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: Fe model_Fe_PF_chiesa_quinticsplines__MO_140444321607_001 bcc [2.86650456488] 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 22:49:19 -3453.850709 0.7770 MDMin: 1 22:49:19 -3453.939368 0.6381 MDMin: 2 22:49:19 -3454.096544 0.3982 MDMin: 3 22:49:19 -3454.188494 0.2363 MDMin: 4 22:49:19 -3454.213984 0.3550 MDMin: 5 22:49:19 -3454.217012 0.2222 MDMin: 6 22:49:20 -3454.220856 0.1183 MDMin: 7 22:49:20 -3454.221918 0.0954 MDMin: 8 22:49:20 -3454.223440 0.0825 MDMin: 9 22:49:20 -3454.224211 0.0625 MDMin: 10 22:49:20 -3454.224559 0.0580 MDMin: 11 22:49:20 -3454.224970 0.0669 MDMin: 12 22:49:20 -3454.225327 0.0498 MDMin: 13 22:49:21 -3454.225525 0.0365 MDMin: 14 22:49:21 -3454.225632 0.0554 MDMin: 15 22:49:21 -3454.225747 0.0395 MDMin: 16 22:49:21 -3454.225860 0.0502 MDMin: 17 22:49:21 -3454.225932 0.0366 MDMin: 18 22:49:21 -3454.225975 0.0410 MDMin: 19 22:49:21 -3454.226009 0.0355 MDMin: 20 22:49:21 -3454.226047 0.0405 MDMin: 21 22:49:21 -3454.226073 0.0337 MDMin: 22 22:49:22 -3454.226094 0.0366 MDMin: 23 22:49:22 -3454.226108 0.0314 MDMin: 24 22:49:22 -3454.226119 0.0349 MDMin: 25 22:49:22 -3454.226130 0.0258 MDMin: 26 22:49:22 -3454.226142 0.0398 MDMin: 27 22:49:22 -3454.226148 0.0299 MDMin: 28 22:49:22 -3454.226151 0.0366 MDMin: 29 22:49:22 -3454.226153 0.0309 MDMin: 30 22:49:23 -3454.226157 0.0203 MDMin: 31 22:49:23 -3454.226162 0.0213 MDMin: 32 22:49:23 -3454.226162 0.0482 MDMin: 33 22:49:23 -3454.226163 0.0422 MDMin: 34 22:49:23 -3454.226161 0.0247 MDMin: 35 22:49:23 -3454.226161 0.0247 MDMin: 36 22:49:23 -3454.226160 0.0247 MDMin: 37 22:49:23 -3454.226159 0.0246 MDMin: 38 22:49:23 -3454.226155 0.0477 MDMin: 39 22:49:24 -3454.226155 0.0418 MDMin: 40 22:49:24 -3454.226154 0.0278 MDMin: 41 22:49:24 -3454.226153 0.0260 MDMin: 42 22:49:24 -3454.226152 0.0251 MDMin: 43 22:49:24 -3454.226149 0.0421 MDMin: 44 22:49:24 -3454.226149 0.0366 MDMin: 45 22:49:24 -3454.226147 0.0336 MDMin: 46 22:49:24 -3454.226147 0.0318 MDMin: 47 22:49:24 -3454.226145 0.0363 MDMin: 48 22:49:25 -3454.226145 0.0306 MDMin: 49 22:49:25 -3454.226144 0.0363 MDMin: 50 22:49:25 -3454.226143 0.0326 MDMin: 51 22:49:25 -3454.226143 0.0338 MDMin: 52 22:49:25 -3454.226141 0.0372 MDMin: 53 22:49:25 -3454.226141 0.0366 MDMin: 54 22:49:25 -3454.226139 0.0401 MDMin: 55 22:49:26 -3454.226139 0.0381 MDMin: 56 22:49:26 -3454.226137 0.0361 MDMin: 57 22:49:26 -3454.226137 0.0407 MDMin: 58 22:49:26 -3454.226136 0.0359 MDMin: 59 22:49:26 -3454.226136 0.0421 MDMin: 60 22:49:26 -3454.226135 0.0356 MDMin: 61 22:49:26 -3454.226134 0.0434 MDMin: 62 22:49:27 -3454.226134 0.0353 MDMin: 63 22:49:27 -3454.226133 0.0449 MDMin: 64 22:49:27 -3454.226132 0.0350 MDMin: 65 22:49:27 -3454.226132 0.0343 MDMin: 66 22:49:27 -3454.226130 0.0455 MDMin: 67 22:49:27 -3454.226130 0.0442 MDMin: 68 22:49:27 -3454.226129 0.0362 MDMin: 69 22:49:27 -3454.226128 0.0489 MDMin: 70 22:49:28 -3454.226128 0.0360 MDMin: 71 22:49:28 -3454.226127 0.0505 MDMin: 72 22:49:28 -3454.226127 0.0359 MDMin: 73 22:49:28 -3454.226126 0.0521 MDMin: 74 22:49:28 -3454.226125 0.0361 MDMin: 75 22:49:28 -3454.226125 0.0337 MDMin: 76 22:49:29 -3454.226124 0.0495 MDMin: 77 22:49:29 -3454.226123 0.0515 MDMin: 78 22:49:29 -3454.226122 0.0376 MDMin: 79 22:49:29 -3454.226122 0.0350 MDMin: 80 22:49:29 -3454.226120 0.0520 MDMin: 81 22:49:29 -3454.226120 0.0540 MDMin: 82 22:49:30 -3454.226119 0.0383 MDMin: 83 22:49:30 -3454.226119 0.0357 MDMin: 84 22:49:30 -3454.226117 0.0544 MDMin: 85 22:49:30 -3454.226117 0.0564 MDMin: 86 22:49:30 -3454.226116 0.0389 MDMin: 87 22:49:30 -3454.226115 0.0362 MDMin: 88 22:49:31 -3454.226114 0.0567 MDMin: 89 22:49:31 -3454.226114 0.0586 MDMin: 90 22:49:31 -3454.226113 0.0394 MDMin: 91 22:49:31 -3454.226113 0.0368 MDMin: 92 22:49:31 -3454.226112 0.0588 MDMin: 93 22:49:31 -3454.226111 0.0327 MDMin: 94 22:49:32 -3454.226111 0.0592 MDMin: 95 22:49:32 -3454.226110 0.0349 MDMin: 96 22:49:32 -3454.226110 0.0328 MDMin: 97 22:49:32 -3454.226109 0.0566 MDMin: 98 22:49:32 -3454.226109 0.0584 MDMin: 99 22:49:32 -3454.226108 0.0392 MDMin: 100 22:49:32 -3454.226108 0.0365 MDMin: 101 22:49:32 -3454.226107 0.0585 MDMin: 102 22:49:33 -3454.226106 0.0328 MDMin: 103 22:49:33 -3454.226106 0.0588 MDMin: 104 22:49:33 -3454.226106 0.0351 MDMin: 105 22:49:33 -3454.226105 0.0331 MDMin: 106 22:49:33 -3454.226105 0.0564 MDMin: 107 22:49:33 -3454.226104 0.0579 MDMin: 108 22:49:33 -3454.226103 0.0397 MDMin: 109 22:49:33 -3454.226103 0.0370 MDMin: 110 22:49:33 -3454.226103 0.0300 MDMin: 111 22:49:34 -3454.226101 0.0520 MDMin: 112 22:49:34 -3454.226101 0.0535 MDMin: 113 22:49:34 -3454.226101 0.0381 MDMin: 114 22:49:34 -3454.226100 0.0356 MDMin: 115 22:49:34 -3454.226100 0.0536 MDMin: 116 22:49:34 -3454.226100 0.0324 MDMin: 117 22:49:34 -3454.226099 0.0538 MDMin: 118 22:49:35 -3454.226099 0.0348 MDMin: 119 22:49:35 -3454.226099 0.0328 MDMin: 120 22:49:35 -3454.226098 0.0514 MDMin: 121 22:49:35 -3454.226098 0.0528 MDMin: 122 22:49:35 -3454.226098 0.0400 MDMin: 123 22:49:36 -3454.226098 0.0373 MDMin: 124 22:49:36 -3454.226097 0.0354 MDMin: 125 22:49:36 -3454.226097 0.0475 MDMin: 126 22:49:36 -3454.226097 0.0489 MDMin: 127 22:49:36 -3454.226096 0.0383 MDMin: 128 22:49:36 -3454.226096 0.0399 MDMin: 129 22:49:37 -3454.226096 0.0490 MDMin: 130 22:49:37 -3454.226096 0.0435 MDMin: 131 22:49:37 -3454.226096 0.0490 MDMin: 132 22:49:37 -3454.226096 0.0442 MDMin: 133 22:49:37 -3454.226096 0.0495 MDMin: 134 22:49:37 -3454.226096 0.0444 MDMin: 135 22:49:37 -3454.226096 0.0462 MDMin: 136 22:49:37 -3454.226096 0.0472 MDMin: 137 22:49:37 -3454.226096 0.0484 MDMin: 138 22:49:38 -3454.226096 0.0515 MDMin: 139 22:49:38 -3454.226096 0.0552 MDMin: 140 22:49:38 -3454.226096 0.0568 MDMin: 141 22:49:38 -3454.226097 0.0518 MDMin: 142 22:49:38 -3454.226098 0.0367 MDMin: 143 22:49:38 -3454.226099 0.0337 MDMin: 144 22:49:38 -3454.226099 0.0175 MDMin: 145 22:49:38 -3454.226100 0.0189 MDMin: 146 22:49:38 -3454.226100 0.0145 MDMin: 147 22:49:39 -3454.226100 0.0126 MDMin: 148 22:49:39 -3454.226101 0.0125 MDMin: 149 22:49:39 -3454.226101 0.0125 MDMin: 150 22:49:39 -3454.226101 0.0124 MDMin: 151 22:49:39 -3454.226102 0.0124 MDMin: 152 22:49:39 -3454.226102 0.0123 MDMin: 153 22:49:39 -3454.226103 0.0123 MDMin: 154 22:49:40 -3454.226103 0.0122 MDMin: 155 22:49:40 -3454.226103 0.0122 MDMin: 156 22:49:40 -3454.226104 0.0121 MDMin: 157 22:49:40 -3454.226105 0.0120 MDMin: 158 22:49:40 -3454.226105 0.0120 MDMin: 159 22:49:40 -3454.226105 0.0119 MDMin: 160 22:49:41 -3454.226106 0.0119 MDMin: 161 22:49:41 -3454.226107 0.0118 MDMin: 162 22:49:41 -3454.226107 0.0118 MDMin: 163 22:49:41 -3454.226108 0.0118 MDMin: 164 22:49:41 -3454.226108 0.0117 MDMin: 165 22:49:41 -3454.226109 0.0117 MDMin: 166 22:49:41 -3454.226110 0.0117 MDMin: 167 22:49:41 -3454.226110 0.0116 MDMin: 168 22:49:41 -3454.226111 0.0116 MDMin: 169 22:49:41 -3454.226111 0.0116 MDMin: 170 22:49:42 -3454.226112 0.0116 MDMin: 171 22:49:42 -3454.226113 0.0116 MDMin: 172 22:49:42 -3454.226113 0.0117 MDMin: 173 22:49:42 -3454.226114 0.0117 MDMin: 174 22:49:42 -3454.226115 0.0118 MDMin: 175 22:49:42 -3454.226115 0.0120 MDMin: 176 22:49:42 -3454.226116 0.0122 MDMin: 177 22:49:42 -3454.226117 0.0124 MDMin: 178 22:49:42 -3454.226117 0.0127 MDMin: 179 22:49:43 -3454.226118 0.0129 MDMin: 180 22:49:43 -3454.226119 0.0132 MDMin: 181 22:49:43 -3454.226119 0.0135 MDMin: 182 22:49:43 -3454.226120 0.0138 MDMin: 183 22:49:43 -3454.226121 0.0142 MDMin: 184 22:49:43 -3454.226122 0.0145 MDMin: 185 22:49:43 -3454.226122 0.0149 MDMin: 186 22:49:44 -3454.226123 0.0153 MDMin: 187 22:49:44 -3454.226124 0.0158 MDMin: 188 22:49:44 -3454.226124 0.0164 MDMin: 189 22:49:44 -3454.226125 0.0169 MDMin: 190 22:49:44 -3454.226126 0.0174 MDMin: 191 22:49:44 -3454.226126 0.0182 MDMin: 192 22:49:44 -3454.226127 0.0189 MDMin: 193 22:49:44 -3454.226128 0.0197 MDMin: 194 22:49:45 -3454.226128 0.0205 MDMin: 195 22:49:45 -3454.226129 0.0215 MDMin: 196 22:49:45 -3454.226130 0.0226 MDMin: 197 22:49:45 -3454.226131 0.0238 MDMin: 198 22:49:45 -3454.226131 0.0250 MDMin: 199 22:49:45 -3454.226132 0.0264 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3454.224940 Iterations: 17 Function evaluations: 34 Formation Energy: 1.94360667675 Migration Energy: 0.851463688825 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 22:49:47 -5980.669390 0.7770 MDMin: 1 22:49:47 -5980.758137 0.6380 MDMin: 2 22:49:48 -5980.915443 0.3983 MDMin: 3 22:49:48 -5981.007468 0.2363 MDMin: 4 22:49:48 -5981.032912 0.3566 MDMin: 5 22:49:48 -5981.035943 0.2240 MDMin: 6 22:49:48 -5981.039894 0.1186 MDMin: 7 22:49:48 -5981.041064 0.0949 MDMin: 8 22:49:48 -5981.042690 0.0818 MDMin: 9 22:49:49 -5981.043571 0.0638 MDMin: 10 22:49:49 -5981.043977 0.0580 MDMin: 11 22:49:49 -5981.044460 0.0662 MDMin: 12 22:49:49 -5981.044908 0.0498 MDMin: 13 22:49:50 -5981.045178 0.0360 MDMin: 14 22:49:50 -5981.045319 0.0553 MDMin: 15 22:49:50 -5981.045485 0.0394 MDMin: 16 22:49:50 -5981.045654 0.0504 MDMin: 17 22:49:50 -5981.045773 0.0367 MDMin: 18 22:49:50 -5981.045835 0.0401 MDMin: 19 22:49:51 -5981.045896 0.0359 MDMin: 20 22:49:51 -5981.045964 0.0408 MDMin: 21 22:49:51 -5981.046019 0.0340 MDMin: 22 22:49:51 -5981.046052 0.0352 MDMin: 23 22:49:52 -5981.046081 0.0314 MDMin: 24 22:49:52 -5981.046105 0.0352 MDMin: 25 22:49:52 -5981.046131 0.0243 MDMin: 26 22:49:52 -5981.046161 0.0395 MDMin: 27 22:49:53 -5981.046174 0.0240 MDMin: 28 22:49:53 -5981.046183 0.0335 MDMin: 29 22:49:53 -5981.046192 0.0275 MDMin: 30 22:49:53 -5981.046202 0.0200 MDMin: 31 22:49:54 -5981.046216 0.0397 MDMin: 32 22:49:54 -5981.046221 0.0207 MDMin: 33 22:49:54 -5981.046226 0.0171 MDMin: 34 22:49:54 -5981.046233 0.0401 MDMin: 35 22:49:54 -5981.046235 0.0183 MDMin: 36 22:49:55 -5981.046238 0.0184 MDMin: 37 22:49:55 -5981.046241 0.0404 MDMin: 38 22:49:55 -5981.046243 0.0194 MDMin: 39 22:49:55 -5981.046244 0.0357 MDMin: 40 22:49:55 -5981.046245 0.0203 MDMin: 41 22:49:56 -5981.046246 0.0203 MDMin: 42 22:49:56 -5981.046248 0.0375 MDMin: 43 22:49:56 -5981.046249 0.0209 MDMin: 44 22:49:56 -5981.046249 0.0350 MDMin: 45 22:49:57 -5981.046249 0.0220 MDMin: 46 22:49:57 -5981.046250 0.0216 MDMin: 47 22:49:57 -5981.046251 0.0367 MDMin: 48 22:49:57 -5981.046251 0.0219 MDMin: 49 22:49:57 -5981.046251 0.0344 MDMin: 50 22:49:58 -5981.046251 0.0240 MDMin: 51 22:49:58 -5981.046251 0.0226 MDMin: 52 22:49:58 -5981.046251 0.0361 MDMin: 53 22:49:58 -5981.046251 0.0231 MDMin: 54 22:49:58 -5981.046251 0.0338 MDMin: 55 22:49:58 -5981.046251 0.0264 MDMin: 56 22:49:59 -5981.046251 0.0251 MDMin: 57 22:49:59 -5981.046250 0.0357 MDMin: 58 22:49:59 -5981.046250 0.0330 MDMin: 59 22:50:00 -5981.046249 0.0346 MDMin: 60 22:50:00 -5981.046249 0.0327 MDMin: 61 22:50:00 -5981.046249 0.0319 MDMin: 62 22:50:00 -5981.046247 0.0382 MDMin: 63 22:50:00 -5981.046247 0.0354 MDMin: 64 22:50:01 -5981.046246 0.0382 MDMin: 65 22:50:01 -5981.046246 0.0373 MDMin: 66 22:50:01 -5981.046245 0.0357 MDMin: 67 22:50:01 -5981.046245 0.0332 MDMin: 68 22:50:01 -5981.046244 0.0421 MDMin: 69 22:50:02 -5981.046244 0.0400 MDMin: 70 22:50:02 -5981.046243 0.0457 MDMin: 71 22:50:02 -5981.046241 0.0399 MDMin: 72 22:50:02 -5981.046241 0.0371 MDMin: 73 22:50:02 -5981.046241 0.0501 MDMin: 74 22:50:02 -5981.046240 0.0320 MDMin: 75 22:50:03 -5981.046240 0.0504 MDMin: 76 22:50:03 -5981.046239 0.0329 MDMin: 77 22:50:03 -5981.046239 0.0518 MDMin: 78 22:50:03 -5981.046239 0.0341 MDMin: 79 22:50:03 -5981.046238 0.0320 MDMin: 80 22:50:04 -5981.046237 0.0492 MDMin: 81 22:50:04 -5981.046237 0.0513 MDMin: 82 22:50:04 -5981.046236 0.0368 MDMin: 83 22:50:04 -5981.046236 0.0561 MDMin: 84 22:50:04 -5981.046236 0.0367 MDMin: 85 22:50:04 -5981.046235 0.0344 MDMin: 86 22:50:05 -5981.046234 0.0535 MDMin: 87 22:50:05 -5981.046234 0.0555 MDMin: 88 22:50:05 -5981.046233 0.0382 MDMin: 89 22:50:05 -5981.046233 0.0357 MDMin: 90 22:50:05 -5981.046232 0.0560 MDMin: 91 22:50:06 -5981.046232 0.0579 MDMin: 92 22:50:06 -5981.046231 0.0390 MDMin: 93 22:50:06 -5981.046231 0.0365 MDMin: 94 22:50:06 -5981.046230 0.0583 MDMin: 95 22:50:06 -5981.046230 0.0601 MDMin: 