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: Si Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 diamond [5.430999979376793] Cell Size Min: 3 Cell Size Max: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Calculating Size 3 ... Step Time Energy fmax MDMin: 0 12:55:40 -991.605714 0.9230 MDMin: 1 12:55:41 -991.651774 0.4549 MDMin: 2 12:55:42 -991.699579 0.5452 MDMin: 3 12:55:44 -991.712437 0.9992 MDMin: 4 12:55:45 -991.731028 0.4971 MDMin: 5 12:55:46 -991.747820 0.3253 MDMin: 6 12:55:48 -991.756102 0.2738 MDMin: 7 12:55:52 -991.763379 0.3254 MDMin: 8 12:55:59 -991.766278 0.4975 MDMin: 9 12:56:06 -991.770986 0.5132 MDMin: 10 12:56:11 -991.779199 0.3363 MDMin: 11 12:56:17 -991.783990 0.2124 MDMin: 12 12:56:22 -991.787247 0.2012 MDMin: 13 12:56:26 -991.789965 0.2373 MDMin: 14 12:56:29 -991.792130 0.2804 MDMin: 15 12:56:34 -991.794448 0.2730 MDMin: 16 12:56:36 -991.797097 0.2026 MDMin: 17 12:56:40 -991.799161 0.1364 MDMin: 18 12:56:42 -991.800773 0.1190 MDMin: 19 12:56:43 -991.802296 0.1331 MDMin: 20 12:56:45 -991.803616 0.1634 MDMin: 21 12:56:48 -991.804857 0.1691 MDMin: 22 12:56:51 -991.806114 0.1309 MDMin: 23 12:56:52 -991.807175 0.0951 MDMin: 24 12:56:54 -991.808082 0.0943 MDMin: 25 12:56:55 -991.809017 0.0895 MDMin: 26 12:56:56 -991.809857 0.1090 MDMin: 27 12:56:58 -991.810608 0.1103 MDMin: 28 12:56:59 -991.811321 0.0874 MDMin: 29 12:57:00 -991.811934 0.0799 MDMin: 30 12:57:01 -991.812496 0.0786 MDMin: 31 12:57:03 -991.813105 0.0749 MDMin: 32 12:57:04 -991.813658 0.0855 MDMin: 33 12:57:06 -991.814142 0.0792 MDMin: 34 12:57:07 -991.814583 0.0697 MDMin: 35 12:57:09 -991.814978 0.0710 MDMin: 36 12:57:10 -991.815392 0.0727 MDMin: 37 12:57:11 -991.815899 0.0735 MDMin: 38 12:57:12 -991.816419 0.0746 MDMin: 39 12:57:13 -991.816914 0.0752 MDMin: 40 12:57:14 -991.817382 0.0768 MDMin: 41 12:57:15 -991.817837 0.0776 MDMin: 42 12:57:17 -991.818385 0.0783 MDMin: 43 12:57:18 -991.819075 0.0784 MDMin: 44 12:57:19 -991.819759 0.0785 MDMin: 45 12:57:20 -991.820379 0.0783 MDMin: 46 12:57:21 -991.820525 0.0542 MDMin: 47 12:57:22 -991.820625 0.0531 MDMin: 48 12:57:23 -991.820740 0.0535 MDMin: 49 12:57:24 -991.820864 0.0535 MDMin: 50 12:57:26 -991.820968 0.0529 MDMin: 51 12:57:27 -991.821053 0.0516 MDMin: 52 12:57:28 -991.821123 0.0500 MDMin: 53 12:57:29 -991.821189 0.0480 MDMin: 54 12:57:30 -991.821271 0.0449 MDMin: 55 12:57:31 -991.821354 0.0409 MDMin: 56 12:57:32 -991.821422 0.0372 MDMin: 57 12:57:33 -991.821476 0.0341 MDMin: 58 12:57:34 -991.821523 0.0312 MDMin: 59 12:57:35 -991.821569 0.0296 MDMin: 60 12:57:36 -991.821625 0.0293 MDMin: 61 12:57:37 -991.821679 0.0288 MDMin: 62 12:57:38 -991.821724 0.0284 MDMin: 63 12:57:40 -991.821760 0.0281 MDMin: 64 12:57:41 -991.821792 0.0279 MDMin: 65 12:57:42 -991.821824 0.0275 MDMin: 66 12:57:44 -991.821863 0.0272 MDMin: 67 12:57:44 -991.821899 0.0267 MDMin: 68 12:57:46 -991.821928 0.0264 MDMin: 69 12:57:47 -991.821952 0.0261 MDMin: 70 12:57:48 -991.821974 0.0259 MDMin: 71 12:57:49 -991.821997 0.0255 MDMin: 72 12:57:50 -991.822024 0.0252 MDMin: 73 12:57:51 -991.822047 0.0248 MDMin: 74 12:57:52 -991.822066 0.0245 MDMin: 75 12:57:53 -991.822081 0.0242 MDMin: 76 12:57:54 -991.822096 0.0240 MDMin: 77 12:57:55 -991.822113 0.0237 MDMin: 78 12:57:57 -991.822131 0.0233 MDMin: 79 12:57:58 -991.822146 0.0230 MDMin: 80 12:57:59 -991.822157 0.0227 MDMin: 81 12:58:00 -991.822167 0.0225 MDMin: 82 12:58:02 -991.822177 0.0223 MDMin: 83 12:58:03 -991.822189 0.0220 MDMin: 84 12:58:04 -991.822200 0.0216 MDMin: 85 12:58:05 -991.822210 0.0213 MDMin: 86 12:58:06 -991.822217 0.0211 MDMin: 87 12:58:07 -991.822223 0.0209 MDMin: 88 12:58:08 -991.822230 0.0207 MDMin: 89 12:58:09 -991.822237 0.0204 MDMin: 90 12:58:10 -991.822244 0.0201 MDMin: 91 12:58:11 -991.822249 0.0199 MDMin: 92 12:58:12 -991.822254 0.0197 MDMin: 93 12:58:14 -991.822257 0.0195 MDMin: 94 12:58:15 -991.822262 0.0193 MDMin: 95 12:58:16 -991.822266 0.0190 MDMin: 96 12:58:17 -991.822270 0.0188 MDMin: 97 12:58:18 -991.822272 0.0185 MDMin: 98 12:58:19 -991.822275 0.0184 MDMin: 99 12:58:20 -991.822277 0.0182 MDMin: 100 12:58:21 -991.822279 0.0180 MDMin: 101 12:58:22 -991.822281 0.0177 MDMin: 102 12:58:23 -991.822283 0.0175 MDMin: 103 12:58:24 -991.822284 0.0173 MDMin: 104 12:58:25 -991.822285 0.0172 MDMin: 105 12:58:26 -991.822286 0.0170 MDMin: 106 12:58:27 -991.822286 0.0168 MDMin: 107 12:58:28 -991.822287 0.0166 MDMin: 108 12:58:29 -991.822287 0.0164 MDMin: 109 12:58:30 -991.822287 0.0163 MDMin: 110 12:58:31 -991.822287 0.0161 MDMin: 111 12:58:32 -991.822287 0.0160 MDMin: 112 12:58:33 -991.822287 0.0158 MDMin: 113 12:58:34 -991.822286 0.0156 MDMin: 114 12:58:36 -991.822286 0.0154 MDMin: 115 12:58:37 -991.822285 0.0153 MDMin: 116 12:58:38 -991.822284 0.0152 MDMin: 117 12:58:39 -991.822283 0.0150 MDMin: 118 12:58:40 -991.822282 0.0148 MDMin: 119 12:58:42 -991.822281 0.0146 MDMin: 120 12:58:44 -991.822280 0.0145 MDMin: 121 12:58:45 -991.822279 0.0144 MDMin: 122 12:58:46 -991.822278 0.0143 MDMin: 123 12:58:47 -991.822276 0.0141 MDMin: 124 12:58:48 -991.822274 0.0140 MDMin: 125 12:58:49 -991.822273 0.0138 MDMin: 126 12:58:50 -991.822271 0.0137 MDMin: 127 12:58:51 -991.822270 0.0136 MDMin: 128 12:58:51 -991.822269 0.0135 MDMin: 129 12:58:52 -991.822267 0.0133 MDMin: 130 12:58:53 -991.822265 0.0132 MDMin: 131 12:58:54 -991.822263 0.0130 MDMin: 132 12:58:55 -991.822261 0.0129 MDMin: 133 12:58:56 -991.822259 0.0128 MDMin: 134 12:58:57 -991.822258 0.0127 MDMin: 135 12:58:58 -991.822256 0.0126 MDMin: 136 12:58:59 -991.822253 0.0125 MDMin: 137 12:59:00 -991.822251 0.0124 MDMin: 138 12:59:01 -991.822250 0.0123 MDMin: 139 12:59:01 -991.822248 0.0122 MDMin: 140 12:59:02 -991.822246 0.0121 MDMin: 141 12:59:03 -991.822244 0.0120 MDMin: 142 12:59:04 -991.822241 0.0118 MDMin: 143 12:59:05 -991.822239 0.0117 MDMin: 144 12:59:06 -991.822238 0.0117 MDMin: 145 12:59:07 -991.822236 0.0116 MDMin: 146 12:59:08 -991.822234 0.0115 MDMin: 147 12:59:09 -991.822232 0.0114 MDMin: 148 12:59:10 -991.822229 0.0113 MDMin: 149 12:59:12 -991.822227 0.0112 MDMin: 150 12:59:14 -991.822225 0.0111 MDMin: 151 12:59:15 -991.822223 0.0110 MDMin: 152 12:59:17 -991.822221 0.0109 MDMin: 153 12:59:18 -991.822219 0.0108 MDMin: 154 12:59:19 -991.822217 0.0107 MDMin: 155 12:59:20 -991.822215 0.0106 MDMin: 156 12:59:21 -991.822213 0.0106 MDMin: 157 12:59:22 -991.822211 0.0105 MDMin: 158 12:59:23 -991.822209 0.0104 MDMin: 159 12:59:24 -991.822207 0.0103 MDMin: 160 12:59:25 -991.822204 0.0103 MDMin: 161 12:59:26 -991.822202 0.0102 MDMin: 162 12:59:27 -991.822200 0.0101 MDMin: 163 12:59:28 -991.822198 0.0100 MDMin: 164 12:59:29 -991.822196 0.0100 MDMin: 165 12:59:30 -991.822194 0.0099 MDMin: 166 12:59:31 -991.822192 0.0098 MDMin: 167 12:59:32 -991.822190 0.0097 MDMin: 168 12:59:33 -991.822188 0.0096 MDMin: 169 12:59:34 -991.822186 0.0096 