.711101 0.0029 MDMin: 169 10:18:23 -1245.711105 0.0025 MDMin: 170 10:18:24 -1245.711103 0.0029 MDMin: 171 10:18:25 -1245.711106 0.0025 MDMin: 172 10:18:25 -1245.711101 0.0029 MDMin: 173 10:18:26 -1245.711104 0.0025 MDMin: 174 10:18:26 -1245.711103 0.0029 MDMin: 175 10:18:27 -1245.711106 0.0025 MDMin: 176 10:18:27 -1245.711101 0.0029 MDMin: 177 10:18:27 -1245.711104 0.0024 MDMin: 178 10:18:28 -1245.711103 0.0028 MDMin: 179 10:18:28 -1245.711106 0.0024 MDMin: 180 10:18:29 -1245.711100 0.0028 MDMin: 181 10:18:29 -1245.711103 0.0024 MDMin: 182 10:18:29 -1245.711102 0.0028 MDMin: 183 10:18:30 -1245.711105 0.0024 MDMin: 184 10:18:30 -1245.711100 0.0028 MDMin: 185 10:18:31 -1245.711102 0.0024 MDMin: 186 10:18:31 -1245.711102 0.0028 MDMin: 187 10:18:31 -1245.711104 0.0024 MDMin: 188 10:18:32 -1245.711099 0.0028 MDMin: 189 10:18:32 -1245.711102 0.0024 MDMin: 190 10:18:33 -1245.711101 0.0028 MDMin: 191 10:18:33 -1245.711103 0.0024 MDMin: 192 10:18:34 -1245.711098 0.0028 MDMin: 193 10:18:34 -1245.711101 0.0024 MDMin: 194 10:18:35 -1245.711100 0.0028 MDMin: 195 10:18:35 -1245.711102 0.0024 MDMin: 196 10:18:35 -1245.711097 0.0028 MDMin: 197 10:18:36 -1245.711100 0.0024 MDMin: 198 10:18:36 -1245.711099 0.0027 MDMin: 199 10:18:37 -1245.711102 0.0024 MDMin: 200 10:18:38 -1245.711097 0.0027 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1245.707917 Iterations: 15 Function evaluations: 30 Formation Energy: 2.4952706736951313 Migration Energy: 0.8188993952226156 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 10:18:39 -2157.835279 0.8734 MDMin: 1 10:18:39 -2157.957680 0.7984 MDMin: 2 10:18:39 -2158.232898 0.5729 MDMin: 3 10:18:40 -2158.456090 0.2804 MDMin: 4 10:18:40 -2158.567415 0.2341 MDMin: 5 10:18:40 -2158.617185 0.3391 MDMin: 6 10:18:41 -2158.626699 0.1556 MDMin: 7 10:18:41 -2158.638535 0.1234 MDMin: 8 10:18:41 -2158.647746 0.1694 MDMin: 9 10:18:42 -2158.654451 0.2392 MDMin: 10 10:18:43 -2158.656999 0.1677 MDMin: 11 10:18:43 -2158.658896 0.0668 MDMin: 12 10:18:44 -2158.661001 0.0590 MDMin: 13 10:18:44 -2158.663345 0.0631 MDMin: 14 10:18:45 -2158.665569 0.1116 MDMin: 15 10:18:45 -2158.666769 0.1082 MDMin: 16 10:18:45 -2158.667187 0.0342 MDMin: 17 10:18:46 -2158.667860 0.0309 MDMin: 18 10:18:47 -2158.668697 0.0278 MDMin: 19 10:18:47 -2158.669672 0.0349 MDMin: 20 10:18:48 -2158.670477 0.0802 MDMin: 21 10:18:48 -2158.670935 0.0374 MDMin: 22 10:18:48 -2158.671221 0.0196 MDMin: 23 10:18:48 -2158.671574 0.0192 MDMin: 24 10:18:49 -2158.672089 0.0190 MDMin: 25 10:18:49 -2158.672607 0.0312 MDMin: 26 10:18:49 -2158.673157 0.0815 MDMin: 27 10:18:49 -2158.673397 0.0311 MDMin: 28 10:18:49 -2158.673580 0.0155 MDMin: 29 10:18:49 -2158.673803 0.0152 MDMin: 30 10:18:50 -2158.674135 0.0154 MDMin: 31 10:18:50 -2158.674467 0.0200 MDMin: 32 10:18:50 -2158.674831 0.0525 MDMin: 33 10:18:51 -2158.675028 0.0290 MDMin: 34 10:18:51 -2158.675157 0.0126 MDMin: 