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: Na MEAM_LAMMPS_KimKoLee_2020_Na__MO_321355778754_002 bcc [4.195095829665661] 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 11:37:27 -276.529007 0.4395 MDMin: 1 11:37:28 -276.537740 0.9994 MDMin: 2 11:37:28 -276.571406 0.1522 MDMin: 3 11:37:29 -276.577881 0.1217 MDMin: 4 11:37:29 -276.585317 0.1028 MDMin: 5 11:37:30 -276.592931 0.0788 MDMin: 6 11:37:31 -276.600345 0.0675 MDMin: 7 11:37:32 -276.607174 0.0526 MDMin: 8 11:37:32 -276.613041 0.0390 MDMin: 9 11:37:33 -276.617730 0.0290 MDMin: 10 11:37:34 -276.620144 0.0199 MDMin: 11 11:37:35 -276.620464 0.0132 MDMin: 12 11:37:35 -276.619690 0.0166 MDMin: 13 11:37:36 -276.619504 0.0130 MDMin: 14 11:37:37 -276.619502 0.0126 MDMin: 15 11:37:38 -276.619495 0.0115 MDMin: 16 11:37:38 -276.619479 0.0095 MDMin: 17 11:37:39 -276.619448 0.0069 MDMin: 18 11:37:40 -276.619392 0.0070 MDMin: 19 11:37:41 -276.619314 0.0078 MDMin: 20 11:37:42 -276.619219 0.0089 MDMin: 21 11:37:43 -276.619114 0.0102 MDMin: 22 11:37:43 -276.619004 0.0120 MDMin: 23 11:37:44 -276.618894 0.0142 MDMin: 24 11:37:45 -276.618789 0.0168 MDMin: 25 11:37:46 -276.618690 0.0198 MDMin: 26 11:37:46 -276.618598 0.0232 MDMin: 27 11:37:47 -276.618512 0.0269 MDMin: 28 11:37:48 -276.618433 0.0309 MDMin: 29 11:37:49 -276.618359 0.0350 MDMin: 30 11:37:49 -276.618288 0.0389 MDMin: 31 11:37:50 -276.618221 0.0425 MDMin: 32 11:37:51 -276.618155 0.0454 MDMin: 33 11:37:52 -276.618091 0.0473 MDMin: 34 11:37:52 -276.617302 0.0325 MDMin: 35 11:37:53 -276.617081 0.0312 MDMin: 36 11:37:54 -276.616777 0.0293 MDMin: 37 11:37:55 -276.616394 0.0268 MDMin: 38 11:37:55 -276.615938 0.0239 MDMin: 39 11:37:55 -276.615417 0.0206 MDMin: 40 11:37:56 -276.615309 0.0957 MDMin: 41 11:37:57 -276.617953 0.2815 MDMin: 42 11:37:57 -276.617943 0.3726 MDMin: 43 11:37:58 -276.617930 0.0547 MDMin: 44 11:37:58 -276.617884 0.0387 MDMin: 45 11:38:00 -276.617844 0.0405 MDMin: 46 11:38:00 -276.617792 0.0424 MDMin: 47 11:38:01 -276.617730 0.0437 MDMin: 48 11:38:02 -276.617661 0.0436 MDMin: 49 11:38:03 -276.617585 0.0417 MDMin: 50 11:38:03 -276.617504 0.0377 MDMin: 51 11:38:03 -276.617421 0.0319 MDMin: 52 11:38:04 -276.617334 0.0252 MDMin: 53 11:38:04 -276.617246 0.0187 MDMin: 54 11:38:05 -276.617155 0.0181 MDMin: 55 11:38:05 -276.617063 0.0174 MDMin: 56 11:38:06 -276.616971 0.0165 MDMin: 57 11:38:07 -276.616881 0.0141 MDMin: 58 11:38:07 -276.616823 0.0143 MDMin: 59 11:38:08 -276.616775 0.0350 MDMin: 60 11:38:09 -276.616763 0.0133 MDMin: 61 11:38:10 -276.616754 0.0125 MDMin: 62 11:38:10 -276.616748 0.0125 MDMin: 63 11:38:11 -276.616742 0.0125 MDMin: 64 11:38:12 -276.616736 0.0126 MDMin: 65 11:38:13 -276.616730 0.0127 MDMin: 66 11:38:14 -276.616725 0.0129 MDMin: 67 11:38:14 -276.616720 0.0133 MDMin: 68 11:38:15 -276.616717 0.0136 MDMin: 69 11:38:16 -276.616716 0.0140 MDMin: 70 11:38:17 -276.616717 0.0143 MDMin: 71 11:38:19 -276.616720 0.0143 MDMin: 72 11:38:19 -276.616726 0.0136 MDMin: 73 11:38:20 -276.616735 0.0116 MDMin: 74 11:38:21 -276.616750 0.0109 MDMin: 75 11:38:22 -276.616770 0.1068 MDMin: 76 11:38:23 -276.616771 0.2392 MDMin: 77 11:38:23 -276.616773 0.3497 MDMin: 78 11:38:24 -276.616775 0.0637 MDMin: 79 11:38:25 -276.616786 0.0391 MDMin: 80 11:38:26 -276.616789 0.0386 MDMin: 81 11:38:27 -276.616793 0.0379 MDMin: 82 11:38:28 -276.616799 0.0367 