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: W Sim_LAMMPS_EAM_BonnyCastinBullens_2013_FeCrW__SM_699257350704_001 bcc [3.16519995033741] 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 13:37:42 -2210.558348 1.6341 MDMin: 1 13:37:46 -2210.782152 0.7370 MDMin: 2 13:37:50 -2210.975895 0.3915 MDMin: 3 13:37:55 -2211.004943 0.1623 MDMin: 4 13:38:00 -2211.018719 0.1306 MDMin: 5 13:38:04 -2211.023555 0.1449 MDMin: 6 13:38:08 -2211.025382 0.0534 MDMin: 7 13:38:12 -2211.027408 0.0483 MDMin: 8 13:38:17 -2211.028222 0.1264 MDMin: 9 13:38:21 -2211.028560 0.0390 MDMin: 10 13:38:25 -2211.028712 0.0211 MDMin: 11 13:38:30 -2211.028962 0.0277 MDMin: 12 13:38:34 -2211.029145 0.0759 MDMin: 13 13:38:38 -2211.029193 0.0365 MDMin: 14 13:38:42 -2211.029223 0.0094 MDMin: 15 13:38:47 -2211.029295 0.0100 MDMin: 16 13:38:51 -2211.029379 0.0385 MDMin: 17 13:38:55 -2211.029407 0.0640 MDMin: 18 13:38:59 -2211.029416 0.0048 MDMin: 19 13:39:03 -2211.029436 0.0057 MDMin: 20 13:39:07 -2211.029462 0.0157 MDMin: 21 13:39:11 -2211.029475 0.0240 MDMin: 22 13:39:15 -2211.029479 0.0030 MDMin: 23 13:39:20 -2211.029490 0.0047 MDMin: 24 13:39:24 -2211.029492 0.0259 MDMin: 25 13:39:28 -2211.029533 0.0166 MDMin: 26 13:39:32 -2211.029553 0.0126 MDMin: 27 13:39:36 -2211.029578 0.0073 MDMin: 28 13:39:40 -2211.029595 0.0102 MDMin: 29 13:39:44 -2211.029599 0.0039 MDMin: 30 13:39:48 -2211.029603 0.0033 MDMin: 31 13:39:52 -2211.029610 0.0023 MDMin: 32 13:39:56 -2211.029617 0.0046 MDMin: 33 13:40:00 -2211.029619 0.0026 MDMin: 34 13:40:04 -2211.029620 0.0247 MDMin: 35 13:40:08 -2211.029663 0.0138 MDMin: 36 13:40:11 -2211.029703 0.0045 MDMin: 37 13:40:15 -2211.029715 0.0057 MDMin: 38 13:40:19 -2211.029717 0.0018 MDMin: 39 13:40:23 -2211.029715 0.0245 MDMin: 40 13:40:27 -2211.029754 0.0147 MDMin: 41 13:40:31 -2211.029794 0.0052 MDMin: 42 13:40:34 -2211.029802 0.0052 MDMin: 43 13:40:38 -2211.029803 0.0030 MDMin: 44 13:40:42 -2211.029806 0.0021 MDMin: 45 13:40:46 -2211.029805 0.0243 MDMin: 46 13:40:50 -2211.029840 0.0153 MDMin: 47 13:40:53 -2211.029875 0.0068 MDMin: 48 13:40:57 -2211.029881 0.0053 MDMin: 49 13:41:01 -2211.029883 0.0047 MDMin: 50 13:41:05 -2211.029887 0.0032 MDMin: 51 13:41:09 -2211.029883 0.0238 MDMin: 52 13:41:13 -2211.029913 0.0159 MDMin: 53 13:41:16 -2211.029948 0.0069 MDMin: 54 13:41:20 -2211.029955 0.0050 MDMin: 55 13:41:24 -2211.029957 0.0044 MDMin: 56 13:41:28 -2211.029959 0.0030 MDMin: 57 13:41:32 -2211.029953 0.0240 MDMin: 58 13:41:35 -2211.029984 0.0159 MDMin: 59 13:41:39 -2211.030019 0.0065 MDMin: 60 13:41:43 -2211.030027 0.0045 MDMin: 61 13:41:47 -2211.030027 0.0037 MDMin: 62 13:41:51 -2211.030028 0.0023 MDMin: 63 13:41:54 -2211.030021 0.0242 MDMin: 64 13:41:58 -2211.030055 0.0151 MDMin: 65 13:42:02 -2211.030087 0.0062 MDMin: 66 13:42:06 -2211.030092 0.0061 MDMin: 67 13:42:10 -2211.030092 0.0039 MDMin: 68 13:42:13 -2211.030092 0.0024 MDMin: 69 13:42:17 -2211.030082 0.0245 MDMin: 70 13:42:21 -2211.030113 0.0161 MDMin: 71 13:42:25 -2211.030146 0.0070 MDMin: 72 13:42:29 -2211.030152 0.0065 MDMin: 73 13:42:32 -2211.030152 0.0044 MDMin: 74 13:42:36 -2211.030152 0.0027 MDMin: 75 13:42:40 -2211.030144 0.0245 MDMin: 76 13:42:44 -2211.030174 0.0164 MDMin: 77 13:42:48 -2211.030206 0.0071 MDMin: 78 13:42:52 -2211.030211 0.0066 MDMin: 79 13:42:56 -2211.030212 0.0044 MDMin: 80 13:43:00 -2211.030210 0.0027 MDMin: 81 13:43:03 -2211.030200 0.0244 MDMin: 82 13:43:07 -2211.030230 