MDMin: 170 12:59:35 -991.822184 0.0095 MDMin: 171 12:59:36 -991.822182 0.0094 MDMin: 172 12:59:37 -991.822180 0.0094 MDMin: 173 12:59:37 -991.822178 0.0093 MDMin: 174 12:59:38 -991.822175 0.0092 MDMin: 175 12:59:39 -991.822174 0.0092 MDMin: 176 12:59:40 -991.822172 0.0091 MDMin: 177 12:59:41 -991.822170 0.0090 MDMin: 178 12:59:42 -991.822168 0.0090 MDMin: 179 12:59:43 -991.822166 0.0089 MDMin: 180 12:59:44 -991.822164 0.0088 MDMin: 181 12:59:45 -991.822162 0.0088 MDMin: 182 12:59:46 -991.822160 0.0087 MDMin: 183 12:59:47 -991.822158 0.0087 MDMin: 184 12:59:48 -991.822156 0.0086 MDMin: 185 12:59:49 -991.822154 0.0085 MDMin: 186 12:59:50 -991.822152 0.0085 MDMin: 187 12:59:51 -991.822150 0.0084 MDMin: 188 12:59:52 -991.822148 0.0084 MDMin: 189 12:59:53 -991.822147 0.0083 MDMin: 190 12:59:54 -991.822145 0.0083 MDMin: 191 12:59:55 -991.822143 0.0082 MDMin: 192 12:59:56 -991.822141 0.0081 MDMin: 193 12:59:57 -991.822139 0.0081 MDMin: 194 12:59:58 -991.822137 0.0083 MDMin: 195 12:59:59 -991.822137 0.0086 MDMin: 196 13:00:00 -991.822137 0.0087 MDMin: 197 13:00:01 -991.822139 0.0089 MDMin: 198 13:00:02 -991.822142 0.0091 MDMin: 199 13:00:03 -991.822147 0.0093 MDMin: 200 13:00:04 -991.822153 0.0094 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 991.826770 Iterations: 15 Function evaluations: 30 Formation Energy: 3.288118391615285 Migration Energy: 0.3351119275716883 Calculating Size 4 ... Step Time Energy fmax MDMin: 0 13:00:13 -2362.089237 0.9274 MDMin: 1 13:00:14 -2362.135518 0.4557 MDMin: 2 13:00:15 -2362.183295 0.5465 MDMin: 3 13:00:16 -2362.195827 1.0056 MDMin: 4 13:00:17 -2362.214441 0.4968 MDMin: 5 13:00:18 -2362.231396 0.3252 MDMin: 6 13:00:19 -2362.239745 0.2728 MDMin: 7 13:00:20 -2362.246992 0.3262 MDMin: 8 13:00:21 -2362.250158 0.4976 MDMin: 9 13:00:22 -2362.255003 0.5219 MDMin: 10 13:00:23 -2362.262944 0.3452 MDMin: 11 13:00:24 -2362.267603 0.2154 MDMin: 12 13:00:25 -2362.270795 0.2008 MDMin: 13 13:00:26 -2362.273548 0.2431 MDMin: 14 13:00:27 -2362.275766 0.3085 MDMin: 15 13:00:28 -2362.278090 0.2940 MDMin: 16 13:00:29 -2362.280608 0.2178 MDMin: 17 13:00:30 -2362.282532 0.1419 MDMin: 18 13:00:31 -2362.284107 0.1233 MDMin: 19 13:00:32 -2362.285617 0.1610 MDMin: 20 13:00:33 -2362.286907 0.1877 MDMin: 21 13:00:34 -2362.288151 0.1887 MDMin: 22 13:00:35 -2362.289374 0.1342 MDMin: 23 13:00:35 -2362.290379 0.0950 MDMin: 24 13:00:36 -2362.291291 0.0932 MDMin: 25 13:00:38 -2362.292213 0.1059 MDMin: 26 13:00:39 -2362.293016 0.1228 MDMin: 27 13:00:40 -2362.293763 0.1187 MDMin: 28 13:00:41 -2362.294463 0.0851 MDMin: 29 13:00:41 -2362.295058 0.0794 MDMin: 30 13:00:42 -2362.295641 0.0776 MDMin: 31 13:00:43 -2362.296246 0.0746 MDMin: 32 13:00:45 -2362.296779 0.0890 MDMin: 33 13:00:46 -2362.297278 0.0761 MDMin: 34 13:00:47 -2362.297758 0.0752 MDMin: 35 13:00:48 -2362.298208 0.0768 MDMin: 36 13:00:50 -2362.298734 0.0786 MDMin: 37 13:00:51 -2362.299365 0.0793 MDMin: 38 13:00:52 -2362.299992 0.0806 MDMin: 39 13:00:53 -2362.300590 0.0815 MDMin: 40 13:00:54 -2362.301153 0.0830 MDMin: 41 13:00:55 -2362.301717 0.0838 MDMin: 42 13:00:56 -2362.302450 0.0843 MDMin: 43 13:00:57 -2362.303326 0.0843 MDMin: 44 13:00:58 -2362.304136 0.0599 MDMin: 45 13:00:59 -2362.304281 0.0530 MDMin: 46 13:01:00 -2362.304404 0.0530 MDMin: 47 13:01:00 -2362.304522 0.0526 MDMin: 48 13:01:01 -2362.304668 0.0514 MDMin: 49 13:01:02 -2362.304816 0.0493 MDMin: 50 13:01:03 -2362.304939 0.0474 MDMin: 51 13:01:04 -2362.305040 0.0440 MDMin: 52 13:01:05 -2362.305128 0.0414 MDMin: 53 13:01:06 -2362.305213 0.0384 MDMin: 54 13:01:07 -2362.305319 0.0345 MDMin: 55 13:01:08 -2362.305425 0.0325 MDMin: 56 13:01:09 -2362.305513 0.0362 MDMin: 57 13:01:10 -2362.305587 0.0308 MDMin: 58 13:01:11 -2362.305652 0.0306 MDMin: 59 13:01:12 -2362.305716 0.0304 MDMin: 60 13:01:13 -2362.305795 0.0300 MDMin: 61 13:01:14 -2362.305873 0.0296 MDMin: 62 13:01:14 -2362.305938 0.0293 MDMin: 63 13:01:15 -2362.305992 0.0290 MDMin: 64 13:01:16 -2362.306041 0.0288 MDMin: 65 13:01:17 -2362.306091 0.0285 MDMin: 66 13:01:18 -2362.306151 0.0281 MDMin: 67 13:01:20 -2362.306208 0.0277 MDMin: 68 13:01:21 -2362.306256 0.0274 MDMin: 69 13:01:23 -2362.306296 0.0272 MDMin: 70 13:01:24 -2362.306332 0.0270 MDMin: 71 13:01:25 -2362.306372 0.0267 MDMin: 72 13:01:26 -2362.306418 0.0263 MDMin: 73 13:01:27 -2362.306460 0.0259 MDMin: 74 13:01:28 -2362.306495 0.0257 MDMin: 75 13:01:28 -2362.306525 0.0254 MDMin: 76 13:01:29 -2362.306552 0.0252 MDMin: 77 13:01:30 -2362.306584 0.0249 MDMin: 78 13:01:31 -2362.306619 0.0246 MDMin: 79 13:01:32 -2362.306650 0.0243 MDMin: 80 13:01:33 -2362.306675 0.0241 MDMin: 81 13:01:34 -2362.306697 0.0238 MDMin: 82 13:01:35 -2362.306718 0.0236 MDMin: 83 13:01:36 -2362.306743 0.0233 MDMin: 84 13:01:37 -2362.306770 0.0230 MDMin: 85 13:01:38 -2362.306792 0.0227 MDMin: 86 13:01:39 -2362.306811 0.0225 MDMin: 87 13:01:40 -2362.306827 0.0223 MDMin: 88 13:01:41 -2362.306843 0.0222 MDMin: 89 13:01:42 -2362.306862 0.0219 MDMin: 90 13:01:43 -2362.306882 0.0216 MDMin: 91 13:01:44 -2362.306898 0.0213 MDMin: 92 13:01:45 -2362.306911 0.0211 MDMin: 93 13:01:46 -2362.306923 0.0210 MDMin: 94 13:01:47 -2362.306935 0.0208 MDMin: 95 13:01:48 -2362.306950 0.0205 MDMin: 96 13:01:49 -2362.306963 0.0202 MDMin: 97 13:01:50 -2362.306975 0.0200 MDMin: 98 13:01:51 -2362.306984 0.0199 MDMin: 99 13:01:52 -2362.306993 0.0197 MDMin: 100 13:01:53 -2362.307002 0.0195 MDMin: 101 13:01:54 -2362.307013 0.0192 MDMin: 102 13:01:55 -2362.307022 0.0190 MDMin: 103 13:01:56 -2362.307030 0.0188 MDMin: 104 13:01:57 -2362.307036 0.0187 MDMin: 105 13:01:58 -2362.307042 0.0185 MDMin: 106 13:01:59 -2362.307049 0.0183 MDMin: 107 13:01:59 -2362.307056 0.0181 MDMin: 108 13:02:01 -2362.307062 0.0179 MDMin: 109 13:02:02 -2362.307067 0.0177 MDMin: 110 13:02:03 -2362.307072 0.0176 MDMin: 111 13:02:04 -2362.307076 0.0175 MDMin: 112 13:02:05 -2362.307081 0.0173 MDMin: 113 13:02:06 -2362.307085 0.0170 MDMin: 114 13:02:07 -2362.307089 0.0169 MDMin: 115 13:02:08 -2362.307092 0.0167 MDMin: 116 13:02:09 -2362.307095 0.0166 MDMin: 117 13:02:10 -2362.307097 0.0165 MDMin: 118 13:02:10 -2362.307100 0.0163 MDMin: 119 13:02:11 -2362.307102 0.0161 MDMin: 120 13:02:12 -2362.307104 0.0159 MDMin: 121 13:02:13 -2362.307106 0.0158 MDMin: 122 13:02:14 -2362.307107 0.0157 MDMin: 123 13:02:15 -2362.307108 0.0155 MDMin: 124 13:02:16 -2362.307109 0.0154 MDMin: 125 13:02:17 -2362.307110 0.0152 MDMin: 126 13:02:18 -2362.307111 0.0151 MDMin: 127 13:02:19 -2362.307111 0.0149 MDMin: 128 13:02:20 -2362.307112 0.0148 MDMin: 129 13:02:21 -2362.307112 0.0147 MDMin: 130 13:02:22 -2362.307112 0.0145 MDMin: 131 13:02:23 -2362.307111 0.0144 MDMin: 132 13:02:24 -2362.307111 0.0143 MDMin: 133 13:02:25 -2362.307111 0.0142 MDMin: 134 13:02:26 -2362.307110 0.0141 MDMin: 135 13:02:27 -2362.307109 0.0139 MDMin: 136 13:02:28 -2362.307108 0.0138 MDMin: 137 13:02:28 -2362.307107 0.0136 MDMin: 138 13:02:30 -2362.307106 0.0135 MDMin: 139 13:02:31 -2362.307105 0.0134 MDMin: 140 13:02:32 -2362.307104 0.0133 MDMin: 141 13:02:33 -2362.307102 0.0132 MDMin: 142 13:02:34 -2362.307100 0.0131 MDMin: 143 13:02:35 -2362.307099 0.0129 MDMin: 144 13:02:36 -2362.307097 0.0128 MDMin: 145 13:02:37 -2362.307096 0.0128 MDMin: 146 13:02:38 -2362.307094 0.0127 MDMin: 147 13:02:39 -2362.307092 0.0126 MDMin: 148 13:02:40 -2362.307090 0.0124 MDMin: 149 13:02:41 -2362.307087 0.0123 MDMin: 150 13:02:42 -2362.307085 0.0122 MDMin: 151 13:02:43 -2362.307084 0.0121 MDMin: 152 13:02:44 -2362.307082 0.0121 MDMin: 153 13:02:45 -2362.307079 0.0120 MDMin: 154 13:02:46 -2362.307077 0.0118 MDMin: 155 13:02:47 -2362.307074 0.0117 MDMin: 156 13:02:48 -2362.307072 0.0116 MDMin: 157 13:02:49 -2362.307069 0.0116 MDMin: 158 13:02:50 -2362.307067 0.0115 MDMin: 159 13:02:51 -2362.307065 0.0114 MDMin: 160 13:02:52 -2362.307062 0.0113 MDMin: 161 13:02:53 -2362.307059 0.0112 MDMin: 162 13:02:54 -2362.307056 0.0111 MDMin: 163 13:02:54 -2362.307054 0.0110 MDMin: 164 13:02:56 -2362.307052 0.0109 MDMin: 165 13:02:57 -2362.307049 0.0109 MDMin: 166 13:02:58 -2362.307046 0.0108 MDMin: 167 13:02:59 -2362.307043 0.0107 MDMin: 168 13:03:00 -2362.307041 0.0111 MDMin: 169 13:03:01 -2362.307040 0.0115 MDMin: 170 13:03:02 -2362.307041 0.0119 MDMin: 171 13:03:03 -2362.307044 0.0122 MDMin: 172 13:03:04 -2362.307049 0.0125 MDMin: 173 13:03:05 -2362.307057 0.0128 MDMin: 174 13:03:06 -2362.307069 0.0131 MDMin: 175 13:03:07 -2362.307083 0.0133 MDMin: 176 13:03:08 -2362.307097 0.0135 MDMin: 177 13:03:09 -2362.307114 0.0137 MDMin: 178 13:03:10 -2362.307133 0.0139 MDMin: 179 13:03:10 -2362.307159 0.0140 MDMin: 180 13:03:11 -2362.307189 0.0142 MDMin: 181 13:03:12 -2362.307222 0.0143 MDMin: 182 13:03:13 -2362.307254 0.0144 MDMin: 183 13:03:14 -2362.307286 0.0145 MDMin: 184 13:03:15 -2362.307320 0.0145 MDMin: 185 13:03:16 -2362.307361 0.0146 MDMin: 186 13:03:17 -2362.307411 0.0146 MDMin: 187 13:03:18 -2362.307462 0.0146 MDMin: 188 13:03:19 -2362.307512 0.0146 MDMin: 189 13:03:20 -2362.307561 0.0146 MDMin: 190 13:03:21 -2362.307608 0.0145 MDMin: 191 13:03:22 -2362.307661 0.0145 MDMin: 192 13:03:23 -2362.307724 0.0144 MDMin: 193 13:03:24 -2362.307792 0.0143 MDMin: 194 13:03:25 -2362.307858 0.0142 MDMin: 195 13:03:26 -2362.307921 0.0140 MDMin: 196 13:03:27 -2362.307980 0.0139 MDMin: 197 13:03:27 -2362.308041 0.0138 MDMin: 198 13:03:28 -2362.308110 0.0136 MDMin: 199 13:03:29 -2362.308189 0.0134 MDMin: 200 13:03:30 -2362.308267 0.0132 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2362.314146 Iterations: 15 Function evaluations: 30 Formation Energy: 3.2814224643411762 Migration Energy: 0.33443187617513104 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 13:03:39 -4621.530558 0.9280 MDMin: 1 13:03:40 -4621.576812 0.4548 MDMin: 2 13:03:42 -4621.624381 0.5459 MDMin: 3 13:03:43 -4621.636741 1.0059 MDMin: 4 13:03:44 -4621.655332 0.4964 MDMin: 5 13:03:45 -4621.672287 0.3250 MDMin: 6 13:03:47 -4621.680651 0.2723 MDMin: 7 13:03:48 -4621.687848 0.3261 MDMin: 8 13:03:50 -4621.691011 0.4975 MDMin: 9 13:03:51 -4621.695823 0.5240 MDMin: 10 13:03:52 -4621.703755 0.3479 MDMin: 11 13:03:53 -4621.708454 0.2176 MDMin: 12 13:03:54 -4621.711655 0.2001 MDMin: 13 13:03:55 -4621.714412 0.2415 MDMin: 14 13:03:56 -4621.716637 0.3079 MDMin: 15 