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: Al MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlNi__MO_461927113651_001 fcc [4.045353233814239] Cell Size Min: 4 Cell Size Max: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Calculating Size 4 ... Step Time Energy fmax MDMin: 0 16:45:24 -855.271057 0.7536 MDMin: 1 16:45:24 -855.316937 0.6384 MDMin: 2 16:45:24 -855.406056 0.3505 MDMin: 3 16:45:24 -855.462232 0.1240 MDMin: 4 16:45:24 -855.483154 0.3079 MDMin: 5 16:45:25 -855.489632 0.3774 MDMin: 6 16:45:25 -855.490884 0.2217 MDMin: 7 16:45:25 -855.492754 0.1755 MDMin: 8 16:45:26 -855.494284 0.1890 MDMin: 9 16:45:26 -855.494998 0.1502 MDMin: 10 16:45:27 -855.495419 0.0993 MDMin: 11 16:45:29 -855.495891 0.1175 MDMin: 12 16:45:30 -855.496330 0.1647 MDMin: 13 16:45:32 -855.496620 0.1694 MDMin: 14 16:45:33 -855.496779 0.0758 MDMin: 15 16:45:34 -855.496951 0.0493 MDMin: 16 16:45:35 -855.497159 0.0746 MDMin: 17 16:45:36 -855.497352 0.1231 MDMin: 18 16:45:37 -855.497453 0.0860 MDMin: 19 16:45:39 -855.497531 0.0316 MDMin: 20 16:45:40 -855.497643 0.0492 MDMin: 21 16:45:41 -855.497773 0.0956 MDMin: 22 16:45:42 -855.497859 0.1227 MDMin: 23 16:45:44 -855.497895 0.0092 MDMin: 24 16:45:46 -855.497969 0.0095 MDMin: 25 16:45:47 -855.498070 0.0223 MDMin: 26 16:45:48 -855.498184 0.0745 MDMin: 27 16:45:50 -855.498246 0.1478 MDMin: 28 16:45:52 -855.498256 0.0812 MDMin: 29 16:45:53 -855.498291 0.0782 MDMin: 30 16:45:54 -855.498304 0.0109 MDMin: 31 16:45:55 -855.498337 0.0144 MDMin: 32 16:45:56 -855.498383 0.0241 MDMin: 33 16:45:58 -855.498431 0.0703 MDMin: 34 16:45:59 -855.498451 0.0490 MDMin: 35 16:46:02 -855.498461 0.0063 MDMin: 36 16:46:03 -855.498484 0.0064 MDMin: 37 16:46:05 -855.498516 0.0079 MDMin: 38 16:46:06 -855.498557 0.0277 MDMin: 39 16:46:07 -855.498591 0.0915 MDMin: 40 16:46:09 -855.498597 0.0094 MDMin: 41 16:46:11 -855.498614 0.0156 MDMin: 42 16:46:13 -855.498634 0.0281 MDMin: 43 16:46:15 -855.498649 0.0432 MDMin: 44 16:46:15 -855.498656 0.0068 MDMin: 45 16:46:17 -855.498668 0.0069 MDMin: 46 16:46:18 -855.498686 0.0085 MDMin: 47 16:46:20 -855.498707 0.0296 MDMin: 48 16:46:21 -855.498721 0.0540 MDMin: 49 16:46:22 -855.498724 0.0155 MDMin: 50 16:46:23 -855.498733 0.0208 MDMin: 51 16:46:25 -855.498742 0.0194 MDMin: 52 16:46:26 -855.498750 0.0185 MDMin: 53 16:46:27 -855.498757 0.0135 MDMin: 54 16:46:28 -855.498766 0.0176 MDMin: 55 16:46:28 -855.498774 0.0180 MDMin: 56 16:46:29 -855.498781 0.0192 MDMin: 57 16:46:30 -855.498787 0.0126 MDMin: 58 16:46:31 -855.498794 0.0151 MDMin: 59 16:46:32 -855.498801 0.0158 MDMin: 60 16:46:33 -855.498808 0.0195 MDMin: 61 16:46:34 -855.498814 0.0129 MDMin: 62 16:46:35 -855.498820 0.0137 MDMin: 63 16:46:36 -855.498826 0.0133 MDMin: 64 16:46:37 -855.498832 0.0185 MDMin: 65 16:46:38 -855.498838 0.0144 MDMin: 66 16:46:39 -855.498843 0.0135 MDMin: 67 16:46:40 -855.498848 0.0113 MDMin: 68 16:46:41 -855.498854 0.0164 MDMin: 69 16:46:41 -855.498859 0.0156 MDMin: 70 16:46:42 -855.498864 0.0145 MDMin: 71 16:46:43 -855.498868 0.0102 MDMin: 72 16:46:44 -855.498873 0.0142 MDMin: 73 16:46:46 -855.498878 0.0151 MDMin: 74 16:46:47 -855.498883 0.0165 MDMin: 75 16:46:49 -855.498886 0.0104 MDMin: 76 16:46:50 -855.498891 0.0127 MDMin: 77 16:46:51 -855.498895 0.0134 MDMin: 78 16:46:52 -855.498900 0.0177 MDMin: 79 16:46:54 -855.498903 0.0122 MDMin: 80 16:46:54 -855.498907 0.0124 MDMin: 81 16:46:55 -855.498911 0.0116 MDMin: 82 16:46:56 -855.498915 0.0170 MDMin: 83 16:46:57 -855.498918 0.0147 MDMin: 84 16:46:58 -855.498921 0.0136 MDMin: 85 16:46:59 -855.498925 0.0106 MDMin: 86 16:47:00 -855.498928 0.0153 MDMin: 87 16:47:01 -855.498932 0.0158 MDMin: 88 16:47:02 -855.498935 0.0162 MDMin: 89 16:47:02 -855.498938 0.0109 MDMin: 90 16:47:04 -855.498941 0.0140 MDMin: 91 16:47:05 -855.498944 0.0150 MDMin: 92 16:47:06 -855.498947 0.0187 MDMin: 93 16:47:07 -855.498950 0.0129 MDMin: 94 16:47:08 -855.498952 0.0138 MDMin: 95 16:47:09 -855.498955 0.0136 MDMin: 96 16:47:10 -855.498958 0.0190 MDMin: 97 16:47:11 -855.498960 0.0160 MDMin: 98 16:47:12 -855.498962 0.0152 MDMin: 99 16:47:13 -855.498965 0.0128 MDMin: 100 16:47:14 -855.498967 0.0179 MDMin: 101 16:47:15 -855.498970 0.0180 MDMin: 102 16:47:16 -855.498972 0.0182 MDMin: 103 16:47:17 -855.498974 0.0132 MDMin: 104 16:47:18 -855.498976 0.0167 MDMin: 105 16:47:19 -855.498978 0.0178 MDMin: 106 16:47:19 -855.498980 0.0212 MDMin: 107 16:47:21 -855.498982 0.0153 MDMin: 108 16:47:21 -855.498983 0.0167 MDMin: 109 16:47:22 -855.498985 0.0167 MDMin: 110 16:47:23 -855.498987 0.0221 MDMin: 111 16:47:24 -855.498989 0.0186 MDMin: 112 16:47:24 -855.498990 0.0182 MDMin: 113 16:47:25 -855.498992 0.0159 MDMin: 114 16:47:26 -855.498993 0.0212 MDMin: 115 16:47:28 -855.498995 0.0210 MDMin: 116 16:47:29 -855.498996 0.0212 MDMin: 117 16:47:29 -855.498997 0.0163 MDMin: 118 16:47:30 -855.498999 0.0201 MDMin: 119 16:47:31 -855.499000 0.0212 MDMin: 120 16:47:32 -855.499001 0.0243 MDMin: 121 16:47:33 -855.499002 0.0183 MDMin: 122 16:47:34 -855.499003 0.0200 MDMin: 123 16:47:35 -855.499004 0.0202 MDMin: 124 16:47:36 -855.499005 0.0255 MDMin: 125 16:47:37 -855.499006 0.0215 MDMin: 126 16:47:38 -855.499007 0.0214 MDMin: 127 16:47:39 -855.499007 0.0192 MDMin: 128 16:47:40 -855.499008 0.0248 MDMin: 129 16:47:41 -855.499009 0.0239 MDMin: 130 16:47:42 -855.499009 0.0241 MDMin: 131 16:47:43 -855.499010 0.0193 MDMin: 132 16:47:44 -855.499010 0.0235 MDMin: 133 16:47:45 -855.499011 0.0243 MDMin: 134 16:47:45 -855.499011 0.0271 MDMin: 135 16:47:47 -855.499011 0.0209 MDMin: 136 16:47:48 -855.499012 0.0230 MDMin: 137 16:47:48 -855.499012 0.0232 MDMin: 138 16:47:49 -855.499012 0.0284 MDMin: 139 16:47:51 -855.499012 0.0236 MDMin: 140 16:47:51 -855.499012 0.0239 MDMin: 141 16:47:52 -855.499012 0.0219 MDMin: 142 16:47:53 -855.499012 0.0276 MDMin: 143 16:47:54 -855.499012 0.0260 MDMin: 144 16:47:55 -855.499012 0.0261 MDMin: 145 16:47:55 -855.499012 0.0215 MDMin: 146 16:47:56 -855.499011 0.0261 MDMin: 147 16:47:58 -855.499011 0.0264 MDMin: 148 16:47:59 -855.499011 0.0287 MDMin: 149 16:48:00 -855.499010 0.0223 MDMin: 150 16:48:01 -855.499010 0.0250 MDMin: 151 16:48:01 -855.499009 0.0252 MDMin: 152 16:48:02 -855.499008 0.0300 MDMin: 153 16:48:02 -855.499008 0.0244 MDMin: 154 16:48:03 -855.499007 0.0252 MDMin: 155 16:48:04 -855.499006 0.0235 MDMin: 156 16:48:05 -855.499005 0.0293 MDMin: 157 16:48:06 -855.499005 0.0264 MDMin: 158 16:48:07 -855.499004 0.0266 MDMin: 159 16:48:08 -855.499003 0.0223 MDMin: 160 16:48:09 -855.499002 0.0274 MDMin: 161 16:48:09 -855.499000 0.0270 MDMin: 162 16:48:10 -855.498999 0.0287 MDMin: 163 16:48:11 -855.498998 0.0222 MDMin: 164 16:48:12 -855.498997 0.0257 MDMin: 165 16:48:13 -855.498995 0.0257 MDMin: 166 16:48:14 -855.498994 0.0300 MDMin: 167 16:48:15 -855.498993 0.0235 MDMin: 168 16:48:16 -855.498991 0.0250 MDMin: 169 16:48:17 -855.498989 0.0236 MDMin: 170 16:48:18 -855.498988 0.0294 MDMin: 171 16:48:19 -855.498986 0.0252 MDMin: 172 16:48:20 -855.498984 0.0255 MDMin: 173 16:48:21 -855.498983 0.0216 MDMin: 174 16:48:22 -855.498981 0.0272 MDMin: 175 16:48:23 -855.498979 0.0258 MDMin: 176 16:48:24 -855.498977 0.0270 MDMin: 177 16:48:25 -855.498975 0.0207 MDMin: 178 16:48:26 -855.498972 0.0249 MDMin: 179 16:48:28 -855.498970 0.0246 MDMin: 180 16:48:28 -855.498968 0.0283 MDMin: 181 16:48:29 -855.498966 0.0212 MDMin: 182 16:48:31 -855.498963 0.0235 MDMin: 183 16:48:31 -855.498961 0.0223 MDMin: 184 16:48:33 -855.498958 0.0281 MDMin: 185 16:48:34 -855.498956 0.0227 MDMin: 186 16:48:35 -855.498953 0.0234 MDMin: 187 16:48:37 -855.498950 0.0201 MDMin: 188 16:48:39 -855.498947 0.0261 MDMin: 189 16:48:40 -855.498944 0.0237 MDMin: 190 16:48:41 -855.498942 0.0247 MDMin: 191 16:48:42 -855.498939 0.0188 MDMin: 192 16:48:43 -855.498936 0.0237 MDMin: 193 16:48:44 -855.498932 0.0230 MDMin: 194 16:48:45 -855.498929 0.0263 MDMin: 195 16:48:46 -855.498926 0.0190 MDMin: 196 16:48:46 -855.498923 0.0221 MDMin: 197 16:48:47 -855.498919 0.0209 MDMin: 198 16:48:48 -855.498916 0.0267 MDMin: 199 16:48:48 -855.498912 0.0206 MDMin: 200 16:48:49 -855.498909 0.0221 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 855.498813 Iterations: 17 Function evaluations: 34 Formation Energy: 0.6787730263271214 Migration Energy: 0.6324062904431003 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:48:51 -1675.120355 0.7546 MDMin: 1 16:48:52 -1675.166345 0.6390 MDMin: 2 16:48:52 -1675.255628 0.3506 MDMin: 3 16:48:54 -1675.311848 0.1227 MDMin: 4 16:48:55 -1675.332631 0.3195 MDMin: 5 16:48:56 -1675.339047 0.3734 MDMin: 6 16:48:57 -1675.340394 0.2188 MDMin: 7 16:48:59 -1675.342325 0.1692 MDMin: 8 16:49:00 -1675.343987 0.2371 MDMin: 9 16:49:01 -1675.344629 0.1220 MDMin: 10 16:49:02 -1675.345094 0.0593 MDMin: 11 16:49:03 -1675.345641 0.0936 MDMin: 12 16:49:04 -1675.346120 0.1814 MDMin: 13 16:49:05 -1675.346362 0.1186 MDMin: 14 16:49:05 -1675.346539 0.0591 MDMin: 15 16:49:06 -1675.346777 0.0714 MDMin: 16 16:49:07 -1675.347036 0.1374 MDMin: 17 16:49:08 -1675.347210 0.1246 MDMin: 18 16:49:09 -1675.347315 0.0391 MDMin: 19 16:49:09 -1675.347464 0.0429 MDMin: 20 16:49:09 -1675.347643 0.1000 MDMin: 21 16:49:10 -1675.347777 0.1287 MDMin: 22 16:49:11 -1675.347838 0.0211 MDMin: 23 16:49:12 -1675.347934 0.0213 MDMin: 24 16:49:13 -1675.348062 0.0550 MDMin: 25 16:49:14 -1675.348186 0.1308 MDMin: 26 16:49:15 -1675.348232 0.0647 MDMin: 27 16:49:16 -1675.348266 0.0125 MDMin: 28 16:49:17 -1675.348326 0.0176 MDMin: 29 16:49:18 -1675.348409 0.0314 MDMin: 30 16:49:19 -1675.348496 0.0988 MDMin: 31 16:49:20 -1675.348532 0.0799 MDMin: 32 16:49:21 -1675.348546 0.0145 MDMin: 33 16:49:21 -1675.348583 0.0186 MDMin: 34 16:49:22 -1675.348634 0.0301 MDMin: 35 16:49:24 -1675.348686 0.0779 MDMin: 36 16:49:25 -1675.348710 0.0497 MDMin: 37 16:49:26 -1675.348725 0.0099 MDMin: 38 16:49:28 -1675.348752 0.0090 MDMin: 39 16:49:29 -1675.348792 0.0205 MDMin: 40 16:49:29 -1675.348837 0.0558 MDMin: 41 16:49:30 -1675.348861 0.0775 MDMin: 42 16:49:32 -1675.348868 0.0341 MDMin: 43 16:49:33 -1675.348887 0.0309 MDMin: 44 16:49:33 -1675.348905 0.0332 MDMin: 45 16:49:34 -1675.348922 0.0262 MDMin: 46 16:49:35 -1675.348938 0.0299 MDMin: 47 16:49:36 -1675.348955 0.0277 MDMin: 48 16:49:37 -1675.348971 0.0310 MDMin: 49 16:49:38 -1675.348985 0.0242 MDMin: 50 16:49:39 -1675.348999 0.0267 MDMin: 51 16:49:40 -1675.349013 0.0246 MDMin: 52 16:49:41 -1675.349027 0.0289 MDMin: 53 16:49:42 -1675.349039 0.0232 MDMin: 54 16:49:44 -1675.349051 0.0245 MDMin: 55 16:49:45 -1675.349064 0.0219 MDMin: 56 16:49:45 -1675.349076 0.0265 MDMin: 57 16:49:46 -1675.349087 0.0227 MDMin: 58 16:49:48 -1675.349097 0.0234 MDMin: 59 16:49:49 -1675.349108 0.0196 MDMin: 60 16:49:51 -1675.349118 0.0239 MDMin: 61 16:49:52 -1675.349129 0.0220 MDMin: 62 16:49:53 -1675.349138 0.0230 MDMin: 63 16:49:54 -1675.349147 0.0182 MDMin: 64 16:49:55 -1675.349156 0.0215 MDMin: 65 16:49:56 -1675.349166 0.0207 MDMin: 66 16:49:58 -1675.349174 0.0230 MDMin: 67 16:49:59 -1675.349182 0.0178 MDMin: 68 16:50:00 -1675.349190 0.0197 MDMin: 69 16:50:01 -1675.349199 0.0190 MDMin: 70 16:50:02 -1675.349207 0.0225 MDMin: 71 16:50:03 -1675.349214 0.0181 MDMin: 72 16:50:04 -1675.349221 0.0188 MDMin: 73 16:50:05 -1675.349228 0.0172 MDMin: 74 16:50:07 -1675.349236 0.0213 MDMin: 75 16:50:08 -1675.349242 0.0186 MDMin: 76 16:50:10 -1675.349249 0.0188 MDMin: 77 16:50:10 -1675.349255 0.0159 MDMin: 78 16:50:11 -1675.349262 0.0196 MDMin: 79 16:50:13 -1675.349268 0.0186 MDMin: 80 16:50:14 -1675.349274 0.0194 MDMin: 81 16:50:15 -1675.349280 0.0153 MDMin: 82 16:50:16 -1675.349285 0.0180 MDMin: 83 16:50:17 -1675.349291 0.0178 MDMin: 84 16:50:18 -1675.349297 0.0201 MDMin: 85 16:50:20 -1675.349302 0.0155 MDMin: 86 16:50:20 -1675.349307 0.0170 MDMin: 87 16:50:22 -1675.349312 0.0164 MDMin: 88 16:50:23 -1675.349318 0.0200 MDMin: 89 16:50:23 -1675.349322 0.0165 MDMin: 90 16:50:25 -1675.349327 0.0169 MDMin: 91 16:50:25 -1675.349331 0.0151 MDMin: 92 16:50:26 -1675.349336 0.0190 MDMin: 93 16:50:27 -1675.349340 0.0173 MDMin: 94 16:50:27 -1675.349345 0.0176 MDMin: 95 16:50:28 -1675.349349 0.0143 MDMin: 96 16:50:29 -1675.349353 0.0177 MDMin: 97 16:50:30 -1675.349357 0.0173 MDMin: 98 16:50:31 -1675.349361 0.0187 MDMin: 99 16:50:31 -1675.349364 0.0144 MDMin: 100 16:50:32 -1675.349368 0.0166 MDMin: 101 16:50:33 -1675.349371 0.0164 MDMin: 102 16:50:33 -1675.349375 0.0195 MDMin: 103 16:50:34 -1675.349378 0.0153 MDMin: 104 16:50:35 -1675.349381 0.0163 MDMin: 105 16:50:35 -1675.349384 0.0152 MDMin: 106 16:50:36 -1675.349388 0.0192 MDMin: 107 16:50:37 -1675.349391 0.0165 MDMin: 108 16:50:38 -1675.349393 0.0169 MDMin: 109 16:50:39 -1675.349396 0.0142 MDMin: 110 16:50:40 -1675.349399 0.0181 MDMin: 111 16:50:41 -1675.349401 0.0172 MDMin: 112 16:50:42 -1675.349404 0.0182 MDMin: 113 16:50:42 -1675.349406 0.0141 MDMin: 114 16:50:43 -1675.349408 0.0170 MDMin: 115 16:50:45 -1675.349411 0.0167 MDMin: 116 16:50:45 -1675.349413 0.0194 MDMin: 117 16:50:46 -1675.349415 0.0148 MDMin: 118 16:50:47 -1675.349417 0.0166 MDMin: 119 16:50:48 -1675.349419 0.0156 MDMin: 120 16:50:49 -1675.349420 0.0197 MDMin: 121 16:50:50 -1675.349422 0.0162 MDMin: 122 16:50:51 -1675.349424 0.0170 MDMin: 123 16:50:52 -1675.349425 0.0146 MDMin: 124 16:50:53 -1675.349427 0.0189 MDMin: 125 16:50:54 -1675.349428 0.0172 MDMin: 126 16:50:55 -1675.349429 0.0182 MDMin: 127 16:50:55 -1675.349430 0.0142 MDMin: 128 16:50:56 -1675.349431 0.0178 MDMin: 129 16:50:57 -1675.349432 0.0170 MDMin: 130 16:50:58 -1675.349433 0.0196 MDMin: 131 16:50:59 -1675.349434 0.0146 MDMin: 132 16:51:00 -1675.349435 0.0171 MDMin: 133 16:51:01 -1675.349436 0.0160 MDMin: 