96 22:50:06 -5981.046229 0.0398 MDMin: 97 22:50:07 -5981.046229 0.0372 MDMin: 98 22:50:07 -5981.046229 0.0603 MDMin: 99 22:50:07 -5981.046229 0.0335 MDMin: 100 22:50:07 -5981.046228 0.0606 MDMin: 101 22:50:07 -5981.046228 0.0355 MDMin: 102 22:50:08 -5981.046228 0.0336 MDMin: 103 22:50:08 -5981.046227 0.0581 MDMin: 104 22:50:08 -5981.046227 0.0597 MDMin: 105 22:50:09 -5981.046226 0.0400 MDMin: 106 22:50:09 -5981.046226 0.0375 MDMin: 107 22:50:09 -5981.046226 0.0598 MDMin: 108 22:50:09 -5981.046226 0.0340 MDMin: 109 22:50:09 -5981.046225 0.0600 MDMin: 110 22:50:10 -5981.046225 0.0362 MDMin: 111 22:50:10 -5981.046225 0.0342 MDMin: 112 22:50:10 -5981.046225 0.0576 MDMin: 113 22:50:10 -5981.046224 0.0591 MDMin: 114 22:50:10 -5981.046224 0.0409 MDMin: 115 22:50:11 -5981.046224 0.0384 MDMin: 116 22:50:11 -5981.046224 0.0590 MDMin: 117 22:50:11 -5981.046223 0.0348 MDMin: 118 22:50:11 -5981.046223 0.0591 MDMin: 119 22:50:11 -5981.046223 0.0368 MDMin: 120 22:50:12 -5981.046223 0.0349 MDMin: 121 22:50:12 -5981.046223 0.0568 MDMin: 122 22:50:12 -5981.046223 0.0580 MDMin: 123 22:50:12 -5981.046222 0.0416 MDMin: 124 22:50:12 -5981.046222 0.0390 MDMin: 125 22:50:12 -5981.046222 0.0353 MDMin: 126 22:50:13 -5981.046222 0.0529 MDMin: 127 22:50:13 -5981.046222 0.0541 MDMin: 128 22:50:13 -5981.046222 0.0401 MDMin: 129 22:50:13 -5981.046222 0.0565 MDMin: 130 22:50:14 -5981.046222 0.0405 MDMin: 131 22:50:14 -5981.046222 0.0570 MDMin: 132 22:50:14 -5981.046222 0.0580 MDMin: 133 22:50:14 -5981.046222 0.0599 MDMin: 134 22:50:14 -5981.046222 0.0608 MDMin: 135 22:50:15 -5981.046222 0.0575 MDMin: 136 22:50:15 -5981.046223 0.0466 MDMin: 137 22:50:15 -5981.046224 0.0275 MDMin: 138 22:50:15 -5981.046225 0.0198 MDMin: 139 22:50:15 -5981.046226 0.0124 MDMin: 140 22:50:16 -5981.046226 0.0123 MDMin: 141 22:50:16 -5981.046226 0.0123 MDMin: 142 22:50:16 -5981.046226 0.0122 MDMin: 143 22:50:16 -5981.046227 0.0122 MDMin: 144 22:50:17 -5981.046227 0.0121 MDMin: 145 22:50:17 -5981.046227 0.0120 MDMin: 146 22:50:17 -5981.046228 0.0119 MDMin: 147 22:50:17 -5981.046228 0.0118 MDMin: 148 22:50:17 -5981.046228 0.0117 MDMin: 149 22:50:17 -5981.046229 0.0116 MDMin: 150 22:50:18 -5981.046229 0.0115 MDMin: 151 22:50:18 -5981.046230 0.0115 MDMin: 152 22:50:18 -5981.046230 0.0114 MDMin: 153 22:50:18 -5981.046231 0.0113 MDMin: 154 22:50:18 -5981.046231 0.0112 MDMin: 155 22:50:19 -5981.046231 0.0112 MDMin: 156 22:50:19 -5981.046232 0.0111 MDMin: 157 22:50:19 -5981.046232 0.0111 MDMin: 158 22:50:19 -5981.046233 0.0110 MDMin: 159 22:50:19 -5981.046233 0.0109 MDMin: 160 22:50:20 -5981.046233 0.0109 MDMin: 161 22:50:20 -5981.046234 0.0109 MDMin: 162 22:50:20 -5981.046234 0.0108 MDMin: 163 22:50:20 -5981.046235 0.0108 MDMin: 164 22:50:20 -5981.046235 0.0108 MDMin: 165 22:50:20 -5981.046235 0.0107 MDMin: 166 22:50:21 -5981.046236 0.0107 MDMin: 167 22:50:21 -5981.046236 0.0107 MDMin: 168 22:50:21 -5981.046237 0.0107 MDMin: 169 22:50:21 -5981.046237 0.0107 MDMin: 170 22:50:22 -5981.046238 0.0107 MDMin: 171 22:50:22 -5981.046238 0.0108 MDMin: 172 22:50:22 -5981.046239 0.0108 MDMin: 173 22:50:22 -5981.046239 0.0109 MDMin: 174 22:50:23 -5981.046239 0.0109 MDMin: 175 22:50:23 -5981.046240 0.0111 MDMin: 176 22:50:23 -5981.046240 0.0113 MDMin: 177 22:50:23 -5981.046241 0.0115 MDMin: 178 22:50:23 -5981.046241 0.0116 MDMin: 179 22:50:24 -5981.046241 0.0119 MDMin: 180 22:50:24 -5981.046242 0.0122 MDMin: 181 22:50:24 -5981.046242 0.0124 MDMin: 182 22:50:24 -5981.046242 0.0126 MDMin: 183 22:50:24 -5981.046243 0.0129 MDMin: 184 22:50:25 -5981.046243 0.0133 MDMin: 185 22:50:25 -5981.046244 0.0137 MDMin: 186 22:50:25 -5981.046244 0.0140 MDMin: 187 22:50:26 -5981.046244 0.0143 MDMin: 188 22:50:26 -5981.046245 0.0148 MDMin: 189 22:50:26 -5981.046245 0.0154 MDMin: 190 22:50:26 -5981.046245 0.0159 MDMin: 191 22:50:27 -5981.046246 0.0164 MDMin: 192 22:50:27 -5981.046246 0.0170 MDMin: 193 22:50:27 -5981.046246 0.0178 MDMin: 194 22:50:27 -5981.046247 0.0186 MDMin: 195 22:50:28 -5981.046247 0.0193 MDMin: 196 