35 10:18:52 -2158.675287 0.0126 MDMin: 36 10:18:52 -2158.675519 0.0128 MDMin: 37 10:18:53 -2158.675741 0.0133 MDMin: 38 10:18:53 -2158.676026 0.0178 MDMin: 39 10:18:54 -2158.676195 0.0304 MDMin: 40 10:18:54 -2158.676305 0.0119 MDMin: 41 10:18:55 -2158.676422 0.0113 MDMin: 42 10:18:56 -2158.676548 0.0113 MDMin: 43 10:18:56 -2158.676719 0.0118 MDMin: 44 10:18:57 -2158.676853 0.0185 MDMin: 45 10:18:57 -2158.676985 0.0153 MDMin: 46 10:18:58 -2158.677040 0.0096 MDMin: 47 10:18:58 -2158.677125 0.0095 MDMin: 48 10:18:59 -2158.677224 0.0098 MDMin: 49 10:19:00 -2158.677344 0.0120 MDMin: 50 10:19:00 -2158.677463 0.0180 MDMin: 51 10:19:01 -2158.677541 0.0141 MDMin: 52 10:19:01 -2158.677584 0.0085 MDMin: 53 10:19:02 -2158.677639 0.0085 MDMin: 54 10:19:02 -2158.677717 0.0088 MDMin: 55 10:19:03 -2158.677798 0.0092 MDMin: 56 10:19:03 -2158.677887 0.0137 MDMin: 57 10:19:04 -2158.677943 0.0092 MDMin: 58 10:19:04 -2158.677977 0.0077 MDMin: 59 10:19:05 -2158.678015 0.0077 MDMin: 60 10:19:05 -2158.678073 0.0080 MDMin: 61 10:19:06 -2158.678129 0.0083 MDMin: 62 10:19:06 -2158.678195 0.0125 MDMin: 63 10:19:07 -2158.678235 0.0086 MDMin: 64 10:19:07 -2158.678262 0.0070 MDMin: 65 10:19:08 -2158.678289 0.0070 MDMin: 66 10:19:08 -2158.678333 0.0073 MDMin: 67 10:19:09 -2158.678372 0.0076 MDMin: 68 10:19:09 -2158.678421 0.0096 MDMin: 69 10:19:10 -2158.678449 0.0076 MDMin: 70 10:19:10 -2158.678473 0.0064 MDMin: 71 10:19:11 -2158.678492 0.0064 MDMin: 72 10:19:12 -2158.678525 0.0067 MDMin: 73 10:19:13 -2158.678552 0.0070 MDMin: 74 10:19:13 -2158.678588 0.0079 MDMin: 75 10:19:14 -2158.678608 0.0064 MDMin: 76 10:19:14 -2158.678628 0.0059 MDMin: 77 10:19:14 -2158.678641 0.0059 MDMin: 78 10:19:15 -2158.678668 0.0062 MDMin: 79 10:19:16 -2158.678685 0.0063 MDMin: 80 10:19:16 -2158.678712 0.0063 MDMin: 81 10:19:17 -2158.678724 0.0057 MDMin: 82 10:19:17 -2158.678743 0.0055 MDMin: 83 10:19:18 -2158.678750 0.0055 MDMin: 84 10:19:18 -2158.678771 0.0056 MDMin: 85 10:19:19 -2158.678781 0.0056 MDMin: 86 10:19:20 -2158.678802 0.0054 MDMin: 87 10:19:20 -2158.678807 0.0051 MDMin: 88 10:19:20 -2158.678823 0.0051 MDMin: 89 10:19:20 -2158.678826 0.0051 MDMin: 90 10:19:21 -2158.678844 0.0052 MDMin: 91 10:19:21 -2158.678848 0.0051 MDMin: 92 10:19:21 -2158.678866 0.0050 MDMin: 93 10:19:22 -2158.678867 0.0048 MDMin: 94 10:19:23 -2158.678882 0.0048 MDMin: 95 10:19:23 -2158.678883 0.0048 MDMin: 96 10:19:23 -2158.678898 0.0048 MDMin: 97 10:19:24 -2158.678899 0.0048 MDMin: 98 10:19:24 -2158.678914 0.0047 MDMin: 99 10:19:24 -2158.678914 0.0045 MDMin: 100 10:19:25 -2158.678927 0.0045 MDMin: 101 10:19:25 -2158.678926 0.0045 MDMin: 102 10:19:26 -2158.678939 0.0045 MDMin: 103 10:19:26 -2158.678938 0.0045 MDMin: 104 10:19:27 -2158.678951 0.0044 MDMin: 105 10:19:27 -2158.678949 0.0043 MDMin: 106 10:19:27 -2158.678961 0.0043 MDMin: 107 10:19:28 -2158.678958 0.0042 MDMin: 108 10:19:29 -2158.678970 