13:03:57 -4621.718947 0.2972 MDMin: 16 13:03:58 -4621.721454 0.2216 MDMin: 17 13:03:59 -4621.723375 0.1452 MDMin: 18 13:04:00 -4621.724942 0.1240 MDMin: 19 13:04:01 -4621.726456 0.1629 MDMin: 20 13:04:02 -4621.727753 0.1914 MDMin: 21 13:04:03 -4621.728988 0.1954 MDMin: 22 13:04:04 -4621.730194 0.1390 MDMin: 23 13:04:05 -4621.731185 0.0959 MDMin: 24 13:04:06 -4621.732093 0.0931 MDMin: 25 13:04:07 -4621.733016 0.1134 MDMin: 26 13:04:08 -4621.733817 0.1313 MDMin: 27 13:04:09 -4621.734557 0.1275 MDMin: 28 13:04:10 -4621.735245 0.0899 MDMin: 29 13:04:11 -4621.735828 0.0792 MDMin: 30 13:04:13 -4621.736413 0.0773 MDMin: 31 13:04:14 -4621.737018 0.0795 MDMin: 32 13:04:15 -4621.737543 0.0905 MDMin: 33 13:04:16 -4621.738039 0.0839 MDMin: 34 13:04:17 -4621.738511 0.0754 MDMin: 35 13:04:18 -4621.738955 0.0769 MDMin: 36 13:04:19 -4621.739500 0.0788 MDMin: 37 13:04:20 -4621.740144 0.0795 MDMin: 38 13:04:21 -4621.740771 0.0809 MDMin: 39 13:04:22 -4621.741365 0.0819 MDMin: 40 13:04:24 -4621.741921 0.0835 MDMin: 41 13:04:25 -4621.742495 0.0842 MDMin: 42 13:04:26 -4621.743276 0.0847 MDMin: 43 13:04:27 -4621.744176 0.0847 MDMin: 44 13:04:28 -4621.745006 0.0846 MDMin: 45 13:04:29 -4621.745214 0.0671 MDMin: 46 13:04:30 -4621.745337 0.0651 MDMin: 47 13:04:31 -4621.745455 0.0643 MDMin: 48 13:04:32 -4621.745601 0.0627 MDMin: 49 13:04:33 -4621.745748 0.0600 MDMin: 50 13:04:34 -4621.745870 0.0566 MDMin: 51 13:04:36 -4621.745970 0.0531 MDMin: 52 13:04:36 -4621.746058 0.0496 MDMin: 53 13:04:37 -4621.746144 0.0458 MDMin: 54 13:04:38 -4621.746250 0.0407 MDMin: 55 13:04:40 -4621.746356 0.0353 MDMin: 56 13:04:41 -4621.746445 0.0363 MDMin: 57 13:04:42 -4621.746519 0.0300 MDMin: 58 13:04:43 -4621.746585 0.0299 MDMin: 59 13:04:44 -4621.746651 0.0297 MDMin: 60 13:04:45 -4621.746732 0.0294 MDMin: 61 13:04:46 -4621.746811 0.0290 MDMin: 62 13:04:47 -4621.746878 0.0287 MDMin: 63 13:04:48 -4621.746934 0.0284 MDMin: 64 13:04:49 -4621.746985 0.0283 MDMin: 65 13:04:50 -4621.747038 0.0280 MDMin: 66 13:04:51 -4621.747101 0.0277 MDMin: 67 13:04:52 -4621.747161 0.0273 MDMin: 68 13:04:53 -4621.747212 0.0271 MDMin: 69 13:04:54 -4621.747255 0.0268 MDMin: 70 13:04:55 -4621.747295 0.0267 MDMin: 71 13:04:56 -4621.747337 0.0264 MDMin: 72 13:04:57 -4621.747387 0.0261 MDMin: 73 13:04:58 -4621.747433 0.0257 MDMin: 74 13:04:59 -4621.747472 0.0255 MDMin: 75 13:05:00 -4621.747506 0.0253 MDMin: 76 13:05:01 -4621.747537 0.0251 MDMin: 77 13:05:02 -4621.747572 0.0248 MDMin: 78 13:05:03 -4621.747612 0.0245 MDMin: 79 13:05:04 -4621.747647 0.0242 MDMin: 80 13:05:05 -4621.747677 0.0240 MDMin: 81 13:05:06 -4621.747703 0.0238 MDMin: 82 13:05:07 -4621.747728 0.0236 MDMin: 83 13:05:08 -4621.747757 0.0234 MDMin: 84 13:05:09 -4621.747789 0.0231 MDMin: 85 13:05:10 -4621.747816 0.0228 MDMin: 86 13:05:11 -4621.747839 0.0226 MDMin: 87 13:05:12 -4621.747859 0.0224 MDMin: 88 13:05:13 -4621.747879 0.0223 MDMin: 89 13:05:14 -4621.747904 0.0220 MDMin: 90 13:05:15 -4621.747929 0.0217 MDMin: 91 13:05:16 -4621.747949 0.0214 MDMin: 92 13:05:17 -4621.747967 0.0213 MDMin: 93 13:05:18 -4621.747983 0.0211 MDMin: 94 13:05:19 -4621.747999 0.0210 MDMin: 95 13:05:20 -4621.748019 0.0207 MDMin: 96 13:05:21 -4621.748037 0.0205 MDMin: 97 13:05:22 -4621.748053 0.0202 MDMin: 98 13:05:23 -4621.748067 0.0201 MDMin: 99 13:05:24 -4621.748079 0.0199 MDMin: 100 13:05:25 -4621.748093 0.0198 MDMin: 101 13:05:26 -4621.748108 0.0195 MDMin: 102 