22:50:28 -5981.046247 0.0201 MDMin: 197 22:50:28 -5981.046248 0.0211 MDMin: 198 22:50:28 -5981.046248 0.0223 MDMin: 199 22:50:28 -5981.046248 0.0235 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 5981.045269 Iterations: 17 Function evaluations: 34 Formation Energy: 1.94330992236 Migration Energy: 0.849271618669 Calculating Size 7 ... Using Fe improved magnetic potential with 5th order knot functions Using Fe improved magnetic potential with 5th order knot functions Using Fe improved magnetic potential with 5th order knot functions Using Fe improved magnetic potential with 5th order knot functions Using Fe improved magnetic potential with 5th order knot functions Using Fe improved magnetic potential with 5th order knot functions Using Fe improved magnetic potential with 5th order knot functions Using Fe improved magnetic potential with 5th order knot functions Using Fe improved magnetic potential with 5th order knot functions Using Fe improved magnetic potential with 5th order knot functions Using Fe improved magnetic potential with 5th order knot functions Using Fe improved magnetic potential with 5th order knot functions Using Fe improved magnetic potential with 5th order knot functions Using Fe improved magnetic potential with 5th order knot functions Using Fe improved magnetic potential with 5th order knot functions Using Fe improved magnetic potential with 5th order knot functions Using Fe improved magnetic potential with 5th order knot functions Using Fe improved magnetic potential with 5th order knot functions Using Fe improved magnetic potential with 5th order knot functions Using Fe improved magnetic potential with 5th order knot functions Using Fe improved magnetic potential with 5th order knot functions Using Fe improved magnetic potential with 5th order knot functions Using Fe improved magnetic potential with 5th order knot functions Using Fe improved magnetic potential with 5th order knot functions Using Fe improved magnetic potential with 5th order knot functions Using Fe improved magnetic potential with 5th order knot functions Using Fe improved magnetic potential with 5th order knot functions Using Fe improved magnetic potential with 5th order knot functions Using Fe improved magnetic potential with 5th order knot functions Using Fe improved magnetic potential with 5th order knot functions Using Fe improved magnetic potential with 5th order knot functions Using Fe improved magnetic potential with 5th order knot functions Using Fe improved magnetic potential with 5th order knot functions Using Fe improved magnetic potential with 5th order knot functions Using Fe improved magnetic potential with 5th order knot functions Using Fe improved magnetic potential with 5th order knot functions Using Fe improved magnetic potential with 5th order knot functions Using Fe improved magnetic potential with 5th order knot functions Using Fe improved magnetic potential with 5th order knot functions Using Fe improved magnetic potential with 5th order knot functions Using Fe improved magnetic potential with 5th order knot functions Using Fe improved magnetic potential with 5th order knot functions Using Fe improved magnetic potential with 5th order knot functions Using Fe improved magnetic potential with 5th order knot functions Using Fe improved magnetic potential with 5th order knot functions Using Fe improved magnetic potential with 5th order knot functions Using Fe improved magnetic potential with 5th order knot functions Using Fe improved magnetic potential with 5th order knot functions Using Fe improved magnetic potential with 5th order knot functions Using Fe improved magnetic potential with 5th order knot functions Using Fe improved magnetic potential with 5th order knot functions Using Fe improved magnetic potential with 5th order knot functions Using Fe improved magnetic potential with 5th order knot functions Using Fe improved magnetic potential with 5th order knot functions Using Fe improved magnetic potential with 5th order