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: Cu Sim_LAMMPS_MEAM_AsadiZaeemNouranian_2015_Cu__SM_239791545509_000 fcc [3.620386689901352] 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 11:58:08 -900.002207 1.9975 MDMin: 1 11:58:09 -900.285254 1.3887 MDMin: 2 11:58:11 -900.613358 0.3796 MDMin: 3 11:58:11 -900.712033 0.2140 MDMin: 4 11:58:12 -900.733421 0.1717 MDMin: 5 11:58:13 -900.742770 0.1742 MDMin: 6 11:58:14 -900.749245 0.1223 MDMin: 7 11:58:15 -900.753661 0.1153 MDMin: 8 11:58:17 -900.756628 0.0809 MDMin: 9 11:58:18 -900.759129 0.0622 MDMin: 10 11:58:19 -900.761407 0.0775 MDMin: 11 11:58:20 -900.763182 0.0812 MDMin: 12 11:58:20 -900.764436 0.0573 MDMin: 13 11:58:21 -900.765608 0.0473 MDMin: 14 11:58:22 -900.766835 0.0489 MDMin: 15 11:58:22 -900.767949 0.0531 MDMin: 16 11:58:23 -900.768755 0.0470 MDMin: 17 11:58:24 -900.769390 0.0314 MDMin: 18 11:58:24 -900.770064 0.0308 MDMin: 19 11:58:25 -900.770755 0.0365 MDMin: 20 11:58:26 -900.771312 0.0370 MDMin: 21 11:58:27 -900.771668 0.0258 MDMin: 22 11:58:27 -900.772002 0.0193 MDMin: 23 11:58:28 -900.772377 0.0203 MDMin: 24 11:58:29 -900.772739 0.0243 MDMin: 25 11:58:30 -900.772985 0.0275 MDMin: 26 11:58:31 -900.773137 0.0127 MDMin: 27 11:58:32 -900.773316 0.0130 MDMin: 28 11:58:32 -900.773524 0.0126 MDMin: 29 11:58:33 -900.773712 0.0233 MDMin: 30 11:58:33 -900.773809 0.0142 MDMin: 31 11:58:34 -900.773873 0.0090 MDMin: 32 11:58:34 -900.773963 0.0069 MDMin: 33 11:58:34 -900.774073 0.0083 MDMin: 34 11:58:35 -900.774176 0.0156 MDMin: 35 11:58:35 -900.774221 0.0140 MDMin: 36 11:58:35 -900.774240 0.0059 MDMin: 37 11:58:36 -900.774277 0.0048 MDMin: 38 11:58:37 -900.774326 0.0052 MDMin: 39 11:58:37 -900.774376 0.0076 MDMin: 40 11:58:37 -900.774407 0.0151 MDMin: 41 11:58:38 -900.774413 0.0062 MDMin: 42 11:58:38 -900.774428 0.0041 MDMin: 43 11:58:39 -900.774442 0.0038 MDMin: 44 11:58:39 -900.774456 0.0036 MDMin: 45 11:58:40 -900.774469 0.0048 MDMin: 46 11:58:41 -900.774478 0.0038 MDMin: 47 11:58:42 -900.774486 0.0029 MDMin: 48 11:58:43 -900.774493 0.0022 MDMin: 49 11:58:43 -900.774501 0.0031 MDMin: 50 11:58:44 -900.774509 0.0034 MDMin: 51 11:58:45 -900.774513 0.0028 MDMin: 52 11:58:45 -900.774517 0.0015 MDMin: 53 11:58:47 -900.774515 0.0031 MDMin: 54 11:58:48 -900.774514 0.0021 MDMin: 55 11:58:49 -900.774509 0.0027 MDMin: 56 11:58:50 -900.774504 0.0026 MDMin: 57 11:58:51 -900.774499 0.0019 MDMin: 58 11:58:52 -900.774494 0.0019 MDMin: 59 11:58:52 -900.774487 0.0019 MDMin: 60 11:58:53 -900.774478 0.0021 MDMin: 61 11:58:54 -900.774472 0.0023 MDMin: 62 11:58:55 -900.774468 0.0019 MDMin: 63 11:58:55 -900.774463 0.0020 MDMin: 64 11:58:56 -900.774456 0.0020 MDMin: 65 11:58:56 -900.774449 0.0031 MDMin: 66 11:58:57 -900.774445 0.0024 MDMin: 67 11:58:58 -900.774441 0.0021 MDMin: 68 11:58:59 -900.774436 0.0022 MDMin: 69 11:58:59 -900.774430 0.0022 MDMin: 70 11:59:00 -900.774424 0.0027 MDMin: 71 11:59:00 -900.774419 0.0026 MDMin: 72 11:59:00 -900.774416 0.0024 MDMin: 73 11:59:01 -900.774412 0.0025 MDMin: 74 11:59:01 -900.774407 0.0026 MDMin: 75 11:59:02 -900.774402 0.0027 MDMin: 76 11:59:02 -900.774397 0.0033 MDMin: 77 11:59:02 -900.774395 0.0028 MDMin: 78 11:59:03 -900.774392 0.0029 MDMin: 79 11:59:04 -900.774388 0.0030 MDMin: 80 11:59:04 -900.774383 0.0031 MDMin: 81 11:59:04 -900.774380 0.0035 MDMin: 82 11:59:05 -900.774377 0.0033 MDMin: 83 11:59:05 -900.774375 0.0033 MDMin: 84 11:59:06 -900.774372 0.0034 MDMin: 85 11:59:06 -900.774369 0.0036 MDMin: 86 11:59:06 -900.774366 0.0037 MDMin: 87 11:59:07 -900.774364 0.0038 MDMin: 88 11:59:08 -900.774363 0.0039 MDMin: 89 11:59:09 -900.774361 0.0040 MDMin: 90 11:59:10 -900.774359 0.0041 MDMin: 91 11:59:11 -900.774357 0.0043 MDMin: 92 11:59:11 -900.774356 0.0044 MDMin: 93 11:59:13 -900.774355 0.0045 MDMin: 94 11:59:14 -900.774354 0.0046 MDMin: 95 11:59:15 -900.774352 0.0048 MDMin: 96 11:59:16 -900.774351 0.0049 MDMin: 97 11:59:17 -900.774351 0.0051 MDMin: 98 11:59:18 -900.774350 0.0052 MDMin: 99 11:59:19 -900.774350 0.0053 MDMin: 100 11:59:20 -900.774350 0.0054 MDMin: 101 11:59:21 -900.774349 0.0056 MDMin: 102 11:59:21 -900.774349 0.0057 MDMin: 103 11:59:22 -900.774350 0.0058 MDMin: 104 11:59:22 -900.774350 0.0059 MDMin: 105 11:59:23 -900.774350 0.0061 MDMin: 106 11:59:24 -900.774351 0.0062 MDMin: 107 11:59:25 -900.774352 0.0064 MDMin: 108 11:59:25 -900.774353 0.0065 MDMin: 109 11:59:26 -900.774354 0.0066 MDMin: 110 11:59:27 -900.774355 0.0067 MDMin: 111 11:59:27 -900.774356 0.0068 MDMin: 112 11:59:27 -900.774358 0.0069 MDMin: 113 11:59:28 -900.774360 0.0071 MDMin: 114 11:59:28 -900.774361 0.0071 MDMin: 115 11:59:29 -900.774363 0.0072 MDMin: 116 11:59:30 -900.774351 0.0118 MDMin: 117 11:59:31 -900.774338 0.0119 MDMin: 118 11:59:32 -900.774318 0.0119 MDMin: 119 11:59:32 -900.774293 0.0120 MDMin: 120 11:59:33 -900.774270 0.0121 MDMin: 121 11:59:34 -900.774257 0.0122 MDMin: 122 11:59:35 -900.774244 0.0123 MDMin: 123 11:59:36 -900.774227 0.0123 MDMin: 124 11:59:37 -900.774207 0.0124 MDMin: 125 11:59:37 -900.774190 0.0125 MDMin: 126 11:59:38 -900.774182 0.0125 MDMin: 127 11:59:40 -900.774172 0.0125 MDMin: 128 11:59:41 -900.774158 0.0126 MDMin: 129 11:59:42 -900.774142 0.0126 MDMin: 130 11:59:43 -900.774130 0.0126 MDMin: 131 11:59:43 -900.774123 0.0126 MDMin: 132 11:59:44 -900.774115 0.0126 MDMin: 133 11:59:45 -900.774104 0.0126 MDMin: 134 11:59:47 -900.774092 0.0125 MDMin: 135 11:59:48 -900.774082 0.0125 MDMin: 136 11:59:49 -900.774077 0.0124 MDMin: 137 11:59:50 -900.774071 0.0124 MDMin: 138 11:59:51 -900.774064 