13:05:27 -4621.748122 0.0193 MDMin: 103 13:05:28 -4621.748135 0.0191 MDMin: 104 13:05:29 -4621.748145 0.0190 MDMin: 105 13:05:30 -4621.748155 0.0189 MDMin: 106 13:05:31 -4621.748165 0.0187 MDMin: 107 13:05:32 -4621.748177 0.0185 MDMin: 108 13:05:33 -4621.748188 0.0183 MDMin: 109 13:05:34 -4621.748197 0.0181 MDMin: 110 13:05:35 -4621.748205 0.0180 MDMin: 111 13:05:36 -4621.748213 0.0179 MDMin: 112 13:05:37 -4621.748221 0.0177 MDMin: 113 13:05:38 -4621.748230 0.0175 MDMin: 114 13:05:39 -4621.748238 0.0173 MDMin: 115 13:05:40 -4621.748245 0.0172 MDMin: 116 13:05:41 -4621.748251 0.0171 MDMin: 117 13:05:42 -4621.748256 0.0169 MDMin: 118 13:05:43 -4621.748263 0.0168 MDMin: 119 13:05:44 -4621.748269 0.0166 MDMin: 120 13:05:45 -4621.748275 0.0165 MDMin: 121 13:05:46 -4621.748280 0.0163 MDMin: 122 13:05:47 -4621.748285 0.0162 MDMin: 123 13:05:48 -4621.748289 0.0161 MDMin: 124 13:05:49 -4621.748293 0.0160 MDMin: 125 13:05:50 -4621.748297 0.0158 MDMin: 126 13:05:51 -4621.748302 0.0156 MDMin: 127 13:05:52 -4621.748306 0.0155 MDMin: 128 13:05:53 -4621.748309 0.0154 MDMin: 129 13:05:54 -4621.748312 0.0153 MDMin: 130 13:05:55 -4621.748314 0.0152 MDMin: 131 13:05:56 -4621.748318 0.0150 MDMin: 132 13:05:57 -4621.748321 0.0149 MDMin: 133 13:05:58 -4621.748323 0.0148 MDMin: 134 13:05:59 -4621.748325 0.0146 MDMin: 135 13:06:00 -4621.748327 0.0145 MDMin: 136 13:06:01 -4621.748329 0.0144 MDMin: 137 13:06:02 -4621.748331 0.0143 MDMin: 138 13:06:03 -4621.748333 0.0142 MDMin: 139 13:06:04 -4621.748335 0.0141 MDMin: 140 13:06:05 -4621.748336 0.0140 MDMin: 141 13:06:06 -4621.748337 0.0139 MDMin: 142 13:06:07 -4621.748338 0.0138 MDMin: 143 13:06:08 -4621.748339 0.0137 MDMin: 144 13:06:09 -4621.748340 0.0135 MDMin: 145 13:06:10 -4621.748341 0.0134 MDMin: 146 13:06:11 -4621.748341 0.0133 MDMin: 147 13:06:12 -4621.748342 0.0132 MDMin: 148 13:06:13 -4621.748342 0.0131 MDMin: 149 13:06:14 -4621.748342 0.0130 MDMin: 150 13:06:15 -4621.748342 0.0129 MDMin: 151 13:06:16 -4621.748342 0.0128 MDMin: 152 13:06:18 -4621.748342 0.0127 MDMin: 153 13:06:19 -4621.748342 0.0126 MDMin: 154 13:06:20 -4621.748342 0.0125 MDMin: 155 13:06:22 -4621.748342 0.0124 MDMin: 156 13:06:23 -4621.748341 0.0123 MDMin: 157 13:06:24 -4621.748341 0.0122 MDMin: 158 13:06:25 -4621.748340 0.0121 MDMin: 159 13:06:26 -4621.748339 0.0120 MDMin: 160 13:06:27 -4621.748339 0.0119 MDMin: 161 13:06:28 -4621.748338 0.0119 MDMin: 162 13:06:29 -4621.748337 0.0118 MDMin: 163 13:06:30 -4621.748336 0.0117 MDMin: 164 13:06:31 -4621.748335 0.0116 MDMin: 165 13:06:32 -4621.748334 0.0115 MDMin: 166 13:06:33 -4621.748333 0.0114 MDMin: 167 13:06:34 -4621.748332 0.0113 MDMin: 168 13:06:35 -4621.748331 0.0113 MDMin: 169 13:06:36 -4621.748330 0.0116 MDMin: 170 13:06:37 -4621.748331 0.0121 MDMin: 171 13:06:39 -4621.748334 0.0126 MDMin: 172 13:06:40 -4621.748340 0.0130 MDMin: 173 13:06:41 -4621.748348 0.0133 MDMin: 174 13:06:42 -4621.748358 0.0136 MDMin: 175 13:06:43 -4621.748369 0.0139 MDMin: 176 13:06:44 -4621.748384 0.0141 MDMin: 177 13:06:45 -4621.748406 0.0144 MDMin: 178 13:06:46 -4621.748431 0.0147 MDMin: 179 13:06:47 -4621.748457 0.0149 MDMin: 180 13:06:48 -4621.748485 0.0151 MDMin: 181 13:06:49 -4621.748513 0.0152 MDMin: 182 13:06:50 -4621.748544 0.0153 MDMin: 183 13:06:51 -4621.748584 0.0155 MDMin: 184 13:06:52 -4621.748632 0.0156 MDMin: 185 13:06:53 -4621.748681 0.0157 MDMin: 186 13:06:55 -4621.748729 0.0157 