MDMin: 83 11:38:29 -276.616807 0.0348 MDMin: 84 11:38:30 -276.616819 0.0321 MDMin: 85 11:38:31 -276.616835 0.0287 MDMin: 86 11:38:32 -276.616856 0.0246 MDMin: 87 11:38:33 -276.616884 0.0202 MDMin: 88 11:38:34 -276.616921 0.0162 MDMin: 89 11:38:35 -276.616967 0.0130 MDMin: 90 11:38:35 -276.617026 0.0108 MDMin: 91 11:38:37 -276.617095 0.0096 MDMin: 92 11:38:37 -276.617174 0.0112 MDMin: 93 11:38:38 -276.617257 0.0144 MDMin: 94 11:38:39 -276.617343 0.0174 MDMin: 95 11:38:40 -276.617431 0.0200 MDMin: 96 11:38:41 -276.617522 0.0219 MDMin: 97 11:38:42 -276.617618 0.0227 MDMin: 98 11:38:43 -276.617720 0.0224 MDMin: 99 11:38:44 -276.617828 0.0210 MDMin: 100 11:38:45 -276.617947 0.0187 MDMin: 101 11:38:45 -276.618057 0.0878 MDMin: 102 11:38:46 -276.618069 0.6668 MDMin: 103 11:38:47 -276.618077 0.2630 MDMin: 104 11:38:48 -276.618205 0.0448 MDMin: 105 11:38:49 -276.618676 0.0414 MDMin: 106 11:38:50 -276.619206 0.0373 MDMin: 107 11:38:51 -276.619777 0.0328 MDMin: 108 11:38:52 -276.620368 0.0282 MDMin: 109 11:38:53 -276.620959 0.0237 MDMin: 110 11:38:53 -276.621522 0.0196 MDMin: 111 11:38:54 -276.622031 0.0165 MDMin: 112 11:38:55 -276.622465 0.0139 MDMin: 113 11:38:57 -276.622806 0.0126 MDMin: 114 11:38:58 -276.623049 0.0129 MDMin: 115 11:38:58 -276.623232 0.0127 MDMin: 116 11:38:59 -276.623363 0.0130 MDMin: 117 11:39:00 -276.623469 0.0145 MDMin: 118 11:39:01 -276.623544 0.0129 MDMin: 119 11:39:02 -276.623617 0.0315 MDMin: 120 11:39:03 -276.623642 0.0129 MDMin: 121 11:39:03 -276.623674 0.0145 MDMin: 122 11:39:03 -276.623697 0.0139 MDMin: 123 11:39:03 -276.623724 0.0143 MDMin: 124 11:39:03 -276.623749 0.0220 MDMin: 125 11:39:04 -276.623765 0.0217 MDMin: 126 11:39:05 -276.623774 0.0145 MDMin: 127 11:39:05 -276.623785 0.0145 MDMin: 128 11:39:06 -276.623799 0.0144 MDMin: 129 11:39:07 -276.623767 0.4830 MDMin: 130 11:39:07 -276.623759 0.0586 MDMin: 131 11:39:08 -276.623692 0.0308 MDMin: 132 11:39:09 -276.623604 0.0275 MDMin: 133 11:39:09 -276.623461 0.0269 MDMin: 134 11:39:10 -276.623253 0.0262 MDMin: 135 11:39:10 -276.622984 0.0252 MDMin: 136 11:39:11 -276.622663 0.0241 MDMin: 137 11:39:12 -276.622320 0.0228 MDMin: 138 11:39:13 -276.622039 0.0594 MDMin: 139 11:39:13 -276.621915 0.0460 MDMin: 140 11:39:14 -276.621774 0.0304 MDMin: 141 11:39:15 -276.621646 0.0192 MDMin: 142 11:39:15 -276.621564 0.0180 MDMin: 143 11:39:16 -276.621552 0.0166 MDMin: 144 11:39:16 -276.621618 0.0152 MDMin: 145 11:39:17 -276.621707 0.2331 MDMin: 146 11:39:18 -276.621721 0.3507 MDMin: 147 11:39:19 -276.621738 0.0269 MDMin: 148 11:39:20 -276.621742 0.0262 MDMin: 149 11:39:20 -276.621753 0.0250 MDMin: 150 11:39:20 -276.621772 0.0235 MDMin: 151 11:39:21 -276.621801 0.0219 MDMin: 152 11:39:22 -276.621839 0.0199 MDMin: 153 11:39:22 -276.621889 0.0172 MDMin: 154 11:39:23 -276.621951 0.0142 MDMin: 155 11:39:23 -276.622025 0.0133 MDMin: 156 11:39:24 -276.622111 0.0178 MDMin: 157 11:39:25 -276.622208 0.0228 MDMin: 158 11:39:25 -276.622316 0.0279 MDMin: 159 11:39:26 -276.622434 0.0322 MDMin: 160 11:39:27 -276.622564 0.0353 MDMin: 161 11:39:28 -276.622706 0.0373 MDMin: 162 11:39:28 -276.622864 0.0379 MDMin: 163 11:39:29 -276.623041 0.0374 MDMin: 164 11:39:30 -276.623240 0.0358 MDMin: 165 11:39:31 -276.623468 0.0332 MDMin: 166 11:39:31 -276.623729 0.0299 MDMin: 167 11:39:31 -276.624031 0.0258 MDMin: 168 11:39:31 -276.624345 0.0217 MDMin: 169 11:39:32 -276.624719 0.0248 MDMin: 170 11:39:32 -276.624955 0.0150 MDMin: 171 11:39:32 -276.625126 0.0173 MDMin: 172 11:39:33 -276.625209 0.0142 MDMin: 173 11:39:33 -276.625318 0.0147 MDMin: 174 11:39:33 -276.625442 0.0153 MDMin: 175 11:39:33 -276.625579 0.0160 MDMin: 176 11:39:33 -276.625729 0.0169 MDMin: 177 11:39:34 -276.625892 0.0178 MDMin: 178 11:39:34 -276.626066 0.0189 MDMin: 179 11:39:35 -276.626253 0.0198 MDMin: 180 11:39:35 -276.626452 0.0199 MDMin: 181 11:39:35 -276.626673 0.0179 MDMin: 182 11:39:36 -276.626935 0.0148 MDMin: 183 11:39:36 -276.627171 0.0398 MDMin: 184 11:39:37 -276.627239 0.0396 MDMin: 185 11:39:38 -276.627327 0.0388 MDMin: 186 11:39:39 -276.627437 0.0371 MDMin: 187 11:39:40 -276.627574 0.0342 MDMin: 188 11:39:41 -276.627742 0.0302 MDMin: 189 11:39:41 -276.627948 0.0255 MDMin: 190 11:39:42 -276.628197 0.0204 MDMin: 191 11:39:42 -276.628494 0.0158 MDMin: 192 11:39:43 -276.628838 0.0120 MDMin: 193 11:39:44 -276.629225 0.0092 MDMin: 194 11:39:44 -276.629648 0.0088 MDMin: 195 11:39:45 -276.630102 0.0091 MDMin: 196 11:39:45 -276.630582 0.0092 MDMin: 197 11:39:46 -276.630170 0.0186 MDMin: 198 11:39:47 -276.630103 0.0183 MDMin: 199 11:39:48 -276.630002 0.0179 MDMin: 200 11:39:49 -276.629864 0.0173 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 276.671410 Iterations: 15 Function evaluations: 31 Formation Energy: 0.3681779044861173 Migration Energy: 0.08924401302493834 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 11:39:51 -479.091646 0.7345 MDMin: 1 11:39:51 -479.108119 0.9720 MDMin: 2 11:39:53 -479.132986 0.1329 MDMin: 3 11:39:53 -479.139119 0.1199 MDMin: 4 11:39:54 -479.146172 0.1027 MDMin: 5 11:39:55 -479.153770 0.0803 MDMin: 6 11:39:56 -479.161310 0.0677 MDMin: 7 11:39:57 -479.168231 0.0525 MDMin: 8 11:39:58 -479.174155 0.0431 MDMin: 9 11:39:58 -479.177800 0.0284 MDMin: 10 11:39:59 -479.180105 0.0191 MDMin: 11 11:39:59 -479.181106 0.0109 MDMin: 12 11:40:00 -479.180989 0.0122 MDMin: 13 11:40:01 -479.180802 0.0135 MDMin: 14 11:40:01 -479.180801 0.0129 MDMin: 15 11:40:01 -479.180796 0.0112 MDMin: 16 11:40:02 -479.180787 0.0090 MDMin: 17 11:40:02 -479.180769 0.0069 MDMin: 18 11:40:03 -479.180737 0.0075 MDMin: 19 11:40:04 -479.180690 0.0085 MDMin: 20 11:40:04 -479.180634 0.0098 MDMin: 21 11:40:05 -479.180574 0.0115 MDMin: 22 11:40:05 -479.180512 0.0136 MDMin: 23 11:40:06 -479.180451 0.0160 MDMin: 24 11:40:06 -479.180390 0.0188 MDMin: 25 11:40:07 -479.180332 0.0219 MDMin: 26 11:40:07 -479.180276 0.0251 MDMin: 27 11:40:08 -479.180222 0.0285 MDMin: 28 11:40:08 -479.180170 0.0318 MDMin: 29 11:40:09 -479.180119 0.0350 MDMin: 30 11:40:09 -479.179678 0.0163 MDMin: 31 11:40:10 -479.179558 0.0154 MDMin: 32 11:40:10 -479.179390 0.0142 MDMin: 33 11:40:11 -479.179173 0.0127 MDMin: 34 11:40:12 -479.178905 0.0110 MDMin: 35 11:40:13 -479.178584 0.0091 MDMin: 36 11:40:14 -479.178213 0.0072 MDMin: 37 11:40:14 -479.177797 0.0073 MDMin: 38 11:40:14 -479.177346 0.0073 MDMin: 39 11:40:14 -479.176876 0.0074 MDMin: 40 11:40:14 -479.176775 0.0829 MDMin: 41 11:40:15 -479.179521 0.2501 MDMin: 42 11:40:15 -479.179513 0.3877 MDMin: 43 11:40:16 -479.179503 0.0661 MDMin: 44 11:40:17 -479.179460 0.0349 MDMin: 45 11:40:18 -479.179435 0.0280 MDMin: 46 11:40:18 -479.179399 0.0239 MDMin: 47 11:40:19 -479.179350 0.0195 MDMin: 48 