0.0042 MDMin: 109 10:19:29 -2158.678967 0.0042 MDMin: 110 10:19:30 -2158.678979 0.0041 MDMin: 111 10:19:30 -2158.678975 0.0041 MDMin: 112 10:19:31 -2158.678987 0.0041 MDMin: 113 10:19:32 -2158.678983 0.0040 MDMin: 114 10:19:32 -2158.678993 0.0040 MDMin: 115 10:19:33 -2158.678989 0.0039 MDMin: 116 10:19:33 -2158.679000 0.0039 MDMin: 117 10:19:33 -2158.678995 0.0039 MDMin: 118 10:19:34 -2158.679005 0.0038 MDMin: 119 10:19:35 -2158.679000 0.0038 MDMin: 120 10:19:36 -2158.679010 0.0038 MDMin: 121 10:19:36 -2158.679005 0.0037 MDMin: 122 10:19:37 -2158.679015 0.0037 MDMin: 123 10:19:37 -2158.679009 0.0037 MDMin: 124 10:19:38 -2158.679019 0.0036 MDMin: 125 10:19:39 -2158.679013 0.0036 MDMin: 126 10:19:39 -2158.679022 0.0036 MDMin: 127 10:19:40 -2158.679017 0.0035 MDMin: 128 10:19:40 -2158.679025 0.0026 MDMin: 129 10:19:40 -2158.679017 0.0033 MDMin: 130 10:19:41 -2158.679028 0.0027 MDMin: 131 10:19:41 -2158.679018 0.0033 MDMin: 132 10:19:42 -2158.679028 0.0026 MDMin: 133 10:19:42 -2158.679025 0.0032 MDMin: 134 10:19:43 -2158.679031 0.0028 MDMin: 135 10:19:43 -2158.679026 0.0032 MDMin: 136 10:19:44 -2158.679033 0.0025 MDMin: 137 10:19:45 -2158.679025 0.0032 MDMin: 138 10:19:45 -2158.679033 0.0026 MDMin: 139 10:19:46 -2158.679027 0.0031 MDMin: 140 10:19:46 -2158.679034 0.0025 MDMin: 141 10:19:46 -2158.679029 0.0031 MDMin: 142 10:19:47 -2158.679036 0.0026 MDMin: 143 10:19:47 -2158.679029 0.0030 MDMin: 144 10:19:48 -2158.679036 0.0024 MDMin: 145 10:19:48 -2158.679030 0.0030 MDMin: 146 10:19:49 -2158.679036 0.0025 MDMin: 147 10:19:49 -2158.679029 0.0030 MDMin: 148 10:19:50 -2158.679036 0.0024 MDMin: 149 10:19:51 -2158.679031 0.0030 MDMin: 150 10:19:51 -2158.679037 0.0024 MDMin: 151 10:19:52 -2158.679030 0.0029 MDMin: 152 10:19:52 -2158.679036 0.0024 MDMin: 153 10:19:52 -2158.679031 0.0029 MDMin: 154 10:19:53 -2158.679036 0.0024 MDMin: 155 10:19:53 -2158.679029 0.0028 MDMin: 156 10:19:54 -2158.679035 0.0023 MDMin: 157 10:19:54 -2158.679030 0.0028 MDMin: 158 10:19:55 -2158.679036 0.0023 MDMin: 159 10:19:56 -2158.679028 0.0028 MDMin: 160 10:19:56 -2158.679034 0.0023 MDMin: 161 10:19:57 -2158.679029 0.0028 MDMin: 162 10:19:58 -2158.679034 0.0023 MDMin: 163 10:19:58 -2158.679027 0.0028 MDMin: 164 10:19:59 -2158.679032 0.0022 MDMin: 165 10:19:59 -2158.679028 0.0028 MDMin: 166 10:20:00 -2158.679033 0.0022 MDMin: 167 10:20:00 -2158.679025 0.0027 MDMin: 168 10:20:00 -2158.679030 0.0022 MDMin: 169 10:20:01 -2158.679026 0.0027 MDMin: 170 10:20:02 -2158.679031 0.0022 MDMin: 171 10:20:02 -2158.679024 0.0027 MDMin: 172 10:20:03 -2158.679028 0.0022 MDMin: 173 10:20:03 -2158.679025 0.0027 MDMin: 174 10:20:04 -2158.679029 0.0022 MDMin: 175 10:20:04 -2158.679022 0.0027 MDMin: 176 10:20:05 -2158.679026 0.0021 MDMin: 177 10:20:05 -2158.679023 0.0026 MDMin: 178 10:20:06 -2158.679027 0.0021 MDMin: 179 10:20:07 -2158.679020 0.0026 MDMin: 180 10:20:07 -2158.679024 