0.0163 MDMin: 83 13:43:11 -2211.030262 0.0070 MDMin: 84 13:43:15 -2211.030266 0.0052 MDMin: 85 13:43:19 -2211.030266 0.0043 MDMin: 86 13:43:23 -2211.030264 0.0027 MDMin: 87 13:43:27 -2211.030254 0.0245 MDMin: 88 13:43:30 -2211.030284 0.0161 MDMin: 89 13:43:34 -2211.030314 0.0068 MDMin: 90 13:43:38 -2211.030318 0.0048 MDMin: 91 13:43:42 -2211.030317 0.0042 MDMin: 92 13:43:46 -2211.030314 0.0026 MDMin: 93 13:43:50 -2211.030304 0.0245 MDMin: 94 13:43:53 -2211.030335 0.0159 MDMin: 95 13:43:57 -2211.030365 0.0066 MDMin: 96 13:44:01 -2211.030367 0.0045 MDMin: 97 13:44:05 -2211.030366 0.0040 MDMin: 98 13:44:09 -2211.030362 0.0025 MDMin: 99 13:44:12 -2211.030351 0.0245 MDMin: 100 13:44:16 -2211.030382 0.0157 MDMin: 101 13:44:20 -2211.030411 0.0064 MDMin: 102 13:44:24 -2211.030412 0.0044 MDMin: 103 13:44:28 -2211.030411 0.0039 MDMin: 104 13:44:32 -2211.030406 0.0024 MDMin: 105 13:44:35 -2211.030396 0.0246 MDMin: 106 13:44:39 -2211.030428 0.0155 MDMin: 107 13:44:43 -2211.030456 0.0063 MDMin: 108 13:44:47 -2211.030456 0.0043 MDMin: 109 13:44:51 -2211.030455 0.0038 MDMin: 110 13:44:55 -2211.030449 0.0024 MDMin: 111 13:44:58 -2211.030437 0.0247 MDMin: 112 13:45:02 -2211.030469 0.0155 MDMin: 113 13:45:06 -2211.030496 0.0062 MDMin: 114 13:45:10 -2211.030496 0.0043 MDMin: 115 13:45:14 -2211.030494 0.0038 MDMin: 116 13:45:18 -2211.030488 0.0024 MDMin: 117 13:45:21 -2211.030478 0.0247 MDMin: 118 13:45:25 -2211.030510 0.0155 MDMin: 119 13:45:29 -2211.030536 0.0062 MDMin: 120 13:45:33 -2211.030536 0.0043 MDMin: 121 13:45:37 -2211.030534 0.0038 MDMin: 122 13:45:40 -2211.030527 0.0241 MDMin: 123 13:45:44 -2211.030555 0.0157 MDMin: 124 13:45:48 -2211.030582 0.0061 MDMin: 125 13:45:52 -2211.030578 0.0043 MDMin: 126 13:45:56 -2211.030575 0.0234 MDMin: 127 13:46:00 -2211.030608 0.0130 MDMin: 128 13:46:04 -2211.030628 0.0047 MDMin: 129 13:46:07 -2211.030622 0.0234 MDMin: 130 13:46:11 -2211.030645 0.0167 MDMin: 131 13:46:15 -2211.030672 0.0073 MDMin: 132 13:46:19 -2211.030665 0.0220 MDMin: 133 13:46:23 -2211.030683 0.0172 MDMin: 134 13:46:26 -2211.030711 0.0078 MDMin: 135 13:46:30 -2211.030702 0.0231 MDMin: 136 13:46:34 -2211.030721 0.0180 MDMin: 137 13:46:38 -2211.030751 0.0080 MDMin: 138 13:46:42 -2211.030746 0.0230 MDMin: 139 13:46:46 -2211.030765 0.0179 MDMin: 140 13:46:49 -2211.030795 0.0080 MDMin: 141 13:46:53 -2211.030783 0.0233 MDMin: 142 13:46:57 -2211.030802 0.0181 MDMin: 143 13:47:01 -2211.030832 0.0080 MDMin: 144 13:47:05 -2211.030825 0.0231 MDMin: 145 13:47:08 -2211.030844 0.0180 MDMin: 146 13:47:12 -2211.030873 0.0080 MDMin: 147 13:47:16 -2211.030864 0.0223 MDMin: 148 13:47:20 -2211.030881 0.0173 MDMin: 149 13:47:24 -2211.030906 0.0076 MDMin: 150 13:47:28 -2211.030898 0.0219 MDMin: 151 13:47:31 -2211.030914 0.0170 MDMin: 152 13:47:35 -2211.030938 0.0075 MDMin: 153 13:47:39 -2211.030924 0.0223 MDMin: 154 13:47:43 -2211.030941 0.0173 MDMin: 155 13:47:47 -2211.030965 0.0076 MDMin: 156 13:47:50 -2211.030955 0.0225 MDMin: 157 13:47:54 -2211.030972 0.0175 MDMin: 158 13:47:58 -2211.030996 0.0077 MDMin: 159 13:48:02 -2211.030982 0.0226 MDMin: 160 13:48:06 -2211.030999 0.0176 MDMin: 161 13:48:10 -2211.031023 0.0077 MDMin: 162 13:48:13 -2211.031012 0.0227 MDMin: 163 13:48:17 -2211.031029 0.0176 MDMin: 164 13:48:21 -2211.031052 0.0077 MDMin: 165 13:48:25 -2211.031036 0.0227 MDMin: 166 13:48:29 -2211.031053 0.0176 MDMin: 167 13:48:32 -2211.031077 0.0078 MDMin: 168 13:48:36 -2211.031065 