11:40:19 -479.179289 0.0185 MDMin: 49 11:40:20 -479.179214 0.0217 MDMin: 50 11:40:21 -479.179130 0.0256 MDMin: 51 11:40:22 -479.179040 0.0301 MDMin: 52 11:40:22 -479.178949 0.0346 MDMin: 53 11:40:23 -479.178861 0.0386 MDMin: 54 11:40:23 -479.178776 0.0411 MDMin: 55 11:40:24 -479.178695 0.0414 MDMin: 56 11:40:25 -479.178617 0.0387 MDMin: 57 11:40:26 -479.178540 0.0334 MDMin: 58 11:40:27 -479.178464 0.0262 MDMin: 59 11:40:27 -479.178389 0.0188 MDMin: 60 11:40:28 -479.178315 0.0159 MDMin: 61 11:40:29 -479.178243 0.0150 MDMin: 62 11:40:29 -479.178177 0.0269 MDMin: 63 11:40:30 -479.178149 0.0146 MDMin: 64 11:40:30 -479.178135 0.0143 MDMin: 65 11:40:30 -479.178127 0.0143 MDMin: 66 11:40:30 -479.178118 0.0143 MDMin: 67 11:40:31 -479.178109 0.0142 MDMin: 68 11:40:31 -479.178101 0.0142 MDMin: 69 11:40:31 -479.178093 0.0142 MDMin: 70 11:40:32 -479.178086 0.0143 MDMin: 71 11:40:33 -479.178081 0.0144 MDMin: 72 11:40:33 -479.178078 0.0145 MDMin: 73 11:40:34 -479.178077 0.0145 MDMin: 74 11:40:34 -479.178079 0.0144 MDMin: 75 11:40:35 -479.178083 0.0137 MDMin: 76 11:40:36 -479.178091 0.0119 MDMin: 77 11:40:36 -479.178106 0.1509 MDMin: 78 11:40:36 -479.178106 0.2787 MDMin: 79 11:40:36 -479.178108 0.3235 MDMin: 80 11:40:37 -479.178110 0.0300 MDMin: 81 11:40:38 -479.178118 0.0264 MDMin: 82 11:40:38 -479.178125 0.0236 MDMin: 83 11:40:39 -479.178133 0.0389 MDMin: 84 11:40:40 -479.178140 0.0380 MDMin: 85 11:40:40 -479.178150 0.0360 MDMin: 86 11:40:41 -479.178163 0.0328 MDMin: 87 11:40:42 -479.178181 0.0285 MDMin: 88 11:40:42 -479.178206 0.0234 MDMin: 89 11:40:43 -479.178239 0.0181 MDMin: 90 11:40:43 -479.178284 0.0135 MDMin: 91 11:40:44 -479.178345 0.0102 MDMin: 92 11:40:44 -479.178421 0.0079 MDMin: 93 11:40:45 -479.178513 0.0072 MDMin: 94 11:40:45 -479.178617 0.0088 MDMin: 95 11:40:46 -479.178730 0.0838 MDMin: 96 11:40:47 -479.178741 0.6929 MDMin: 97 11:40:47 -479.178747 0.2175 MDMin: 98 11:40:47 -479.178906 0.0449 MDMin: 99 11:40:48 -479.179422 0.0410 MDMin: 100 11:40:48 -479.179989 0.0365 MDMin: 101 11:40:49 -479.180587 0.0316 MDMin: 102 11:40:49 -479.181193 0.0268 MDMin: 103 11:40:49 -479.181780 0.0223 MDMin: 104 11:40:50 -479.182322 0.0182 MDMin: 105 11:40:50 -479.182795 0.0156 MDMin: 106 11:40:50 -479.183183 0.0142 MDMin: 107 11:40:51 -479.183482 0.0147 MDMin: 108 11:40:51 -479.183699 0.0152 MDMin: 109 11:40:52 -479.183852 0.0155 MDMin: 110 11:40:52 -479.183960 0.0156 MDMin: 111 11:40:52 -479.184043 0.0153 MDMin: 112 11:40:52 -479.184112 0.0147 MDMin: 113 11:40:52 -479.184175 0.0136 MDMin: 114 11:40:53 -479.184234 0.0130 MDMin: 115 11:40:53 -479.184296 0.0120 MDMin: 116 11:40:54 -479.184366 0.0217 MDMin: 117 11:40:55 -479.184412 0.0124 MDMin: 118 11:40:55 -479.184447 0.0118 MDMin: 119 11:40:55 -479.184470 0.0106 MDMin: 120 11:40:55 -479.184499 0.0106 MDMin: 121 11:40:56 -479.184532 0.0107 MDMin: 122 11:40:57 -479.184569 0.0108 MDMin: 123 11:40:57 -479.184610 0.0110 MDMin: 124 11:40:58 -479.184656 0.0113 MDMin: 125 11:40:58 -479.184706 0.0116 MDMin: 126 11:40:58 -479.184755 0.0120 MDMin: 127 11:40:58 -479.184799 0.0265 MDMin: 128 11:40:59 -479.184828 0.2694 MDMin: 129 11:40:59 -479.184836 0.4465 MDMin: 130 11:41:00 -479.184845 0.0560 MDMin: 131 11:41:00 -479.184177 0.2273 MDMin: 132 11:41:00 -479.184194 0.0590 MDMin: 133 11:41:01 -479.184220 0.0266 MDMin: 134 11:41:01 -479.184214 0.0262 MDMin: 135 11:41:02 -479.184162 0.0257 MDMin: 136 11:41:02 -479.184050 0.1223 MDMin: 137 11:41:02 -479.183984 0.1051 MDMin: 138 11:41:03 -479.183883 0.0669 MDMin: 139 11:41:03 -479.183735 0.0318 MDMin: 140 11:41:03 -479.183547 0.0222 MDMin: 141 11:41:04 -479.183349 0.0210 MDMin: 142 11:41:05 -479.183200 0.0200 MDMin: 143 11:41:06 -479.183107 0.0193 MDMin: 144 11:41:06 -479.184010 0.2829 MDMin: 145 11:41:07 -479.184794 0.4367 MDMin: 146 11:41:07 -479.184791 0.0526 MDMin: 147 11:41:07 -479.184788 0.0481 MDMin: 148 11:41:08 -479.184782 0.0418 MDMin: 149 11:41:08 -479.184772 0.0350 MDMin: 150 11:41:08 -479.184757 0.0284 MDMin: 151 11:41:09 -479.184736 0.0220 MDMin: 152 11:41:09 -479.184709 0.0157 MDMin: 153 11:41:10 -479.184680 0.0102 MDMin: 154 11:41:10 -479.184652 0.0097 MDMin: 155 11:41:11 -479.184631 0.0132 MDMin: 156 11:41:11 -479.184622 0.1172 MDMin: 157 11:41:12 -479.184622 0.0868 MDMin: 158 11:41:12 -479.184622 0.0546 MDMin: 159 11:41:13 -479.184623 0.0304 MDMin: 160 11:41:13 -479.184627 0.0145 MDMin: 161 11:41:13 -479.184635 0.0157 MDMin: 162 11:41:14 -479.184646 0.0278 MDMin: 163 11:41:14 -479.184650 0.2156 MDMin: 164 11:41:15 -479.184651 0.3432 MDMin: 165 11:41:15 -479.184654 0.0566 MDMin: 166 11:41:16 -479.184664 0.0327 MDMin: 167 11:41:16 -479.184669 0.0266 MDMin: 168 11:41:17 -479.184677 0.0202 MDMin: 169 11:41:18 -479.184689 0.0154 MDMin: 170 11:41:18 -479.184705 0.0126 MDMin: 171 11:41:19 -479.184728 0.0120 MDMin: 172 11:41:19 -479.184755 0.0375 MDMin: 173 11:41:20 -479.184766 0.0374 MDMin: 174 11:41:20 -479.184780 0.0367 MDMin: 175 11:41:20 -479.184799 0.0350 MDMin: 176 11:41:21 -479.184823 0.0324 MDMin: 177 11:41:22 -479.184855 0.0288 MDMin: 178 11:41:22 -479.184896 0.0244 MDMin: 179 11:41:23 -479.184949 0.0198 MDMin: 180 11:41:23 -479.185018 0.0155 MDMin: 181 11:41:24 -479.185106 0.0120 MDMin: 182 11:41:24 -479.185203 0.0137 MDMin: 183 11:41:24 -479.185258 0.0155 MDMin: 184 11:41:25 -479.185269 0.0136 MDMin: 185 11:41:25 -479.185285 0.0105 MDMin: 186 11:41:25 -479.185307 0.0084 MDMin: 187 11:41:25 -479.185335 0.0081 MDMin: 188 11:41:25 -479.185369 0.0080 MDMin: 189 11:41:25 -479.185408 0.0084 MDMin: 190 11:41:25 -479.185453 0.0087 MDMin: 191 11:41:26 -479.185502 0.0092 MDMin: 192 11:41:26 -479.185557 0.0163 MDMin: 193 11:41:26 -479.185598 0.0889 MDMin: 194 11:41:27 -479.185611 0.1007 MDMin: 195 11:41:27 -479.185628 0.0851 MDMin: 196 11:41:28 -479.185652 0.0650 MDMin: 197 11:41:28 -479.185688 0.0428 MDMin: 198 11:41:29 -479.185738 0.0230 MDMin: 199 11:41:29 -479.185808 0.0144 MDMin: 200 11:41:30 -479.185899 0.0122 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 479.218382 Iterations: 14 Function evaluations: 28 Formation Energy: 0.36776406861378064 Migration Energy: 0.10271619251795983 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 11:41:31 -761.785411 0.7340 MDMin: 1 11:41:32 -761.801871 0.9724 MDMin: 2 11:41:32 -761.826760 0.1330 MDMin: 3 11:41:33 -761.832896 0.1200 MDMin: 4 11:41:33 -761.839954 0.1028 MDMin: 5 11:41:34 -761.847557 0.0804 MDMin: 6 11:41:34 -761.855103 0.0677 MDMin: 7 11:41:35 -761.862033 0.0525 MDMin: 8 11:41:35 -761.867963 0.0431 MDMin: 9 11:41:36 -761.871621 0.0284 MDMin: 10 11:41:36 -761.873944 0.0192 MDMin: 11 11:41:36 -761.874967 0.0110 MDMin: 12 11:41:37 -761.874883 0.0119 MDMin: 13 11:41:37 -761.874693 0.0143 MDMin: 14 11:41:37 -761.874692 0.0137 MDMin: 15 11:41:37 -761.874688 0.0120 MDMin: 16 11:41:37 -761.874681 0.0097 MDMin: 17 11:41:38 -761.874665 0.0069 MDMin: 18 11:41:38 -761.874637 0.0076 MDMin: 19 11:41:39 -761.874592 0.0085 MDMin: 20 11:41:39 -761.874540 0.0099 MDMin: 21 11:41:40 -761.874483 0.0116 MDMin: 22 11:41:40 -761.874424 0.0136 MDMin: 23 11:41:41 -761.874365 0.0161 MDMin: 24 11:41:41 -761.874307 0.0190 MDMin: 25 11:41:42 -761.874251 0.0221 MDMin: 26 11:41:42 -761.874196 0.0254 MDMin: 27 11:41:42 -761.874144 0.0287 MDMin: 28 11:41:42 -761.874093 0.0320 MDMin: 29 11:41:43 -761.874042 0.0352 MDMin: 30 11:41:43 -761.873429 0.0161 MDMin: 31 11:41:43 -761.873301 0.0152 MDMin: 32 11:41:43 -761.873123 0.0140 MDMin: 33 11:41:43 -761.872894 0.0125 MDMin: 34 11:41:43 -761.872613 0.0108 MDMin: 35 11:41:44 -761.872278 0.0089 MDMin: 36 11:41:44 -761.871892 0.0073 MDMin: 37 11:41:44 -761.871461 0.0073 MDMin: 38 11:41:44 -761.870998 0.0074 MDMin: 39 11:41:44 -761.870636 0.0489 MDMin: 40 11:41:45 -761.873594 0.2348 MDMin: 41 11:41:45 -761.873586 0.3921 MDMin: 42 11:41:45 -761.873577 0.0758 MDMin: 43 11:41:46 -761.873534 0.0369 MDMin: 44 11:41:46 -761.873517 0.0318 MDMin: 45 11:41:47 -761.873493 0.0271 MDMin: 46 11:41:47 -761.873459 0.0231 MDMin: 47 11:41:48 -761.873413 0.0208 MDMin: 48 11:41:48 -761.873357 0.0239 MDMin: 49 11:41:49 -761.873291 0.0276 MDMin: 50 11:41:49 -761.873217 0.0318 MDMin: 51 11:41:49 -761.873140 0.0361 MDMin: 52 11:41:50 -761.873061 0.0398 MDMin: 53 11:41:50 -761.872984 0.0421 MDMin: 54 11:41:51 -761.872908 0.0423 MDMin: 55 11:41:51 -761.872833 0.0400 MDMin: 56 11:41:51 -761.872759 0.0351 MDMin: 57 11:41:52 -761.872685 0.0286 MDMin: 58 11:41:52 -761.872610 0.0214 MDMin: 59 11:41:53 -761.872535 0.0167 MDMin: 60 11:41:54 -761.872460 0.0159 MDMin: 61 11:41:54 -761.872386 0.0149 MDMin: 62 11:41:55 -761.872321 0.0245 MDMin: 63 11:41:55 -761.872291 0.0143 MDMin: 64 11:41:55 -761.872277 0.0135 MDMin: 65 11:41:56 -761.872270 0.0136 MDMin: 66 11:41:56 -761.872262 0.0135 MDMin: 67 11:41:57 -761.872254 0.0134 MDMin: 68 11:41:57 -761.872246 0.0133 MDMin: 69 11:41:57 -761.872238 0.0133 MDMin: 70 11:41:58 -761.872231 0.0134 MDMin: 71 11:41:58 -761.872225 0.0135 MDMin: 72 11:41:59 -761.872221 0.0138 MDMin: 73 11:41:59 -761.872218 0.0140 MDMin: 74 11:41:59 -761.872217 0.0142 MDMin: 75 11:42:00 -761.872218 0.0139 MDMin: 76 11:42:01 -761.872223 0.0127 MDMin: 77 11:42:01 -761.872231 0.0679 MDMin: 78 11:42:01 -761.872231 0.1694 MDMin: 79 11:42:02 -761.872232 0.3548 MDMin: 80 11:42:02 -761.872233 0.1642 MDMin: 81 11:42:03 -761.872236 0.0386 MDMin: 82 11:42:03 -761.872237 0.0377 MDMin: 83 11:42:04 -761.872238 0.0348 MDMin: 84 11:42:04 -761.872240 0.0302 MDMin: 85 11:42:05 -761.872243 0.0242 MDMin: 86 11:42:05 -761.872247 0.0177 MDMin: 87 11:42:05 -761.872254 0.0272 MDMin: 88 11:42:06 -761.872260 0.0383 MDMin: 89 11:42:06 -761.872266 0.0373 MDMin: 90 11:42:07 -761.872274 0.0354 MDMin: 91 11:42:07 -761.872286 0.0323 MDMin: 92 11:42:07 -761.872300 0.0282 MDMin: 93 11:42:08 -761.872321 0.0234 MDMin: 94 11:42:08 -761.872348 0.0184 MDMin: 95 11:42:09 -761.872386 0.0141 MDMin: 96 11:42:09 -761.872436 0.0108 MDMin: 97 11:42:09 -761.872499 0.0087 MDMin: 98 11:42:10 -761.872573 0.0084 MDMin: 99 11:42:10 -761.872657 0.0445 MDMin: 100 11:42:10 -761.872678 