0.0021 MDMin: 181 10:20:08 -2158.679021 0.0026 MDMin: 182 10:20:08 -2158.679025 0.0025 MDMin: 183 10:20:09 -2158.679021 0.0025 MDMin: 184 10:20:09 -2158.679024 0.0022 MDMin: 185 10:20:10 -2158.679018 0.0026 MDMin: 186 10:20:11 -2158.679022 0.0021 MDMin: 187 10:20:11 -2158.679017 0.0026 MDMin: 188 10:20:12 -2158.679021 0.0021 MDMin: 189 10:20:13 -2158.679015 0.0026 MDMin: 190 10:20:13 -2158.679019 0.0021 MDMin: 191 10:20:14 -2158.679015 0.0026 MDMin: 192 10:20:14 -2158.679019 0.0021 MDMin: 193 10:20:14 -2158.679013 0.0025 MDMin: 194 10:20:14 -2158.679016 0.0021 MDMin: 195 10:20:15 -2158.679013 0.0026 MDMin: 196 10:20:15 -2158.679016 0.0021 MDMin: 197 10:20:15 -2158.679010 0.0025 MDMin: 198 10:20:15 -2158.679014 0.0021 MDMin: 199 10:20:16 -2158.679010 0.0025 MDMin: 200 10:20:16 -2158.679014 0.0021 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2158.676349 Iterations: 15 Function evaluations: 30 Formation Energy: 2.4899316892692696 Migration Energy: 0.7956454562954605 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 10:20:18 -3431.941835 0.8741 MDMin: 1 10:20:18 -3432.064119 0.7989 MDMin: 2 10:20:19 -3432.339248 0.5734 MDMin: 3 10:20:19 -3432.562725 0.2805 MDMin: 4 10:20:20 -3432.674819 0.2335 MDMin: 5 10:20:21 -3432.725933 0.3375 MDMin: 6 10:20:21 -3432.736109 0.1538 MDMin: 7 10:20:22 -3432.748396 0.1242 MDMin: 8 10:20:23 -3432.758158 0.1896 MDMin: 9 10:20:23 -3432.765089 0.2520 MDMin: 10 10:20:24 -3432.767608 0.1471 MDMin: 11 10:20:24 -3432.769806 0.0684 MDMin: 12 10:20:25 -3432.772126 0.0599 MDMin: 13 10:20:25 -3432.774735 0.0752 MDMin: 14 10:20:26 -3432.776953 0.1334 MDMin: 15 10:20:26 -3432.778048 0.0863 MDMin: 16 10:20:27 -3432.778611 0.0358 MDMin: 17 10:20:28 -3432.779364 0.0327 MDMin: 18 10:20:28 -3432.780404 0.0287 MDMin: 19 10:20:29 -3432.781464 0.0381 MDMin: 20 10:20:29 -3432.782539 0.1015 MDMin: 21 10:20:30 -3432.783070 0.1110 MDMin: 22 10:20:30 -3432.783194 0.0670 MDMin: 23 10:20:31 -3432.783424 0.0195 MDMin: 24 10:20:31 -3432.783758 0.0189 MDMin: 25 10:20:32 -3432.784174 0.0188 MDMin: 26 10:20:33 -3432.784659 0.0338 MDMin: 27 10:20:33 -3432.785130 0.0667 MDMin: 28 10:20:34 -3432.785410 0.0516 MDMin: 29 10:20:34 -3432.785541 0.0150 MDMin: 30 10:20:34 -3432.785730 0.0148 MDMin: 31 10:20:35 -3432.786006 0.0149 MDMin: 32 10:20:36 -3432.786320 0.0151 MDMin: 33 10:20:36 -3432.786689 0.0169 MDMin: 34 10:20:37 -3432.786941 0.0269 MDMin: 35 10:20:37 -3432.787189 0.0138 MDMin: 36 10:20:38 -3432.787305 0.0113 MDMin: 37 10:20:38 -3432.787412 0.0118 MDMin: 38 10:20:39 -3432.787608 0.0117 MDMin: 39 10:20:40 -3432.787800 0.0123 MDMin: 40 10:20:40 -3432.788016 0.0196 MDMin: 41 10:20:41 -3432.788144 0.0159 MDMin: 42 10:20:41 -3432.788200 0.0099 MDMin: 43 10:20:42 -3432.788290 0.0102 MDMin: 44 10:20:42 -3432.788414 0.0103 MDMin: 45 10:20:43 -3432.788572 0.0108 MDMin: 46 10:20:43 -3432.788735 0.0122 MDMin: 47 10:20:44 -3432.788868 0.0205 MDMin: 48 10:20:44 -3432.788992 0.0174 MDMin: 49 10:20:45 -3432.789093 0.0072 MDMin: 50 10:20:45 -3432.789147 0.0080 MDMin: 51 10:20:46 -3432.789236 0.0084 MDMin: 52 10:20:46 -3432.789324 0.0085 MDMin: 53 10:20:47 -3432.789441 0.0110 MDMin: 54 10:20:48 -3432.789518 0.0139 MDMin: 55 10:20:48 -3432.789567 0.0076 MDMin: 56 10:20:49 -3432.789604 0.0078 MDMin: 57 10:20:49 -3432.789674 0.0078 MDMin: 58 10:20:49 -3432.789746 0.0084 MDMin: 59 10:20:50 -3432.789833 0.0094 MDMin: 60 10:20:51 -3432.789899 0.0127 MDMin: 61 10:20:51 -3432.789948 0.0073 MDMin: 62 10:20:52 -3432.789972 0.0070 MDMin: 63 10:20:52 -3432.790028 0.0072 MDMin: 64 10:20:53 -3432.790074 0.0077 MDMin: 65 10:20:54 -3432.790140 0.0090 MDMin: 66 10:20:54 -3432.790169 0.0145 MDMin: 67 10:20:55 -3432.790243 0.0059 MDMin: 68 10:20:55 -3432.790268 0.0059 MDMin: 69 10:20:56 -3432.790296 0.0061 MDMin: 70 10:20:57 -3432.790331 0.0063 MDMin: 71 10:20:57 -3432.790369 0.0067 MDMin: 72 10:20:58 -3432.790409 0.0093 MDMin: 73 10:20:58 -3432.790434 0.0058 MDMin: 74 10:20:59 -3432.790449 0.0056 MDMin: 75 10:20:59 -3432.790470 0.0057 MDMin: 76 10:21:00 -3432.790495 0.0060 MDMin: 77 10:21:00 -3432.790523 0.0062 MDMin: 78 10:21:00 -3432.790550 0.0064 MDMin: 79 10:21:01 -3432.790570 0.0054 MDMin: 80 10:21:01 -3432.790581 0.0053 MDMin: 81 10:21:01 -3432.790598 0.0053 MDMin: 82 10:21:02 -3432.790615 0.0055 MDMin: 83 10:21:02 -3432.790635 0.0056 MDMin: 84 10:21:03 -3432.790654 0.0054 MDMin: 85 10:21:04 -3432.790666 0.0050 MDMin: 86 10:21:04 -3432.790677 0.0050 MDMin: 87 10:21:05 -3432.790690 0.0050 MDMin: 88 10:21:06 -3432.790704 0.0052 MDMin: 89 10:21:06 -3432.790719 0.0052 MDMin: 90 10:21:07 -3432.790733 0.0050 MDMin: 91 10:21:07 -3432.790742 0.0047 MDMin: 92 10:21:08 -3432.790752 0.0047 MDMin: 93 10:21:08 -3432.790762 0.0048 MDMin: 94 10:21:09 -3432.790774 0.0049 MDMin: 95 10:21:10 -3432.790784 0.0049 MDMin: 96 10:21:10 -3432.790796 0.0047 MDMin: 97 10:21:11 -3432.790802 0.0045 MDMin: 98 10:21:11 -3432.790812 0.0045 MDMin: 99 10:21:11 -3432.790818 0.0046 MDMin: 100 10:21:11 -3432.790828 0.0046 MDMin: 101 10:21:12 -3432.790835 0.0046 MDMin: 102 10:21:12 -3432.790845 0.0045 MDMin: 103 10:21:12 -3432.790850 0.0043 MDMin: 104 10:21:13 -3432.790858 0.0043 MDMin: 105 10:21:13 -3432.790862 0.0043 MDMin: 106 10:21:14 -3432.790871 0.0044 MDMin: 107 10:21:14 -3432.790875 0.0044 MDMin: 108 10:21:15 -3432.790883 0.0043 MDMin: 109 10:21:15 -3432.790886 0.0042 MDMin: 110 10:21:16 -3432.790894 0.0041 MDMin: 111 10:21:16 -3432.790896 0.0041 MDMin: 112 10:21:17 -3432.790903 0.0041 MDMin: 113 10:21:18 -3432.790905 0.0041 MDMin: 114 10:21:18 -3432.790912 0.0040 MDMin: 115 10:21:19 -3432.790914 0.0039 MDMin: 116 10:21:19 -3432.790920 0.0039 MDMin: 117 10:21:19 -3432.790921 0.0039 MDMin: 118 10:21:20 -3432.790927 0.0038 MDMin: 119 10:21:20 -3432.790928 0.0038 MDMin: 120 10:21:21 -3432.790934 