knot functions Using Fe improved magnetic potential with 5th order knot functions Using Fe improved magnetic potential with 5th order knot functions Using Fe improved magnetic potential with 5th order knot functions Using Fe improved magnetic potential with 5th order knot functions Using Fe improved magnetic potential with 5th order knot functions Using Fe improved magnetic potential with 5th order knot functions Step Time Energy fmax MDMin: 0 22:50:32 -9507.107809 0.7770 MDMin: 1 22:50:32 -9507.196604 0.6377 MDMin: 2 22:50:32 -9507.353948 0.3981 MDMin: 3 22:50:33 -9507.445992 0.2363 MDMin: 4 22:50:33 -9507.471372 0.3568 MDMin: 5 22:50:33 -9507.474394 0.2246 MDMin: 6 22:50:34 -9507.478349 0.1188 MDMin: 7 22:50:34 -9507.479527 0.0949 MDMin: 8 22:50:34 -9507.481165 0.0816 MDMin: 9 22:50:35 -9507.482085 0.0646 MDMin: 10 22:50:35 -9507.482515 0.0580 MDMin: 11 22:50:35 -9507.483012 0.0659 MDMin: 12 22:50:35 -9507.483499 0.0495 MDMin: 13 22:50:36 -9507.483800 0.0521 MDMin: 14 22:50:36 -9507.483956 0.0412 MDMin: 15 22:50:36 -9507.484159 0.0501 MDMin: 16 22:50:37 -9507.484373 0.0422 MDMin: 17 22:50:37 -9507.484519 0.0425 MDMin: 18 22:50:37 -9507.484587 0.0334 MDMin: 19 22:50:37 -9507.484670 0.0417 MDMin: 20 22:50:38 -9507.484767 0.0361 MDMin: 21 22:50:38 -9507.484842 0.0386 MDMin: 22 22:50:39 -9507.484888 0.0282 MDMin: 23 22:50:39 -9507.484933 0.0364 MDMin: 24 22:50:39 -9507.484967 0.0300 MDMin: 25 22:50:40 -9507.484998 0.0330 MDMin: 26 22:50:40 -9507.485025 0.0316 MDMin: 27 22:50:41 -9507.485053 0.0213 MDMin: 28 22:50:41 -9507.485087 0.0393 MDMin: 29 22:50:41 -9507.485102 0.0227 MDMin: 30 22:50:42 -9507.485114 0.0330 MDMin: 31 22:50:42 -9507.485125 0.0265 MDMin: 32 22:50:42 -9507.485138 0.0186 MDMin: 33 22:50:43 -9507.485158 0.0394 MDMin: 34 22:50:43 -9507.485166 0.0208 MDMin: 35 22:50:43 -9507.485173 0.0160 MDMin: 36 22:50:44 -9507.485184 0.0394 MDMin: 37 22:50:44 -9507.485189 0.0184 MDMin: 38 22:50:44 -9507.485193 0.0170 MDMin: 39 22:50:45 -9507.485199 0.0395 MDMin: 40 22:50:45 -9507.485203 0.0184 MDMin: 41 22:50:45 -9507.485205 0.0344 MDMin: 42 22:50:45 -9507.485208 0.0219 MDMin: 43 22:50:46 -9507.485210 0.0197 MDMin: 44 22:50:46 -9507.485214 0.0368 MDMin: 45 22:50:46 -9507.485215 0.0313 MDMin: 46 22:50:47 -9507.485217 0.0291 MDMin: 47 22:50:47 -9507.485218 0.0270 MDMin: 48 22:50:47 -9507.485221 0.0217 MDMin: 49 22:50:48 -9507.485224 0.0380 MDMin: 50 22:50:48 -9507.485225 0.0338 MDMin: 51 22:50:48 -9507.485226 0.0311 MDMin: 52 22:50:49 -9507.485227 0.0293 MDMin: 53 22:50:49 -9507.485228 0.0269 MDMin: 54 22:50:49 -9507.485229 0.0378 MDMin: 55 22:50:49 -9507.485229 0.0350 MDMin: 56 22:50:50 -9507.485230 0.0348 MDMin: 57 22:50:50 -9507.485230 0.0330 MDMin: 58 22:50:50 -9507.485231 0.0351 MDMin: 59 22:50:50 -9507.485231 0.0326 MDMin: 60 22:50:51 -9507.485231 0.0389 MDMin: 61 22:50:51 -9507.485231 0.0368 MDMin: 62 22:50:52 -9507.485231 0.0348 MDMin: 63 22:50:52 -9507.485231 0.0373 MDMin: 64 22:50:52 -9507.485231 0.0344 MDMin: 65 22:50:53 -9507.485231 0.0386 MDMin: 66 22:50:53 -9507.485231 0.0340 MDMin: 67 22:50:53 -9507.485231 0.0399 MDMin: 68 22:50:53 -9507.485231 0.0426 MDMin: 69 22:50:54 -9507.485230 0.0381 MDMin: 70 22:50:54 -9507.485231 0.0354 MDMin: 71 22:50:54 -9507.485230 0.0436 MDMin: 72 22:50:55 -9507.485230 0.0457 MDMin: 73 22:50:55 -9507.485230 0.0368 MDMin: 74 22:50:55 -9507.485230 0.0343 MDMin: 75 22:50:55 -9507.485230 0.0460 MDMin: 76 22:50:56 -9507.485230 0.0481 MDMin: 77 22:50:56 -9507.485229 0.0370 MDMin: 78 22:50:56 -9507.485229 0.0346 MDMin: 79 22:50:56 -9507.485229 0.0486 MDMin: 80 22:50:57 -9507.485229 0.0506 MDMin: 81 22:50:57 -9507.485228 0.0377 MDMin: 82 22:50:57 -9507.485228 0.0352 MDMin: 83 22:50:57 -9507.485228 0.0511 MDMin: 84 22:50:58 -9507.485228 0.0531 MDMin: 85 22:50:58 -9507.485227 0.0384 MDMin: 86 22:50:58 -9507.485227 0.0360 MDMin: 87 22:50:58 -9507.485227 0.0536 MDMin: 88 22:50:59 -9507.485227 0.0556 MDMin: 89 22:50:59 -9507.485226 0.0392 MDMin: 90 22:51:00 -9507.485226 0.0367 MDMin: 91 22:51:00 -9507.485226 