0.7468 MDMin: 101 11:42:10 -761.872685 0.1178 MDMin: 102 11:42:11 -761.873007 0.0439 MDMin: 103 11:42:11 -761.873796 0.0376 MDMin: 104 11:42:11 -761.874577 0.0311 MDMin: 105 11:42:12 -761.875320 0.0252 MDMin: 106 11:42:12 -761.875996 0.0201 MDMin: 107 11:42:12 -761.876574 0.0168 MDMin: 108 11:42:12 -761.877035 0.0163 MDMin: 109 11:42:13 -761.877377 0.0172 MDMin: 110 11:42:13 -761.877612 0.0180 MDMin: 111 11:42:14 -761.877768 0.0185 MDMin: 112 11:42:14 -761.877873 0.0187 MDMin: 113 11:42:14 -761.877948 0.0182 MDMin: 114 11:42:15 -761.878011 0.0170 MDMin: 115 11:42:15 -761.878068 0.0152 MDMin: 116 11:42:15 -761.878122 0.0141 MDMin: 117 11:42:16 -761.878181 0.0136 MDMin: 118 11:42:16 -761.878251 0.0339 MDMin: 119 11:42:16 -761.878280 0.0131 MDMin: 120 11:42:17 -761.878306 0.0117 MDMin: 121 11:42:17 -761.878329 0.0116 MDMin: 122 11:42:17 -761.878356 0.0116 MDMin: 123 11:42:18 -761.878387 0.0116 MDMin: 124 11:42:18 -761.878422 0.0117 MDMin: 125 11:42:19 -761.878460 0.0150 MDMin: 126 11:42:19 -761.878494 0.0285 MDMin: 127 11:42:20 -761.878507 0.0120 MDMin: 128 11:42:20 -761.878522 0.0120 MDMin: 129 11:42:20 -761.878541 0.0121 MDMin: 130 11:42:21 -761.878564 0.0122 MDMin: 131 11:42:21 -761.878591 0.0124 MDMin: 132 11:42:22 -761.878623 0.0125 MDMin: 133 11:42:22 -761.878659 0.0127 MDMin: 134 11:42:23 -761.878700 0.0130 MDMin: 135 11:42:23 -761.878745 0.1503 MDMin: 136 11:42:23 -761.878753 0.3932 MDMin: 137 11:42:24 -761.878761 0.3065 MDMin: 138 11:42:24 -761.878777 0.0228 MDMin: 139 11:42:24 -761.878779 0.0225 MDMin: 140 11:42:25 -761.878786 0.0214 MDMin: 141 11:42:25 -761.878798 0.0193 MDMin: 142 11:42:25 -761.878608 0.2689 MDMin: 143 11:42:26 -761.878615 0.0619 MDMin: 144 11:42:26 -761.878613 0.0275 MDMin: 145 11:42:27 -761.878576 0.0271 MDMin: 146 11:42:27 -761.878488 0.0265 MDMin: 147 11:42:27 -761.878333 0.0257 MDMin: 148 11:42:27 -761.878104 0.0247 MDMin: 149 11:42:28 -761.877816 0.0235 MDMin: 150 11:42:28 -761.877549 0.0596 MDMin: 151 11:42:28 -761.877413 0.0470 MDMin: 152 11:42:29 -761.877245 0.0321 MDMin: 153 11:42:29 -761.877067 0.0200 MDMin: 154 11:42:30 -761.876912 0.0187 MDMin: 155 11:42:30 -761.876809 0.0173 MDMin: 156 11:42:30 -761.876779 0.0158 MDMin: 157 11:42:31 -761.876826 0.0143 MDMin: 158 11:42:31 -761.876904 0.2087 MDMin: 159 11:42:31 -761.876915 0.3585 MDMin: 160 11:42:32 -761.876929 0.0272 MDMin: 161 11:42:32 -761.876946 0.0239 MDMin: 162 11:42:33 -761.876971 0.0210 MDMin: 163 11:42:33 -761.877005 0.0192 MDMin: 164 11:42:34 -761.877051 0.0168 MDMin: 165 11:42:34 -761.877109 0.0139 MDMin: 166 11:42:34 -761.877182 0.0116 MDMin: 167 11:42:35 -761.877269 0.0128 MDMin: 168 11:42:35 -761.877371 0.0162 MDMin: 169 11:42:35 -761.877490 0.0196 MDMin: 170 11:42:35 -761.877624 0.0227 MDMin: 171 11:42:35 -761.877776 0.0250 MDMin: 172 11:42:36 -761.877946 0.0262 MDMin: 173 11:42:36 -761.878138 0.0263 MDMin: 174 11:42:36 -761.878358 0.0252 MDMin: 175 11:42:36 -761.878485 0.0242 MDMin: 176 11:42:36 -761.878627 0.0230 MDMin: 177 11:42:36 -761.878795 0.0214 MDMin: 178 11:42:36 -761.878993 0.0195 MDMin: 179 11:42:37 -761.879222 0.0173 MDMin: 180 11:42:37 -761.879487 0.0149 MDMin: 181 11:42:37 -761.879790 0.0124 MDMin: 182 11:42:37 -761.880133 0.0112 MDMin: 183 11:42:37 -761.880518 0.0113 MDMin: 184 11:42:37 -761.880942 0.0113 MDMin: 185 11:42:38 -761.881383 