134 16:51:01 -1675.349436 0.0200 MDMin: 135 16:51:02 -1675.349437 0.0156 MDMin: 136 16:51:02 -1675.349437 0.0171 MDMin: 137 16:51:03 -1675.349438 0.0146 MDMin: 138 16:51:04 -1675.349438 0.0191 MDMin: 139 16:51:05 -1675.349438 0.0163 MDMin: 140 16:51:06 -1675.349438 0.0176 MDMin: 141 16:51:07 -1675.349438 0.0134 MDMin: 142 16:51:08 -1675.349438 0.0175 MDMin: 143 16:51:09 -1675.349438 0.0155 MDMin: 144 16:51:09 -1675.349438 0.0180 MDMin: 145 16:51:10 -1675.349437 0.0124 MDMin: 146 16:51:11 -1675.349437 0.0169 MDMin: 147 16:51:12 -1675.349437 0.0134 MDMin: 148 16:51:13 -1675.349436 0.0185 MDMin: 149 16:51:14 -1675.349436 0.0123 MDMin: 150 16:51:15 -1675.349435 0.0161 MDMin: 151 16:51:16 -1675.349434 0.0140 MDMin: 152 16:51:16 -1675.349433 0.0190 MDMin: 153 16:51:17 -1675.349432 0.0160 MDMin: 154 16:51:17 -1675.349431 0.0202 MDMin: 155 16:51:18 -1675.349430 0.0172 MDMin: 156 16:51:18 -1675.349429 0.0196 MDMin: 157 16:51:19 -1675.349428 0.0161 MDMin: 158 16:51:20 -1675.349426 0.0206 MDMin: 159 16:51:20 -1675.349425 0.0190 MDMin: 160 16:51:21 -1675.349423 0.0210 MDMin: 161 16:51:22 -1675.349422 0.0161 MDMin: 162 16:51:23 -1675.349420 0.0195 MDMin: 163 16:51:23 -1675.349418 0.0184 MDMin: 164 16:51:24 -1675.349417 0.0221 MDMin: 165 16:51:25 -1675.349415 0.0171 MDMin: 166 16:51:26 -1675.349413 0.0193 MDMin: 167 16:51:27 -1675.349411 0.0174 MDMin: 168 16:51:28 -1675.349409 0.0222 MDMin: 169 16:51:28 -1675.349406 0.0186 MDMin: 170 16:51:29 -1675.349404 0.0201 MDMin: 171 16:51:29 -1675.349402 0.0167 MDMin: 172 16:51:30 -1675.349399 0.0214 MDMin: 173 16:51:31 -1675.349397 0.0194 MDMin: 174 16:51:32 -1675.349394 0.0217 MDMin: 175 16:51:32 -1675.349392 0.0168 MDMin: 176 16:51:33 -1675.349389 0.0206 MDMin: 177 16:51:34 -1675.349386 0.0192 MDMin: 178 16:51:34 -1675.349383 0.0231 MDMin: 179 16:51:35 -1675.349380 0.0180 MDMin: 180 16:51:36 -1675.349377 0.0205 MDMin: 181 16:51:36 -1675.349374 0.0184 MDMin: 182 16:51:37 -1675.349371 0.0234 MDMin: 183 16:51:38 -1675.349368 0.0197 MDMin: 184 16:51:39 -1675.349364 0.0216 MDMin: 185 16:51:39 -1675.349361 0.0179 MDMin: 186 16:51:40 -1675.349357 0.0230 MDMin: 187 16:51:41 -1675.349354 0.0209 MDMin: 188 16:51:42 -1675.349350 0.0245 MDMin: 189 16:51:42 -1675.349347 0.0204 MDMin: 190 16:51:43 -1675.349344 0.0222 MDMin: 191 16:51:44 -1675.349340 0.0222 MDMin: 192 16:51:45 -1675.349336 0.0287 MDMin: 193 16:51:45 -1675.349332 0.0239 MDMin: 194 16:51:46 -1675.349329 0.0206 MDMin: 195 16:51:47 -1675.349325 0.0254 MDMin: 196 16:51:47 -1675.349320 0.0377 MDMin: 197 16:51:48 -1675.349317 0.0264 MDMin: 198 16:51:49 -1675.349315 0.0214 MDMin: 199 16:51:49 -1675.349311 0.0228 MDMin: 200 16:51:50 -1675.349306 0.0341 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1675.349215 Iterations: 17 Function evaluations: 34 Formation Energy: 0.6783531824598867 Migration Energy: 0.6319856380382589 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:51:54 -2898.175099 0.7540 MDMin: 1 16:51:55 -2898.221028 0.6385 MDMin: 2 16:51:55 -2898.310183 0.3503 MDMin: 3 16:51:56 -2898.366270 0.1223 MDMin: 4 16:51:57 -2898.386972 0.3145 MDMin: 5 16:51:58 -2898.393343 0.3737 MDMin: 6 16:51:59 -2898.394665 0.2187 MDMin: 7 16:52:00 -2898.396585 0.1699 MDMin: 8 16:52:00 -2898.398228 0.2285 MDMin: 9 16:52:01 -2898.398897 0.1233 MDMin: 10 16:52:03 -2898.399360 0.0694 MDMin: 11 16:52:03 -2898.399907 0.0970 MDMin: 12 16:52:04 -2898.400402 0.1533 MDMin: 13 16:52:05 -2898.400672 0.1210 MDMin: 14 16:52:06 -2898.400844 0.0436 MDMin: 15 16:52:07 -2898.401084 0.0488 MDMin: 16 16:52:07 -2898.401365 0.1109 MDMin: 17 16:52:08 -2898.401577 0.1289 MDMin: 18 16:52:09 -2898.401682 0.0305 MDMin: 19 16:52:10 -2898.401830 0.0394 MDMin: 20 16:52:11 -2898.402014 0.0593 MDMin: 21 16:52:12 -2898.402174 0.1265 MDMin: 22 16:52:13 -2898.402233 0.0518 MDMin: 23 16:52:14 -2898.402297 0.0230 MDMin: 24 16:52:15 -2898.402394 0.0401 MDMin: 25 16:52:16 -2898.402511 0.0848 MDMin: 26 16:52:17 -2898.402591 0.1248 MDMin: 27 16:52:18 -2898.402621 0.0163 MDMin: 28 16:52:19 -2898.402687 0.0167 MDMin: 29 16:52:19 -2898.402777 0.0430 MDMin: 30 16:52:20 -2898.402868 0.1215 MDMin: 31 16:52:21 -2898.402900 0.0706 MDMin: 32 16:52:22 -2898.402918 0.0159 MDMin: 33 16:52:23 -2898.402960 0.0142 MDMin: 34 16:52:24 -2898.403020 0.0333 MDMin: 35 16:52:25 -2898.403084 0.0865 MDMin: 36 16:52:26 -2898.403113 0.0749 MDMin: 37 16:52:27 -2898.403125 0.0223 MDMin: 38 16:52:28 -2898.403156 0.0192 MDMin: 39 16:52:29 -2898.403196 0.0423 MDMin: 40 16:52:30 -2898.403233 0.0724 MDMin: 41 16:52:31 -2898.403250 0.0325 MDMin: 42 16:52:32 -2898.403268 0.0143 MDMin: 43 16:52:33 -2898.403296 0.0236 MDMin: 44 16:52:34 -2898.403329 0.0428 MDMin: 45 16:52:34 -2898.403354 0.0634 MDMin: 46 16:52:35 -2898.403366 0.0082 MDMin: 47 16:52:36 -2898.403386 0.0096 MDMin: 48 16:52:36 -2898.403416 0.0146 MDMin: 49 16:52:37 -2898.403450 0.0486 MDMin: 50 16:52:38 -2898.403470 0.0718 MDMin: 51 16:52:38 -2898.403476 0.0154 MDMin: 52 16:52:39 -2898.403492 0.0211 MDMin: 53 16:52:39 -2898.403512 0.0307 MDMin: 54 16:52:40 -2898.403528 0.0440 MDMin: 55 16:52:40 -2898.403538 0.0169 MDMin: 56 16:52:41 -2898.403551 0.0175 MDMin: 57 16:52:42 -2898.403567 0.0222 MDMin: 58 16:52:43 -2898.403583 0.0393 MDMin: 59 16:52:43 -2898.403594 0.0282 MDMin: 60 16:52:44 -2898.403603 0.0168 MDMin: 61 16:52:45 -2898.403615 0.0148 MDMin: 62 16:52:46 -2898.403630 0.0275 MDMin: 63 16:52:47 -2898.403643 0.0370 MDMin: 64 16:52:47 -2898.403651 0.0224 MDMin: 65 16:52:48 -2898.403659 0.0119 MDMin: 66 16:52:49 -2898.403671 0.0186 MDMin: 67 16:52:50 -2898.403684 0.0289 MDMin: 68 16:52:51 -2898.403694 0.0353 MDMin: 69 16:52:52 -2898.403700 0.0110 MDMin: 70 16:52:52 -2898.403709 0.0133 MDMin: 71 16:52:53 -2898.403721 0.0193 MDMin: 72 16:52:54 -2898.403733 0.0366 MDMin: 73 16:52:54 -2898.403740 0.0228 MDMin: 74 16:52:55 -2898.403746 0.0129 MDMin: 75 16:52:56 -2898.403754 0.0120 MDMin: 76 16:52:57 -2898.403765 0.0238 MDMin: 77 16:52:57 -2898.403774 0.0346 MDMin: 78 16:52:58 -2898.403780 0.0189 MDMin: 79 16:52:59 -2898.403785 0.0109 MDMin: 80 16:53:00 -2898.403794 0.0157 MDMin: 81 16:53:01 -2898.403803 0.0255 MDMin: 82 16:53:01 -2898.403811 0.0332 MDMin: 83 16:53:02 -2898.403815 0.0109 MDMin: 84 16:53:03 -2898.403821 0.0112 MDMin: 85 16:53:04 -2898.403830 0.0163 MDMin: 86 16:53:05 -2898.403838 0.0330 MDMin: 87 16:53:05 -2898.403844 0.0234 MDMin: 88 16:53:06 -2898.403847 0.0108 MDMin: 89 16:53:06 -2898.403853 0.0108 MDMin: 90 16:53:07 -2898.403861 0.0194 MDMin: 91 16:53:08 -2898.403869 0.0329 MDMin: 92 16:53:08 -2898.403873 0.0213 MDMin: 93 16:53:09 -2898.403876 0.0106 MDMin: 94 16:53:10 -2898.403882 0.0111 MDMin: 95 16:53:11 -2898.403889 0.0186 MDMin: 96 16:53:12 -2898.403895 0.0347 MDMin: 97 16:53:13 -2898.403899 0.0138 MDMin: 98 16:53:13 -2898.403902 0.0109 MDMin: 