0.0560 MDMin: 92 22:51:00 -9507.485226 0.0578 MDMin: 93 22:51:00 -9507.485225 0.0400 MDMin: 94 22:51:01 -9507.485225 0.0375 MDMin: 95 22:51:01 -9507.485225 0.0581 MDMin: 96 22:51:01 -9507.485225 0.0338 MDMin: 97 22:51:02 -9507.485225 0.0584 MDMin: 98 22:51:02 -9507.485224 0.0358 MDMin: 99 22:51:02 -9507.485224 0.0339 MDMin: 100 22:51:02 -9507.485224 0.0559 MDMin: 101 22:51:03 -9507.485224 0.0576 MDMin: 102 22:51:03 -9507.485224 0.0404 MDMin: 103 22:51:03 -9507.485223 0.0379 MDMin: 104 22:51:03 -9507.485223 0.0578 MDMin: 105 22:51:04 -9507.485223 0.0346 MDMin: 106 22:51:04 -9507.485223 0.0580 MDMin: 107 22:51:04 -9507.485223 0.0366 MDMin: 108 22:51:04 -9507.485223 0.0589 MDMin: 109 22:51:05 -9507.485223 0.0383 MDMin: 110 22:51:05 -9507.485223 0.0363 MDMin: 111 22:51:05 -9507.485223 0.0567 MDMin: 112 22:51:05 -9507.485223 0.0581 MDMin: 113 22:51:06 -9507.485222 0.0420 MDMin: 114 22:51:06 -9507.485222 0.0395 MDMin: 115 22:51:06 -9507.485222 0.0581 MDMin: 116 22:51:06 -9507.485222 0.0359 MDMin: 117 22:51:07 -9507.485222 0.0581 MDMin: 118 22:51:07 -9507.485222 0.0377 MDMin: 119 22:51:07 -9507.485222 0.0358 MDMin: 120 22:51:07 -9507.485222 0.0558 MDMin: 121 22:51:08 -9507.485222 0.0570 MDMin: 122 22:51:08 -9507.485222 0.0600 MDMin: 123 22:51:08 -9507.485223 0.0631 MDMin: 124 22:51:08 -9507.485223 0.0633 MDMin: 125 22:51:09 -9507.485223 0.0563 MDMin: 126 22:51:09 -9507.485224 0.0393 MDMin: 127 22:51:09 -9507.485225 0.0322 MDMin: 128 22:51:09 -9507.485225 0.0188 MDMin: 129 22:51:10 -9507.485225 0.0167 MDMin: 130 22:51:10 -9507.485226 0.0158 MDMin: 131 22:51:10 -9507.485226 0.0139 MDMin: 132 22:51:10 -9507.485226 0.0133 MDMin: 133 22:51:11 -9507.485226 0.0122 MDMin: 134 22:51:11 -9507.485227 0.0122 MDMin: 135 22:51:11 -9507.485227 0.0121 MDMin: 136 22:51:12 -9507.485227 0.0120 MDMin: 137 22:51:12 -9507.485227 0.0120 MDMin: 138 22:51:13 -9507.485228 0.0119 MDMin: 139 22:51:13 -9507.485228 0.0118 MDMin: 140 22:51:13 -9507.485228 0.0118 MDMin: 141 22:51:14 -9507.485228 0.0117 MDMin: 142 22:51:14 -9507.485229 0.0116 MDMin: 143 22:51:14 -9507.485229 0.0116 MDMin: 144 22:51:15 -9507.485229 0.0115 MDMin: 145 22:51:15 -9507.485229 0.0115 MDMin: 146 22:51:15 -9507.485230 0.0114 MDMin: 147 22:51:16 -9507.485230 0.0113 MDMin: 148 22:51:16 -9507.485230 0.0113 MDMin: 149 22:51:16 -9507.485231 0.0112 MDMin: 150 22:51:17 -9507.485231 0.0111 MDMin: 151 22:51:17 -9507.485231 0.0111 MDMin: 152 22:51:17 -9507.485232 0.0110 MDMin: 153 22:51:18 -9507.485232 0.0110 MDMin: 154 22:51:18 -9507.485232 0.0109 MDMin: 155 22:51:19 -9507.485233 0.0109 MDMin: 156 22:51:19 -9507.485233 0.0108 MDMin: 157 22:51:19 -9507.485233 0.0108 MDMin: 158 22:51:20 -9507.485233 0.0107 MDMin: 159 22:51:20 -9507.485234 0.0107 MDMin: 160 22:51:21 -9507.485234 0.0107 MDMin: 161 22:51:21 -9507.485234 0.0106 MDMin: 162 22:51:21 -9507.485235 0.0106 MDMin: 163 22:51:22 -9507.485235 0.0106 MDMin: 164 22:51:22 -9507.485235 0.0106 MDMin: 165 22:51:23 -9507.485236 0.0106 MDMin: 166 22:51:23 -9507.485236 0.0106 MDMin: 167 22:51:24 -9507.485236 0.0106 MDMin: 168 22:51:24 -9507.485237 0.0106 MDMin: 169 22:51:24 -9507.485237 0.0107 MDMin: 170 22:51:24 -9507.485237 0.0107 MDMin: 171 22:51:25 -9507.485237 0.0107 MDMin: 172 22:51:25 -9507.485238 0.0108 MDMin: 173 22:51:25 -9507.485238 0.0109 MDMin: 174 22:51:26 -9507.485238 0.0109 MDMin: 175 22:51:26 -9507.485239 0.0110 MDMin: 176 22:51:26 -9507.485239 0.0111 MDMin: 177 22:51:27 -9507.485239 0.0113 MDMin: 178 22:51:27 -9507.485239 0.0115 MDMin: 179 22:51:27 -9507.485240 0.0117 MDMin: 180 22:51:28 -9507.485240 0.0119 MDMin: 181 22:51:28 -9507.485240 0.0122 MDMin: 182 22:51:28 -9507.485240 0.0124 MDMin: 183 22:51:28 -9507.485241 0.0127 MDMin: 184 22:51:29 -9507.485241 0.0130 MDMin: 185 22:51:29 -9507.485241 0.0134 MDMin: 186 22:51:29 -9507.485241 0.0138 MDMin: 187 22:51:30 -9507.485242 0.0141 MDMin: 188 22:51:30 -9507.485242 0.0146 MDMin: 189 22:51:31 -9507.485242 0.0151 MDMin: 190 22:51:31 -9507.485242 0.0156 MDMin: 191 22:51:31 -9507.485242 0.0162 