0.0227 MDMin: 169 13:48:40 -2211.031081 0.0176 MDMin: 170 13:48:44 -2211.031104 0.0078 MDMin: 171 13:48:48 -2211.031087 0.0228 MDMin: 172 13:48:51 -2211.031104 0.0177 MDMin: 173 13:48:55 -2211.031127 0.0078 MDMin: 174 13:48:59 -2211.031114 0.0228 MDMin: 175 13:49:03 -2211.031130 0.0177 MDMin: 176 13:49:07 -2211.031153 0.0078 MDMin: 177 13:49:11 -2211.031134 0.0228 MDMin: 178 13:49:14 -2211.031151 0.0177 MDMin: 179 13:49:18 -2211.031173 0.0078 MDMin: 180 13:49:22 -2211.031159 0.0229 MDMin: 181 13:49:26 -2211.031175 0.0178 MDMin: 182 13:49:30 -2211.031197 0.0078 MDMin: 183 13:49:33 -2211.031178 0.0230 MDMin: 184 13:49:37 -2211.031194 0.0178 MDMin: 185 13:49:41 -2211.031216 0.0078 MDMin: 186 13:49:45 -2211.031201 0.0230 MDMin: 187 13:49:49 -2211.031217 0.0179 MDMin: 188 13:49:52 -2211.031239 0.0078 MDMin: 189 13:49:56 -2211.031218 0.0231 MDMin: 190 13:50:00 -2211.031235 0.0179 MDMin: 191 13:50:04 -2211.031257 0.0078 MDMin: 192 13:50:08 -2211.031240 0.0231 MDMin: 193 13:50:12 -2211.031257 0.0180 MDMin: 194 13:50:15 -2211.031278 0.0079 MDMin: 195 13:50:19 -2211.031257 0.0232 MDMin: 196 13:50:23 -2211.031273 0.0180 MDMin: 197 13:50:27 -2211.031294 0.0079 MDMin: 198 13:50:31 -2211.031278 0.0232 MDMin: 199 13:50:35 -2211.031294 0.0180 MDMin: 200 13:50:38 -2211.031315 0.0079 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2211.018477 Iterations: 16 Function evaluations: 32 Formation Energy: 3.6323597528207756 Migration Energy: 1.4497503011557455 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 13:50:58 -3830.359260 1.6352 MDMin: 1 13:51:02 -3830.583356 0.7368 MDMin: 2 13:51:06 -3830.777308 0.3920 MDMin: 3 13:51:10 -3830.806163 0.1628 MDMin: 4 13:51:13 -3830.819586 0.1300 MDMin: 5 13:51:17 -3830.824410 0.1422 MDMin: 6 13:51:21 -3830.826195 0.0546 MDMin: 7 13:51:25 -3830.828326 0.0478 MDMin: 8 13:51:29 -3830.829348 0.1235 MDMin: 9 13:51:32 -3830.829732 0.0439 MDMin: 10 13:51:36 -3830.829889 0.0192 MDMin: 11 13:51:40 -3830.830263 0.0131 MDMin: 12 13:51:44 -3830.830652 0.0544 MDMin: 13 13:51:48 -3830.830775 0.0894 MDMin: 14 13:51:52 -3830.830814 0.0157 MDMin: 15 13:51:55 -3830.830897 0.0164 MDMin: 16 13:51:59 -3830.830995 0.0450 MDMin: 17 13:52:03 -3830.831039 0.0388 MDMin: 18 13:52:07 -3830.831058 0.0050 MDMin: 19 13:52:11 -3830.831111 0.0054 MDMin: 20 13:52:15 -3830.831180 0.0090 MDMin: 21 13:52:18 -3830.831205 0.0263 MDMin: 22 13:52:22 -3830.831238 0.0207 MDMin: 23 13:52:26 -3830.831307 0.0083 MDMin: 24 13:52:30 -3830.831356 0.0103 MDMin: 25 13:52:34 -3830.831368 0.0068 MDMin: 26 13:52:37 -3830.831373 0.0026 MDMin: 27 13:52:41 -3830.831388 0.0023 MDMin: 28 13:52:45 -3830.831405 0.0052 MDMin: 29 13:52:49 -3830.831408 0.0254 MDMin: 30 13:52:53 -3830.831434 0.0196 MDMin: 31 13:52:57 -3830.831484 0.0081 MDMin: 32 13:53:00 -3830.831514 0.0058 MDMin: 33 13:53:04 -3830.831519 0.0058 MDMin: 34 13:53:08 -3830.831521 0.0018 MDMin: 35 13:53:12 -3830.831525 0.0248 MDMin: 36 13:53:16 -3830.831571 0.0133 MDMin: 37 13:53:20 -3830.831606 0.0064 MDMin: 38 13:53:23 -3830.831612 0.0044 MDMin: 39 13:53:27 -3830.831614 0.0040 MDMin: 40 13:53:31 -3830.831619 0.0025 MDMin: 41 13:53:35 -3830.831613 0.0249 MDMin: 42 13:53:39 -3830.831648 0.0162 MDMin: 43 13:53:42 -3830.831686 0.0072 MDMin: 44 13:53:46 -3830.831695 0.0050 MDMin: 45 13:53:50 -3830.831697 0.0044 MDMin: 46 13:53:54 -3830.831701 0.0026 MDMin: 47 13:53:58 -3830.831700 0.0247 MDMin: 48 13:54:02 -3830.831733 