MDMin: 187 13:06:56 -4621.748776 0.0158 MDMin: 188 13:06:57 -4621.748823 0.0158 MDMin: 189 13:06:58 -4621.748877 0.0158 MDMin: 190 13:06:59 -4621.748943 0.0158 MDMin: 191 13:07:00 -4621.749013 0.0157 MDMin: 192 13:07:01 -4621.749082 0.0156 MDMin: 193 13:07:02 -4621.749147 0.0156 MDMin: 194 13:07:03 -4621.749209 0.0155 MDMin: 195 13:07:04 -4621.749274 0.0154 MDMin: 196 13:07:05 -4621.749349 0.0152 MDMin: 197 13:07:06 -4621.749435 0.0151 MDMin: 198 13:07:07 -4621.749520 0.0149 MDMin: 199 13:07:08 -4621.749601 0.0147 MDMin: 200 13:07:09 -4621.749676 0.0146 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4621.756222 Iterations: 15 Function evaluations: 30 Formation Energy: 3.2795502488452257 Migration Energy: 0.3342283144611429 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [3, 0.3351119275716883, 3.288118391615285] [4, 0.33443187617513104, 3.2814224643411762] [5, 0.3342283144611429, 3.2795502488452257] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [0.3351119275716883, 0.33443187617513104] Fitting Results: (array([0.33393562, 0.03176024]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.33443187617513104, 0.3342283144611429] Fitting Results: (array([0.33401474, 0.02669662]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [0.3351119275716883, 0.33443187617513104, 0.3342283144611429] Fitting Results: (array([0.33396954, 0.03071923]), array([5.02636318e-10]), 2, array([1.73240492, 0.02128544])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [3.288118391615285, 3.2814224643411762] Fitting Results: (array([3.27653625, 0.3127179 ]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [3.2814224643411762, 3.2795502488452257] Fitting Results: (array([3.27758596, 0.24553646]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [3.288118391615285, 3.2814224643411762, 3.2795502488452257] Fitting Results: (array([3.27698628, 0.29890637]), array([8.84769829e-08]), 2, array([1.73240492, 0.02128544])) Vacancy Migration Energy: [0.334014741515319, 4.519916515210998e-05] Vacancy Formation Energy: [3.277585957177341, 0.000599678713173013] 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" 0.334014741515319 "source-unit" "eV" "source-std-uncert-value" 4.519916515210998e-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" [ "diamond" ] } "host-a" { "source-value" 5.430999979376793 "source-unit" "angstrom" } "host-b" { "source-value" 5.430999979376793 "source-unit" "angstrom" } "host-c" { "source-value" 5.430999979376793 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 3.277585957177341 "source-unit" "eV" "source-std-uncert-value" 0.000599678713173013 } "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" [ "diamond" ] } "host-a" { "source-value" 5.430999979376793 "source-unit" "angstrom" } "host-b" { "source-value" 5.430999979376793 "source-unit" "angstrom" } "host-c" { "source-value" 5.430999979376793 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } "reservoir-cohesive-potential-energy" { "source-value" -37.04000000533938 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "diamond" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.430999979376793 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.430999979376793 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.430999979376793 "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" "Fd-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Si" ] } } ]