MDMin: 192 22:51:31 -9507.485243 0.0167 MDMin: 193 22:51:32 -9507.485243 0.0174 MDMin: 194 22:51:32 -9507.485243 0.0182 MDMin: 195 22:51:32 -9507.485243 0.0190 MDMin: 196 22:51:33 -9507.485243 0.0198 MDMin: 197 22:51:33 -9507.485244 0.0208 MDMin: 198 22:51:33 -9507.485244 0.0219 MDMin: 199 22:51:33 -9507.485244 0.0231 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 9507.484355 Iterations: 17 Function evaluations: 34 Formation Energy: 1.94320128554 Migration Energy: 0.848376815184 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.8514636888253335, 1.9436066767543707] [6, 0.8492716186692633, 1.9433099223624595] [7, 0.8483768151836557, 1.9432012855377252] [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: [0.8514636888253335, 0.8492716186692633] Fitting Results: (array([0.84626053, 0.65039444]), 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: [0.8492716186692633, 0.8483768151836557] Fitting Results: (array([0.84685494, 0.52200158]), 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: [0.8514636888253335, 0.8492716186692633, 0.8483768151836557] Fitting Results: (array([0.84652701, 0.61312662]), array([1.37043519e-08]), 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: [1.9436066767543707, 1.9433099223624595] Fitting Results: (array([1.94290229, 0.08804801]), 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: [1.9433099223624595, 1.9432012855377252] Fitting Results: (array([1.94301652, 0.06337547]), 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: [1.9436066767543707, 1.9433099223624595, 1.9432012855377252] Fitting Results: (array([1.9429535 , 0.08088646]), array([5.06062589e-10]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.8468549446884491, 0.00032814759940037774] Vacancy Formation Energy: [1.9430165173948704, 6.356085415875582e-05] FIRE Uncertainty: 8.28908014228e-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" 0.8468549446884491 "source-unit" "eV" "source-std-uncert-value" 0.00032814759940037774 } "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" 2.86650456488 "source-unit" "angstrom" } "host-b" { "source-value" 2.86650456488 "source-unit" "angstrom" } "host-c" { "source-value" 2.86650456488 "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" [ "Fe" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 1.9430165173948704 "source-unit" "eV" "source-std-uncert-value" 6.356085415875582e-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" 2.86650456488 "source-unit" "angstrom" } "host-b" { "source-value" 2.86650456488 "source-unit" "angstrom" } "host-c" { "source-value" 2.86650456488 "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" [ "Fe" ] } "reservoir-cohesive-potential-energy" { "source-value" -27.767229002669392 "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" 2.86650456488 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.86650456488 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.86650456488 "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" [ "Fe" ] } } ] Using Fe improved magnetic potential with 5th order knot functions Using Fe improved magnetic potential with 5th order knot functions Using Fe improved magnetic potential with 5th order knot functions Using Fe improved magnetic potential with 5th order knot functions Using Fe improved magnetic potential with 5th order knot functions Using Fe improved magnetic potential with 5th order knot functions Using Fe improved magnetic potential with 5th order knot functions Using Fe improved magnetic potential with 5th order knot functions Using Fe improved magnetic potential with 5th order knot functions Using Fe improved magnetic potential with 5th order knot functions Using Fe improved magnetic potential with 5th order knot functions Using Fe improved magnetic potential with 5th order knot functions Using Fe improved magnetic potential with 5th order knot functions Using Fe improved magnetic potential with 5th order knot functions Using Fe improved magnetic potential with 5th order knot functions