0.0165 MDMin: 49 13:54:06 -3830.831769 0.0071 MDMin: 50 13:54:09 -3830.831778 0.0052 MDMin: 51 13:54:13 -3830.831779 0.0041 MDMin: 52 13:54:17 -3830.831781 0.0238 MDMin: 53 13:54:21 -3830.831812 0.0157 MDMin: 54 13:54:25 -3830.831848 0.0062 MDMin: 55 13:54:29 -3830.831855 0.0038 MDMin: 56 13:54:32 -3830.831852 0.0233 MDMin: 57 13:54:36 -3830.831890 0.0130 MDMin: 58 13:54:40 -3830.831921 0.0046 MDMin: 59 13:54:44 -3830.831922 0.0030 MDMin: 60 13:54:48 -3830.831920 0.0237 MDMin: 61 13:54:52 -3830.831958 0.0130 MDMin: 62 13:54:55 -3830.831988 0.0047 MDMin: 63 13:54:59 -3830.831986 0.0238 MDMin: 64 13:55:03 -3830.832012 0.0171 MDMin: 65 13:55:07 -3830.832046 0.0074 MDMin: 66 13:55:11 -3830.832051 0.0218 MDMin: 67 13:55:15 -3830.832071 0.0172 MDMin: 68 13:55:18 -3830.832105 0.0078 MDMin: 69 13:55:22 -3830.832102 0.0233 MDMin: 70 13:55:26 -3830.832123 0.0181 MDMin: 71 13:55:30 -3830.832159 0.0081 MDMin: 72 13:55:34 -3830.832164 0.0037 MDMin: 73 13:55:38 -3830.832162 0.0235 MDMin: 74 13:55:41 -3830.832199 0.0134 MDMin: 75 13:55:45 -3830.832225 0.0049 MDMin: 76 13:55:49 -3830.832221 0.0232 MDMin: 77 13:55:53 -3830.832244 0.0166 MDMin: 78 13:55:57 -3830.832274 0.0076 MDMin: 79 13:56:01 -3830.832272 0.0216 MDMin: 80 13:56:04 -3830.832290 0.0167 MDMin: 81 13:56:08 -3830.832319 0.0077 MDMin: 82 13:56:12 -3830.832310 0.0230 MDMin: 83 13:56:16 -3830.832329 0.0179 MDMin: 84 13:56:20 -3830.832362 0.0081 MDMin: 85 13:56:24 -3830.832362 0.0033 MDMin: 86 13:56:27 -3830.832358 0.0240 MDMin: 87 13:56:31 -3830.832394 0.0135 MDMin: 88 13:56:35 -3830.832416 0.0047 MDMin: 89 13:56:39 -3830.832406 0.0240 MDMin: 90 13:56:43 -3830.832430 0.0173 MDMin: 91 13:56:46 -3830.832458 0.0075 MDMin: 92 13:56:50 -3830.832455 0.0224 MDMin: 93 13:56:54 -3830.832474 0.0176 MDMin: 94 13:56:58 -3830.832503 0.0080 MDMin: 95 13:57:02 -3830.832491 0.0235 MDMin: 96 13:57:06 -3830.832511 0.0183 MDMin: 97 13:57:09 -3830.832542 0.0080 MDMin: 98 13:57:13 -3830.832538 0.0037 MDMin: 99 13:57:17 -3830.832534 0.0238 MDMin: 100 13:57:21 -3830.832568 0.0133 MDMin: 101 13:57:25 -3830.832586 0.0047 MDMin: 102 13:57:29 -3830.832574 0.0240 MDMin: 103 13:57:32 -3830.832597 0.0171 MDMin: 104 13:57:36 -3830.832623 0.0076 MDMin: 105 13:57:40 -3830.832618 0.0044 MDMin: 106 13:57:44 -3830.832612 0.0230 MDMin: 107 13:57:48 -3830.832642 0.0131 MDMin: 108 13:57:51 -3830.832657 0.0048 MDMin: 109 13:57:55 -3830.832643 0.0240 MDMin: 110 13:57:59 -3830.832665 0.0173 MDMin: 111 13:58:03 -3830.832690 0.0076 MDMin: 112 13:58:07 -3830.832684 0.0042 MDMin: 113 13:58:11 -3830.832677 0.0233 MDMin: 114 13:58:14 -3830.832708 0.0132 MDMin: 115 13:58:18 -3830.832723 0.0047 MDMin: 116 13:58:22 -3830.832709 0.0241 MDMin: 117 13:58:26 -3830.832731 0.0172 MDMin: 118 13:58:30 -3830.832755 0.0079 MDMin: 119 13:58:34 -3830.832750 0.0049 MDMin: 120 13:58:38 -3830.832744 0.0226 MDMin: 121 13:58:42 -3830.832772 0.0130 MDMin: 122 13:58:46 -3830.832784 0.0048 MDMin: 123 13:58:49 -3830.832764 0.0241 MDMin: 124 13:58:53 -3830.832786 0.0174 MDMin: 125 13:58:57 -3830.832809 0.0079 MDMin: 126 13:59:01 -3830.832803 0.0047 MDMin: 127 13:59:05 -3830.832799 0.0040 MDMin: 128 13:59:08 -3830.832777 0.0248 MDMin: 129 13:59:12 -3830.832804 0.0159 MDMin: 130 13:59:16 -3830.832824 0.0063 MDMin: 131 13:59:20 -3830.832814 0.0039 MDMin: 132 13:59:24 -3830.832810 0.0034 MDMin: 133 13:59:27 -3830.832791 0.0251 MDMin: 134 13:59:31 -3830.832820 0.0158 MDMin: 135 13:59:35 -3830.832839 0.0060 MDMin: 136 13:59:39 -3830.832828 0.0036 MDMin: 137 13:59:43 -3830.832823 0.0032 MDMin: 138 13:59:47 -3830.832804 0.0252 MDMin: 139 13:59:50 -3830.832834 0.0157 MDMin: 140 13:59:54 -3830.832852 0.0060 MDMin: 141 13:59:58 -3830.832841 0.0036 MDMin: 142 14:00:02 -3830.832836 0.0032 MDMin: 143 14:00:06 -3830.832814 0.0254 MDMin: 144 14:00:09 -3830.832842 0.0164 MDMin: 145 14:00:13 -3830.832863 0.0064 MDMin: 146 14:00:17 -3830.832853 0.0039 MDMin: 147 14:00:21 -3830.832848 0.0034 MDMin: 148 14:00:25 -3830.832825 0.0255 MDMin: 149 14:00:29 -3830.832853 0.0167 MDMin: 150 14:00:32 -3830.832874 0.0066 MDMin: 151 14:00:36 -3830.832864 0.0038 MDMin: 152 14:00:40 -3830.832859 0.0033 MDMin: 153 14:00:44 -3830.832835 0.0256 MDMin: 154 14:00:48 -3830.832863 0.0165 MDMin: 155 14:00:51 -3830.832884 0.0063 MDMin: 156 14:00:55 -3830.832872 0.0036 MDMin: 157 14:00:59 -3830.832868 0.0032 MDMin: 158 14:01:03 -3830.832847 0.0256 MDMin: 159 14:01:07 -3830.832877 0.0162 MDMin: 160 14:01:10 -3830.832896 0.0060 MDMin: 161 14:01:14 -3830.832882 0.0036 MDMin: 162 14:01:18 -3830.832877 0.0028 MDMin: 163 14:01:22 -3830.832850 0.0259 MDMin: 164 14:01:26 -3830.832880 0.0164 MDMin: 165 14:01:30 -3830.832900 0.0062 MDMin: 166 14:01:33 -3830.832888 0.0039 MDMin: 167 14:01:37 -3830.832883 0.0031 MDMin: 168 14:01:41 -3830.832866 0.0019 MDMin: 169 14:01:45 -3830.832851 0.0261 MDMin: 170 14:01:49 -3830.832883 0.0157 MDMin: 171 14:01:53 -3830.832902 0.0059 MDMin: 172 14:01:56 -3830.832892 0.0039 MDMin: 173 14:02:00 -3830.832888 0.0035 MDMin: 174 14:02:04 -3830.832871 0.0022 MDMin: 175 14:02:08 -3830.832851 0.0260 MDMin: 176 14:02:12 -3830.832881 0.0163 MDMin: 177 14:02:15 -3830.832901 0.0065 MDMin: 178 14:02:19 -3830.832894 0.0044 MDMin: 179 14:02:23 -3830.832890 0.0039 MDMin: 180 14:02:27 -3830.832874 0.0025 MDMin: 181 14:02:31 -3830.832858 0.0258 MDMin: 182 14:02:34 -3830.832888 0.0163 MDMin: 183 14:02:38 -3830.832908 0.0066 MDMin: 184 14:02:42 -3830.832900 0.0044 MDMin: 185 14:02:46 -3830.832896 0.0039 MDMin: 186 14:02:50 -3830.832880 0.0251 MDMin: 187 14:02:54 -3830.832907 0.0164 MDMin: 188 14:02:57 -3830.832927 0.0065 MDMin: 189 14:03:01 -3830.832915 0.0037 MDMin: 190 14:03:05 -3830.832910 0.0033 MDMin: 191 14:03:09 -3830.832884 0.0255 MDMin: 192 14:03:13 -3830.832913 0.0163 MDMin: 193 14:03:16 -3830.832933 0.0064 MDMin: 194 14:03:20 -3830.832923 0.0041 MDMin: 195 14:03:24 -3830.832919 0.0036 MDMin: 196 14:03:28 -3830.832902 0.0022 MDMin: 197 14:03:32 -3830.832885 0.0259 MDMin: 198 14:03:36 -3830.832916 0.0161 MDMin: 199 14:03:39 -3830.832935 0.0065 MDMin: 200 14:03:43 -3830.832929 0.0046 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3830.820073 Iterations: 16 Function evaluations: 32 Formation Energy: 3.6320108118629832 Migration Energy: 1.4489328472504894 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 14:04:06 -6090.960167 1.6361 MDMin: 1 14:04:10 -6091.184434 0.7369 MDMin: 2 14:04:14 -6091.378438 0.3921 MDMin: 3 14:04:17 -6091.407267 0.1630 MDMin: 4 14:04:21 -6091.420592 0.1300 MDMin: 5 14:04:25 -6091.425274 0.1401 MDMin: 6 14:04:29 -6091.426989 0.0548 MDMin: 7 14:04:33 -6091.429096 0.0456 MDMin: 8 14:04:37 -6091.430075 0.1201 MDMin: 9 14:04:41 -6091.430499 0.0388 MDMin: 10 14:04:44 -6091.430708 0.0205 MDMin: 11 14:04:48 -6091.431077 0.0272 MDMin: 12 14:04:52 -6091.431387 0.0721 MDMin: 13 14:04:56 -6091.431490 0.0400 MDMin: 14 14:05:00 -6091.431553 