0.0112 MDMin: 186 11:42:38 -761.881743 0.0111 MDMin: 187 11:42:38 -761.881899 0.0111 MDMin: 188 11:42:38 -761.882054 0.0111 MDMin: 189 11:42:38 -761.882225 0.0111 MDMin: 190 11:42:38 -761.882412 0.0111 MDMin: 191 11:42:38 -761.882616 0.0112 MDMin: 192 11:42:38 -761.882837 0.0112 MDMin: 193 11:42:39 -761.883073 0.0113 MDMin: 194 11:42:39 -761.883318 0.0113 MDMin: 195 11:42:39 -761.883566 0.0114 MDMin: 196 11:42:39 -761.883822 0.0113 MDMin: 197 11:42:39 -761.884087 0.0113 MDMin: 198 11:42:39 -761.884360 0.0111 MDMin: 199 11:42:39 -761.884642 0.0109 MDMin: 200 11:42:40 -761.884931 0.0107 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 761.922392 Iterations: 14 Function evaluations: 28 Formation Energy: 0.36764104011774634 Migration Energy: 0.09249779616266096 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.08924401302493834, 0.3681779044861173] [6, 0.10271619251795983, 0.36776406861378064] [7, 0.09249779616266096, 0.36764104011774634] [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: [0.08924401302493834, 0.10271619251795983] Fitting Results: (array([ 0.12122193, -3.99724007]), 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: [0.10271619251795983, 0.09249779616266096] Fitting Results: (array([0.07511848, 5.96110669]), 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: [0.08924401302493834, 0.10271619251795983, 0.09249779616266096] Fitting Results: (array([ 0.10055387, -1.10669058]), array([8.24425149e-05]), 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: [0.3681779044861173, 0.36776406861378064] Fitting Results: (array([0.36719561, 0.12278647]), 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: [0.36776406861378064, 0.36764104011774634] Fitting Results: (array([0.36743179, 0.07177114]), 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: [0.3681779044861173, 0.36776406861378064, 0.36764104011774634] Fitting Results: (array([0.36730149, 0.10797856]), array([2.16360534e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.07511847637727077, 0.0254353892873891] Vacancy Formation Energy: [0.36743179480165666, 0.00013030221405363474] 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" 0.07511847637727077 "source-unit" "eV" "source-std-uncert-value" 0.0254353892873891 } "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" 4.195095829665661 "source-unit" "angstrom" } "host-b" { "source-value" 4.195095829665661 "source-unit" "angstrom" } "host-c" { "source-value" 4.195095829665661 "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" [ "Na" ] } } { "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" 0.36743179480165666 "source-unit" "eV" "source-std-uncert-value" 0.00013030221405363474 } "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" 4.195095829665661 "source-unit" "angstrom" } "host-b" { "source-value" 4.195095829665661 "source-unit" "angstrom" } "host-c" { "source-value" 4.195095829665661 "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" [ "Na" ] } "reservoir-cohesive-potential-energy" { "source-value" -2.225934396798329 "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" 4.195095829665661 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.195095829665661 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.195095829665661 "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" [ "Na" ] } } ]