99 16:53:14 -2898.403907 0.0122 MDMin: 100 16:53:15 -2898.403913 0.0246 MDMin: 101 16:53:16 -2898.403918 0.0280 MDMin: 102 16:53:17 -2898.403921 0.0120 MDMin: 103 16:53:17 -2898.403924 0.0101 MDMin: 104 16:53:18 -2898.403929 0.0158 MDMin: 105 16:53:19 -2898.403934 0.0265 MDMin: 106 16:53:20 -2898.403937 0.0257 MDMin: 107 16:53:20 -2898.403940 0.0098 MDMin: 108 16:53:21 -2898.403943 0.0096 MDMin: 109 16:53:22 -2898.403948 0.0138 MDMin: 110 16:53:22 -2898.403952 0.0313 MDMin: 111 16:53:23 -2898.403955 0.0202 MDMin: 112 16:53:24 -2898.403957 0.0093 MDMin: 113 16:53:25 -2898.403960 0.0093 MDMin: 114 16:53:25 -2898.403963 0.0146 MDMin: 115 16:53:26 -2898.403967 0.0280 MDMin: 116 16:53:27 -2898.403969 0.0228 MDMin: 117 16:53:28 -2898.403971 0.0089 MDMin: 118 16:53:29 -2898.403973 0.0093 MDMin: 119 16:53:30 -2898.403976 0.0102 MDMin: 120 16:53:30 -2898.403980 0.0251 MDMin: 121 16:53:31 -2898.403981 0.0267 MDMin: 122 16:53:32 -2898.403982 0.0093 MDMin: 123 16:53:33 -2898.403984 0.0113 MDMin: 124 16:53:34 -2898.403986 0.0114 MDMin: 125 16:53:34 -2898.403988 0.0261 MDMin: 126 16:53:35 -2898.403989 0.0168 MDMin: 127 16:53:36 -2898.403989 0.0106 MDMin: 128 16:53:37 -2898.403990 0.0091 MDMin: 129 16:53:37 -2898.403992 0.0157 MDMin: 130 16:53:38 -2898.403993 0.0168 MDMin: 131 16:53:38 -2898.403993 0.0182 MDMin: 132 16:53:39 -2898.403994 0.0138 MDMin: 133 16:53:40 -2898.403994 0.0117 MDMin: 134 16:53:41 -2898.403994 0.0138 MDMin: 135 16:53:41 -2898.403995 0.0212 MDMin: 136 16:53:42 -2898.403995 0.0215 MDMin: 137 16:53:43 -2898.403995 0.0133 MDMin: 138 16:53:43 -2898.403994 0.0089 MDMin: 139 16:53:44 -2898.403994 0.0153 MDMin: 140 16:53:44 -2898.403994 0.0210 MDMin: 141 16:53:45 -2898.403993 0.0212 MDMin: 142 16:53:45 -2898.403993 0.0085 MDMin: 143 16:53:46 -2898.403992 0.0109 MDMin: 144 16:53:47 -2898.403991 0.0141 MDMin: 145 16:53:47 -2898.403990 0.0256 MDMin: 146 16:53:48 -2898.403989 0.0140 MDMin: 147 16:53:49 -2898.403988 0.0109 MDMin: 148 16:53:49 -2898.403987 0.0106 MDMin: 149 16:53:50 -2898.403985 0.0191 MDMin: 150 16:53:50 -2898.403983 0.0221 MDMin: 151 16:53:51 -2898.403982 0.0147 MDMin: 152 16:53:51 -2898.403981 0.0122 MDMin: 153 16:53:52 -2898.403979 0.0138 MDMin: 154 16:53:52 -2898.403976 0.0186 MDMin: 155 16:53:53 -2898.403974 0.0238 MDMin: 156 16:53:54 -2898.403973 0.0143 MDMin: 157 16:53:54 -2898.403971 0.0148 MDMin: 158 16:53:55 -2898.403968 0.0156 MDMin: 159 16:53:55 -2898.403965 0.0246 MDMin: 160 16:53:56 -2898.403963 0.0182 MDMin: 161 16:53:57 -2898.403961 0.0176 MDMin: 162 16:53:58 -2898.403958 0.0185 MDMin: 163 16:53:58 -2898.403955 0.0181 MDMin: 164 16:53:59 -2898.403951 0.0232 MDMin: 165 16:54:00 -2898.403949 0.0175 MDMin: 166 16:54:00 -2898.403947 0.0176 MDMin: 167 16:54:01 -2898.403944 0.0227 MDMin: 168 16:54:02 -2898.403941 0.0328 MDMin: 169 16:54:02 -2898.403939 0.0203 MDMin: 170 16:54:03 -2898.403936 0.0174 MDMin: 171 16:54:04 -2898.403933 0.0202 MDMin: 172 16:54:04 -2898.403930 0.0298 MDMin: 173 16:54:05 -2898.403927 0.0233 MDMin: 174 16:54:06 -2898.403925 0.0170 MDMin: 175 16:54:06 -2898.403922 0.0176 MDMin: 176 16:54:07 -2898.403918 0.0262 MDMin: 177 16:54:07 -2898.403914 0.0262 MDMin: 178 16:54:08 -2898.403912 0.0174 MDMin: 179 16:54:09 -2898.403909 0.0158 MDMin: 180 16:54:10 -2898.403905 0.0228 MDMin: 181 16:54:10 -2898.403901 0.0269 MDMin: 182 16:54:11 -2898.403898 0.0198 MDMin: 183 16:54:11 -2898.403895 0.0149 MDMin: 184 16:54:12 -2898.403891 0.0196 MDMin: 185 16:54:12 -2898.403886 0.0252 MDMin: 186 16:54:13 -2898.403883 0.0241 MDMin: 187 16:54:14 -2898.403880 0.0140 MDMin: 188 16:54:15 -2898.403876 0.0165 MDMin: 189 16:54:15 -2898.403871 0.0224 MDMin: 190 16:54:16 -2898.403866 0.0285 MDMin: 191 16:54:17 -2898.403863 0.0139 MDMin: 192 16:54:18 -2898.403859 0.0148 MDMin: 193 16:54:18 -2898.403854 0.0198 MDMin: 194 16:54:19 -2898.403849 0.0298 MDMin: 195 16:54:20 -2898.403845 0.0159 MDMin: 196 16:54:21 -2898.403841 0.0145 MDMin: 197 16:54:21 -2898.403836 0.0174 MDMin: 198 16:54:22 -2898.403830 0.0274 MDMin: 199 16:54:23 -2898.403826 0.0198 MDMin: 200 16:54:24 -2898.403823 0.0145 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2898.403739 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6782144516905646 Migration Energy: 0.6318646224831355 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.6324062904431003, 0.6787730263271214] [5, 0.6319856380382589, 0.6783531824598867] [6, 0.6318646224831355, 0.6782144516905646] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.6324062904431003, 0.6319856380382589] Fitting Results: (array([0.6315443 , 0.05516753]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.6319856380382589, 0.6318646224831355] Fitting Results: (array([0.63169839, 0.03590571]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.6324062904431003, 0.6319856380382589, 0.6318646224831355] Fitting Results: (array([0.63161207, 0.05026929]), array([1.28696436e-09]), 2, array([1.73212763, 0.00796621])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.6787730263271214, 0.6783531824598867] Fitting Results: (array([0.67791269, 0.05506149]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.6783531824598867, 0.6782144516905646] Fitting Results: (array([0.67802389, 0.04116188]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.6787730263271214, 0.6783531824598867, 0.6782144516905646] Fitting Results: (array([0.6779616 , 0.05152685]), array([6.70158646e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.6316983923249991, 8.632204982428338e-05] Vacancy Formation Energy: [0.6780238874469902, 6.22912860435143e-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" 0.6316983923249991 "source-unit" "eV" "source-std-uncert-value" 8.632204982428338e-05 } "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" [ "fcc" ] } "host-a" { "source-value" 4.045353233814239 "source-unit" "angstrom" } "host-b" { "source-value" 4.045353233814239 "source-unit" "angstrom" } "host-c" { "source-value" 4.045353233814239 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Al" ] } } { "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" 0.6780238874469902 "source-unit" "eV" "source-std-uncert-value" 6.22912860435143e-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" [ "fcc" ] } "host-a" { "source-value" 4.045353233814239 "source-unit" "angstrom" } "host-b" { "source-value" 4.045353233814239 "source-unit" "angstrom" } "host-c" { "source-value" 4.045353233814239 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" -13.440156745260625 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.045353233814239 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.045353233814239 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.045353233814239 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Al" ] } } ]