0.0081 MDMin: 15 14:05:04 -6091.431713 0.0108 MDMin: 16 14:05:08 -6091.431917 0.0392 MDMin: 17 14:05:11 -6091.432002 0.0679 MDMin: 18 14:05:15 -6091.432029 0.0252 MDMin: 19 14:05:19 -6091.432147 0.0123 MDMin: 20 14:05:23 -6091.432276 0.0201 MDMin: 21 14:05:27 -6091.432335 0.0415 MDMin: 22 14:05:31 -6091.432375 0.0173 MDMin: 23 14:05:35 -6091.432445 0.0082 MDMin: 24 14:05:38 -6091.432508 0.0219 MDMin: 25 14:05:42 -6091.432582 0.0133 MDMin: 26 14:05:46 -6091.432599 0.0087 MDMin: 27 14:05:50 -6091.432628 0.0058 MDMin: 28 14:05:54 -6091.432652 0.0230 MDMin: 29 14:05:58 -6091.432702 0.0137 MDMin: 30 14:06:02 -6091.432720 0.0100 MDMin: 31 14:06:05 -6091.432743 0.0069 MDMin: 32 14:06:09 -6091.432763 0.0217 MDMin: 33 14:06:13 -6091.432798 0.0134 MDMin: 34 14:06:17 -6091.432820 0.0095 MDMin: 35 14:06:21 -6091.432836 0.0185 MDMin: 36 14:06:25 -6091.432863 0.0116 MDMin: 37 14:06:29 -6091.432882 0.0177 MDMin: 38 14:06:33 -6091.432906 0.0117 MDMin: 39 14:06:37 -6091.432925 0.0179 MDMin: 40 14:06:40 -6091.432948 0.0119 MDMin: 41 14:06:44 -6091.432965 0.0182 MDMin: 42 14:06:48 -6091.432987 0.0125 MDMin: 43 14:06:52 -6091.433009 0.0184 MDMin: 44 14:06:56 -6091.433030 0.0130 MDMin: 45 14:07:00 -6091.433049 0.0189 MDMin: 46 14:07:04 -6091.433068 0.0137 MDMin: 47 14:07:08 -6091.433094 0.0190 MDMin: 48 14:07:11 -6091.433112 0.0143 MDMin: 49 14:07:15 -6091.433132 0.0187 MDMin: 50 14:07:19 -6091.433149 0.0142 MDMin: 51 14:07:23 -6091.433173 0.0189 MDMin: 52 14:07:27 -6091.433190 0.0144 MDMin: 53 14:07:31 -6091.433208 0.0189 MDMin: 54 14:07:35 -6091.433224 0.0144 MDMin: 55 14:07:38 -6091.433248 0.0190 MDMin: 56 14:07:42 -6091.433264 0.0144 MDMin: 57 14:07:46 -6091.433281 0.0190 MDMin: 58 14:07:50 -6091.433297 0.0145 MDMin: 59 14:07:54 -6091.433320 0.0191 MDMin: 60 14:07:58 -6091.433336 0.0145 MDMin: 61 14:08:02 -6091.433351 0.0191 MDMin: 62 14:08:05 -6091.433367 0.0145 MDMin: 63 14:08:09 -6091.433389 0.0191 MDMin: 64 14:08:13 -6091.433405 0.0146 MDMin: 65 14:08:17 -6091.433418 0.0192 MDMin: 66 14:08:21 -6091.433434 0.0146 MDMin: 67 14:08:25 -6091.433455 0.0192 MDMin: 68 14:08:29 -6091.433471 0.0146 MDMin: 69 14:08:33 -6091.433483 0.0192 MDMin: 70 14:08:36 -6091.433498 0.0146 MDMin: 71 14:08:40 -6091.433519 0.0193 MDMin: 72 14:08:44 -6091.433534 0.0147 MDMin: 73 14:08:48 -6091.433545 0.0193 MDMin: 74 14:08:52 -6091.433560 0.0147 MDMin: 75 14:08:56 -6091.433581 0.0193 MDMin: 76 14:09:00 -6091.433596 0.0147 MDMin: 77 14:09:04 -6091.433605 0.0194 MDMin: 78 14:09:07 -6091.433620 0.0147 MDMin: 79 14:09:11 -6091.433640 0.0069 MDMin: 80 14:09:15 -6091.433611 0.0231 MDMin: 81 14:09:19 -6091.433631 0.0184 MDMin: 82 14:09:23 -6091.433664 0.0086 MDMin: 83 14:09:27 -6091.433658 0.0029 MDMin: 84 14:09:30 -6091.433647 0.0017 MDMin: 85 14:09:34 -6091.433632 0.0263 MDMin: 86 14:09:38 -6091.433668 0.0153 MDMin: 87 14:09:42 -6091.433692 0.0055 MDMin: 88 14:09:46 -6091.433683 0.0046 MDMin: 89 14:09:50 -6091.433680 0.0027 MDMin: 90 14:09:54 -6091.433668 0.0020 MDMin: 91 14:09:57 -6091.433661 0.0256 MDMin: 92 14:10:01 -6091.433696 0.0149 MDMin: 93 14:10:05 -6091.433718 0.0052 MDMin: 94 14:10:09 -6091.433710 0.0031 MDMin: 95 14:10:13 -6091.433706 0.0028 MDMin: 96 14:10:17 -6091.433693 0.0252 MDMin: 97 14:10:21 -6091.433724 0.0156 MDMin: 98 14:10:24 -6091.433747 0.0059 MDMin: 99 14:10:28 -6091.433740 0.0036 MDMin: 100 14:10:32 -6091.433737 0.0033 MDMin: 101 14:10:36 -6091.433720 0.0252 MDMin: 102 