0.0038 MDMin: 121 10:21:21 -3432.790934 0.0037 MDMin: 122 10:21:22 -3432.790939 0.0037 MDMin: 123 10:21:23 -3432.790939 0.0037 MDMin: 124 10:21:23 -3432.790944 0.0037 MDMin: 125 10:21:24 -3432.790944 0.0036 MDMin: 126 10:21:24 -3432.790949 0.0036 MDMin: 127 10:21:25 -3432.790949 0.0036 MDMin: 128 10:21:25 -3432.790953 0.0036 MDMin: 129 10:21:25 -3432.790953 0.0035 MDMin: 130 10:21:26 -3432.790957 0.0035 MDMin: 131 10:21:27 -3432.790956 0.0035 MDMin: 132 10:21:27 -3432.790961 0.0035 MDMin: 133 10:21:28 -3432.790960 0.0035 MDMin: 134 10:21:28 -3432.790964 0.0034 MDMin: 135 10:21:29 -3432.790963 0.0034 MDMin: 136 10:21:29 -3432.790967 0.0034 MDMin: 137 10:21:30 -3432.790965 0.0034 MDMin: 138 10:21:30 -3432.790969 0.0033 MDMin: 139 10:21:31 -3432.790967 0.0033 MDMin: 140 10:21:32 -3432.790971 0.0033 MDMin: 141 10:21:32 -3432.790969 0.0033 MDMin: 142 10:21:33 -3432.790973 0.0033 MDMin: 143 10:21:34 -3432.790971 0.0032 MDMin: 144 10:21:34 -3432.790975 0.0032 MDMin: 145 10:21:35 -3432.790973 0.0032 MDMin: 146 10:21:35 -3432.790976 0.0032 MDMin: 147 10:21:36 -3432.790974 0.0031 MDMin: 148 10:21:37 -3432.790977 0.0031 MDMin: 149 10:21:37 -3432.790975 0.0031 MDMin: 150 10:21:37 -3432.790978 0.0031 MDMin: 151 10:21:38 -3432.790976 0.0031 MDMin: 152 10:21:39 -3432.790979 0.0030 MDMin: 153 10:21:39 -3432.790976 0.0030 MDMin: 154 10:21:39 -3432.790980 0.0030 MDMin: 155 10:21:40 -3432.790977 0.0030 MDMin: 156 10:21:40 -3432.790980 0.0030 MDMin: 157 10:21:41 -3432.790977 0.0029 MDMin: 158 10:21:41 -3432.790980 0.0029 MDMin: 159 10:21:41 -3432.790978 0.0029 MDMin: 160 10:21:41 -3432.790981 0.0029 MDMin: 161 10:21:42 -3432.790978 0.0029 MDMin: 162 10:21:42 -3432.790981 0.0029 MDMin: 163 10:21:43 -3432.790978 0.0028 MDMin: 164 10:21:44 -3432.790981 0.0028 MDMin: 165 10:21:44 -3432.790978 0.0028 MDMin: 166 10:21:44 -3432.790981 0.0028 MDMin: 167 10:21:45 -3432.790977 0.0028 MDMin: 168 10:21:45 -3432.790980 0.0028 MDMin: 169 10:21:46 -3432.790977 0.0028 MDMin: 170 10:21:46 -3432.790980 0.0027 MDMin: 171 10:21:47 -3432.790977 0.0027 MDMin: 172 10:21:47 -3432.790980 0.0027 MDMin: 173 10:21:48 -3432.790976 0.0027 MDMin: 174 10:21:48 -3432.790979 0.0027 MDMin: 175 10:21:49 -3432.790976 0.0027 MDMin: 176 10:21:49 -3432.790979 0.0027 MDMin: 177 10:21:50 -3432.790975 0.0027 MDMin: 178 10:21:50 -3432.790978 0.0027 MDMin: 179 10:21:51 -3432.790975 0.0026 MDMin: 180 10:21:51 -3432.790978 0.0026 MDMin: 181 10:21:51 -3432.790974 0.0026 MDMin: 182 10:21:52 -3432.790977 0.0026 MDMin: 183 10:21:52 -3432.790974 0.0026 MDMin: 184 10:21:52 -3432.790976 0.0026 MDMin: 185 10:21:53 -3432.790973 0.0026 MDMin: 186 10:21:53 -3432.790976 0.0026 MDMin: 187 10:21:54 -3432.790972 0.0026 MDMin: 188 10:21:55 -3432.790975 0.0026 MDMin: 189 10:21:55 -3432.790971 0.0025 MDMin: 190 10:21:56 -3432.790974 0.0025 MDMin: 191 10:21:56 -3432.790971 0.0025 MDMin: 192 10:21:57 -3432.790973 