14:10:40 -6091.433750 0.0163 MDMin: 103 14:10:44 -6091.433774 0.0064 MDMin: 104 14:10:48 -6091.433767 0.0037 MDMin: 105 14:10:51 -6091.433764 0.0033 MDMin: 106 14:10:55 -6091.433743 0.0255 MDMin: 107 14:10:59 -6091.433771 0.0168 MDMin: 108 14:11:03 -6091.433797 0.0067 MDMin: 109 14:11:07 -6091.433789 0.0036 MDMin: 110 14:11:11 -6091.433786 0.0032 MDMin: 111 14:11:15 -6091.433767 0.0257 MDMin: 112 14:11:18 -6091.433796 0.0172 MDMin: 113 14:11:22 -6091.433822 0.0069 MDMin: 114 14:11:26 -6091.433815 0.0037 MDMin: 115 14:11:30 -6091.433811 0.0033 MDMin: 116 14:11:34 -6091.433789 0.0257 MDMin: 117 14:11:38 -6091.433817 0.0173 MDMin: 118 14:11:42 -6091.433843 0.0069 MDMin: 119 14:11:46 -6091.433835 0.0036 MDMin: 120 14:11:49 -6091.433831 0.0031 MDMin: 121 14:11:53 -6091.433812 0.0259 MDMin: 122 14:11:57 -6091.433841 0.0172 MDMin: 123 14:12:01 -6091.433866 0.0069 MDMin: 124 14:12:05 -6091.433859 0.0037 MDMin: 125 14:12:09 -6091.433855 0.0032 MDMin: 126 14:12:12 -6091.433832 0.0259 MDMin: 127 14:12:16 -6091.433860 0.0172 MDMin: 128 14:12:20 -6091.433886 0.0068 MDMin: 129 14:12:24 -6091.433877 0.0035 MDMin: 130 14:12:28 -6091.433873 0.0030 MDMin: 131 14:12:32 -6091.433852 0.0260 MDMin: 132 14:12:36 -6091.433881 0.0172 MDMin: 133 14:12:40 -6091.433907 0.0069 MDMin: 134 14:12:43 -6091.433899 0.0037 MDMin: 135 14:12:47 -6091.433895 0.0032 MDMin: 136 14:12:51 -6091.433871 0.0259 MDMin: 137 14:12:55 -6091.433900 0.0172 MDMin: 138 14:12:59 -6091.433925 0.0068 MDMin: 139 14:13:03 -6091.433915 0.0034 MDMin: 140 14:13:07 -6091.433911 0.0030 MDMin: 141 14:13:11 -6091.433889 0.0261 MDMin: 142 14:13:15 -6091.433919 0.0172 MDMin: 143 14:13:19 -6091.433944 0.0068 MDMin: 144 14:13:23 -6091.433935 0.0037 MDMin: 145 14:13:27 -6091.433931 0.0032 MDMin: 146 14:13:31 -6091.433908 0.0260 MDMin: 147 14:13:34 -6091.433937 0.0172 MDMin: 148 14:13:38 -6091.433962 0.0068 MDMin: 149 14:13:42 -6091.433951 0.0037 MDMin: 150 14:13:46 -6091.433947 0.0030 MDMin: 151 14:13:50 -6091.433925 0.0261 MDMin: 152 14:13:54 -6091.433954 0.0172 MDMin: 153 14:13:58 -6091.433979 0.0068 MDMin: 154 14:14:02 -6091.433970 0.0037 MDMin: 155 14:14:05 -6091.433965 0.0032 MDMin: 156 14:14:09 -6091.433943 0.0260 MDMin: 157 14:14:13 -6091.433972 0.0171 MDMin: 158 14:14:17 -6091.433996 0.0068 MDMin: 159 14:14:21 -6091.433986 0.0038 MDMin: 160 14:14:25 -6091.433981 0.0031 MDMin: 161 14:14:29 -6091.433958 0.0261 MDMin: 162 14:14:33 -6091.433987 0.0172 MDMin: 163 14:14:37 -6091.434012 0.0068 MDMin: 164 14:14:41 -6091.434002 0.0037 MDMin: 165 14:14:45 -6091.433998 0.0032 MDMin: 166 14:14:49 -6091.433975 0.0260 MDMin: 167 14:14:52 -6091.434003 0.0172 MDMin: 168 14:14:56 -6091.434027 0.0068 MDMin: 169 14:15:00 -6091.434017 0.0037 MDMin: 170 14:15:04 -6091.434012 0.0032 MDMin: 171 14:15:08 -6091.433989 0.0261 MDMin: 172 14:15:12 -6091.434018 0.0172 MDMin: 173 14:15:16 -6091.434042 0.0068 MDMin: 174 14:15:20 -6091.434031 0.0037 MDMin: 175 14:15:24 -6091.434027 0.0032 MDMin: 176 14:15:28 -6091.434003 0.0261 MDMin: 177 14:15:32 -6091.434032 0.0173 MDMin: 178 14:15:36 -6091.434056 0.0068 MDMin: 179 14:15:40 -6091.434045 0.0036 MDMin: 180 14:15:43 -6091.434040 0.0032 MDMin: 181 14:15:47 -6091.434017 0.0261 MDMin: 182 14:15:52 -6091.434045 0.0173 MDMin: 183 14:15:55 -6091.434069 0.0069 MDMin: 184 14:15:59 -6091.434058 0.0036 MDMin: 185 14:16:03 -6091.434054 0.0032 MDMin: 186 14:16:07 -6091.434029 0.0262 MDMin: 187 14:16:11 -6091.434057 0.0173 MDMin: 188 14:16:15 -6091.434081 0.0069 MDMin: 189 14:16:19 -6091.434070 0.0036 MDMin: 190 14:16:23 -6091.434065 0.0032 MDMin: 191 14:16:27 -6091.434041 0.0262 MDMin: 192 14:16:31 -6091.434070 0.0173 MDMin: 193 14:16:35 -6091.434093 0.0069 MDMin: 194 14:16:39 -6091.434082 0.0036 MDMin: 195 14:16:43 -6091.434077 0.0032 MDMin: 196 14:16:46 -6091.434052 0.0262 MDMin: 197 14:16:50 -6091.434080 0.0174 MDMin: 198 14:16:54 -6091.434104 0.0069 MDMin: 199 14:16:58 -6091.434092 0.0036 MDMin: 200 14:17:02 -6091.434088 0.0032 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 6091.421242 Iterations: 15 Function evaluations: 30 Formation Energy: 3.631856096275442 Migration Energy: 1.4485172865734057 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 1.4497503011557455, 3.6323597528207756] [6, 1.4489328472504894, 3.6320108118629832] [7, 1.4485172865734057, 3.631856096275442] [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: [1.4497503011557455, 1.4489328472504894] Fitting Results: (array([1.44780997, 0.24254127]), 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: [1.4489328472504894, 1.4485172865734057] Fitting Results: (array([1.44781051, 0.24242566]), 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: [1.4497503011557455, 1.4489328472504894, 1.4485172865734057] Fitting Results: (array([1.44781021, 0.24250771]), array([1.11101537e-14]), 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: [3.6323597528207756, 3.6320108118629832] Fitting Results: (array([3.6315315 , 0.10353193]), 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: [3.6320108118629832, 3.631856096275442] Fitting Results: (array([3.63159296, 0.09025644]), 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: [3.6323597528207756, 3.6320108118629832, 3.631856096275442] Fitting Results: (array([3.63155905, 0.09967854]), array([1.46513531e-10]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [1.4478105062092321, 2.952723676674651e-07] Vacancy Formation Energy: [3.6315929579533237, 3.390795828650539e-05] FIRE Uncertainty: 0.0 [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-09-16:property/monovacancy-neutral-migration-energy-crystal-npt" "instance-id" 1 "vacancy-migration-energy" { "source-value" 1.4478105062092321 "source-unit" "eV" "source-std-uncert-value" 2.952723676674651e-07 } "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" 3.16519995033741 "source-unit" "angstrom" } "host-b" { "source-value" 3.16519995033741 "source-unit" "angstrom" } "host-c" { "source-value" 3.16519995033741 "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" [ "W" ] } } { "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" 3.6315929579533237 "source-unit" "eV" "source-std-uncert-value" 3.390795828650539e-05 } "host-removed-atom" { "source-value" 1 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 3.16519995033741 "source-unit" "angstrom" } "host-b" { "source-value" 3.16519995033741 "source-unit" "angstrom" } "host-c" { "source-value" 3.16519995033741 "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" [ "W" ] } "reservoir-cohesive-potential-energy" { "source-value" -17.800004717811305 "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" 3.16519995033741 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.16519995033741 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.16519995033741 "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" [ "W" ] } } ]