0.0025 MDMin: 193 10:21:57 -3432.790970 0.0025 MDMin: 194 10:21:58 -3432.790973 0.0025 MDMin: 195 10:21:58 -3432.790969 0.0025 MDMin: 196 10:21:59 -3432.790972 0.0025 MDMin: 197 10:21:59 -3432.790968 0.0025 MDMin: 198 10:22:00 -3432.790971 0.0025 MDMin: 199 10:22:00 -3432.790967 0.0025 MDMin: 200 10:22:01 -3432.790970 0.0025 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3432.788465 Iterations: 15 Function evaluations: 30 Formation Energy: 2.4886240315886425 Migration Energy: 0.7876883957696919 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.8188993952226156, 2.4952706736951313] [6, 0.7956454562954605, 2.4899316892692696] [7, 0.7876883957696919, 2.4886240315886425] [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: [0.8188993952226156, 0.7956454562954605] Fitting Results: (array([0.76370323, 6.89952034]), 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: [0.7956454562954605, 0.7876883957696919] Fitting Results: (array([0.77415513, 4.64191103]), 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: [0.8188993952226156, 0.7956454562954605, 0.7876883957696919] Fitting Results: (array([0.76838879, 6.24421765]), array([4.23715469e-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: [2.4952706736951313, 2.4899316892692696] Fitting Results: (array([2.48259792, 1.58409428]), 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: [2.4899316892692696, 2.4886240315886425] Fitting Results: (array([2.48639998, 0.76284836]), 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: [2.4952706736951313, 2.4899316892692696, 2.4886240315886425] Fitting Results: (array([2.48430238, 1.34571616]), array([5.60690488e-07]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.7741551274738964, 0.005766335839543002] Vacancy Formation Energy: [2.48639998387986, 0.002097608176208521] 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" 0.7741551274738964 "source-unit" "eV" "source-std-uncert-value" 0.005766335839543002 } "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" 3.029869452118874 "source-unit" "angstrom" } "host-b" { "source-value" 3.029869452118874 "source-unit" "angstrom" } "host-c" { "source-value" 3.029869452118874 "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" 2.48639998387986 "source-unit" "eV" "source-std-uncert-value" 0.002097608176208521 } "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" 3.029869452118874 "source-unit" "angstrom" } "host-b" { "source-value" 3.029869452118874 "source-unit" "angstrom" } "host-c" { "source-value" 3.029869452118874 "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" -10.03230591992627 "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" 3.029869452118874 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.029869452118874 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.029869452118874 "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" ] } } ]