0.0123 MDMin: 139 11:59:53 -900.774056 0.0122 MDMin: 140 11:59:54 -900.774049 0.0121 MDMin: 141 11:59:55 -900.774045 0.0120 MDMin: 142 11:59:55 -900.774042 0.0119 MDMin: 143 11:59:56 -900.774038 0.0118 MDMin: 144 11:59:56 -900.774032 0.0180 MDMin: 145 11:59:57 -900.774019 0.0179 MDMin: 146 11:59:57 -900.773995 0.0177 MDMin: 147 11:59:58 -900.773962 0.0174 MDMin: 148 11:59:58 -900.773923 0.0171 MDMin: 149 11:59:59 -900.773893 0.0167 MDMin: 150 12:00:00 -900.773884 0.0166 MDMin: 151 12:00:01 -900.773867 0.0164 MDMin: 152 12:00:02 -900.773843 0.0161 MDMin: 153 12:00:02 -900.773817 0.0156 MDMin: 154 12:00:03 -900.773799 0.0153 MDMin: 155 12:00:04 -900.773793 0.0152 MDMin: 156 12:00:05 -900.773781 0.0149 MDMin: 157 12:00:06 -900.773765 0.0145 MDMin: 158 12:00:08 -900.773747 0.0140 MDMin: 159 12:00:08 -900.773734 0.0136 MDMin: 160 12:00:09 -900.773729 0.0134 MDMin: 161 12:00:09 -900.773722 0.0132 MDMin: 162 12:00:10 -900.773705 0.0201 MDMin: 163 12:00:10 -900.773695 0.0199 MDMin: 164 12:00:12 -900.773676 0.0195 MDMin: 165 12:00:13 -900.773645 0.0189 MDMin: 166 12:00:14 -900.773606 0.0181 MDMin: 167 12:00:15 -900.773560 0.0171 MDMin: 168 12:00:16 -900.773516 0.0160 MDMin: 169 12:00:17 -900.773502 0.0156 MDMin: 170 12:00:18 -900.773499 0.0155 MDMin: 171 12:00:18 -900.773489 0.0152 MDMin: 172 12:00:19 -900.773479 0.0148 MDMin: 173 12:00:19 -900.773466 0.0144 MDMin: 174 12:00:20 -900.773454 0.0139 MDMin: 175 12:00:20 -900.773443 0.0135 MDMin: 176 12:00:21 -900.773436 0.0132 MDMin: 177 12:00:23 -900.773418 0.0201 MDMin: 178 12:00:24 -900.773414 0.0200 MDMin: 179 12:00:25 -900.773400 0.0196 MDMin: 180 12:00:26 -900.773377 0.0189 MDMin: 181 12:00:27 -900.773345 0.0181 MDMin: 182 12:00:28 -900.773307 0.0170 MDMin: 183 12:00:29 -900.773276 0.0160 MDMin: 184 12:00:30 -900.773270 0.0158 MDMin: 185 12:00:30 -900.773256 0.0153 MDMin: 186 12:00:31 -900.773239 0.0147 MDMin: 187 12:00:31 -900.773223 0.0141 MDMin: 188 12:00:32 -900.773214 0.0137 MDMin: 189 12:00:32 -900.773208 0.0135 MDMin: 190 12:00:33 -900.773199 0.0130 MDMin: 191 12:00:34 -900.773182 0.0194 MDMin: 192 12:00:35 -900.773179 0.0192 MDMin: 193 12:00:37 -900.773167 0.0188 MDMin: 194 12:00:37 -900.773146 0.0181 MDMin: 195 12:00:38 -900.773118 0.0172 MDMin: 196 12:00:40 -900.773087 0.0161 MDMin: 197 12:00:41 -900.773066 0.0153 MDMin: 198 12:00:41 -900.773062 0.0151 MDMin: 199 12:00:42 -900.773050 0.0146 MDMin: 200 12:00:43 -900.773038 0.0141 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 900.770578 Iterations: 14 Function evaluations: 28 Formation Energy: 0.9205710848334547 Migration Energy: 1.0088510194856326 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:00:48 -1763.758851 2.0030 MDMin: 1 12:00:49 -1764.043281 1.3913 MDMin: 2 12:00:49 -1764.372209 0.3794 MDMin: 3 12:00:51 -1764.471203 0.2146 MDMin: 4 12:00:52 -1764.492750 0.1734 MDMin: 5 12:00:52 -1764.502052 0.1752 MDMin: 6 12:00:53 -1764.508440 0.1232 MDMin: 7 12:00:55 -1764.512676 0.1156 MDMin: 8 12:00:56 -1764.515397 0.0795 MDMin: 9 12:00:57 -1764.517743 0.0603 MDMin: 10 12:00:58 -1764.519863 0.0755 MDMin: 11 12:00:59 -1764.521505 0.0790 MDMin: 12 12:01:00 -1764.522660 0.0551 MDMin: 13 12:01:01 -1764.523753 0.0453 MDMin: 14 12:01:02 -1764.524918 0.0469 MDMin: 15 12:01:03 -1764.526000 0.0521 MDMin: 16 12:01:04 -1764.526803 0.0462 MDMin: 17 12:01:05 -1764.527449 0.0315 MDMin: 18 12:01:06 -1764.528148 0.0301 MDMin: 19 12:01:08 -1764.528891 0.0365 MDMin: 20 12:01:08 -1764.529531 0.0377 MDMin: 21 12:01:09 -1764.529969 0.0297 MDMin: 22 12:01:10 -1764.530371 0.0200 MDMin: 23 12:01:12 -1764.530830 0.0217 MDMin: 24 12:01:12 -1764.531306 0.0254 MDMin: 25 12:01:13 -1764.531682 0.0329 MDMin: 26 12:01:13 -1764.531929 0.0158 MDMin: 27 12:01:14 -1764.532188 0.0145 MDMin: 28 12:01:14 -1764.532495 0.0144 MDMin: 29 12:01:14 -1764.532801 0.0248 MDMin: 30 12:01:15 -1764.533019 0.0220 MDMin: 31 12:01:15 -1764.533158 0.0113 MDMin: 32 12:01:17 -1764.533328 0.0088 MDMin: 33 12:01:18 -1764.533535 0.0125 MDMin: 34 12:01:19 -1764.533739 0.0192 MDMin: 35 12:01:19 -1764.533866 0.0195 MDMin: 36 12:01:21 -1764.533942 0.0065 MDMin: 37 12:01:21 -1764.534049 0.0075 MDMin: 38 12:01:22 -1764.534188 0.0065 MDMin: 39 12:01:22 -1764.534335 0.0159 MDMin: 40 12:01:23 -1764.534427 0.0193 MDMin: 41 12:01:24 -1764.534458 0.0050 MDMin: 42 12:01:24 -1764.534523 0.0056 MDMin: 43 12:01:25 -1764.534607 0.0042 MDMin: 44 12:01:25 -1764.534702 0.0100 MDMin: 45 12:01:26 -1764.534771 0.0184 MDMin: 46 12:01:27 -1764.534788 0.0036 MDMin: 47 12:01:28 -1764.534826 0.0045 MDMin: 48 12:01:29 -1764.534873 0.0046 MDMin: 49 12:01:30 -1764.534920 0.0101 MDMin: 50 12:01:30 -1764.534946 0.0086 MDMin: 51 12:01:32 -1764.534960 0.0033 MDMin: 52 12:01:33 -1764.534979 0.0034 MDMin: 53 12:01:34 -1764.535001 0.0031 MDMin: 54 12:01:35 -1764.535020 0.0025 MDMin: 55 12:01:36 -1764.535035 0.0086 MDMin: 56 12:01:38 -1764.535039 0.0095 MDMin: 57 12:01:39 -1764.535040 0.0054 MDMin: 58 12:01:40 -1764.535042 0.0026 MDMin: 59 12:01:41 -1764.535044 0.0019 MDMin: 60 12:01:42 -1764.535047 0.0032 MDMin: 61 12:01:43 -1764.535048 0.0065 MDMin: 62 12:01:45 -1764.535048 0.0058 MDMin: 63 12:01:46 -1764.535049 0.0020 MDMin: 64 12:01:46 -1764.535048 0.0019 MDMin: 65 12:01:46 -1764.535048 0.0032 MDMin: 66 12:01:47 -1764.535047 0.0065 MDMin: 67 12:01:48 -1764.535046 0.0061 MDMin: 68 12:01:50 -1764.535045 0.0016 MDMin: 69 12:01:51 -1764.535044 0.0017 MDMin: 70 12:01:52 -1764.535042 0.0017 MDMin: 71 12:01:52 -1764.535038 0.0018 MDMin: 72 12:01:52 -1764.535034 0.0048 MDMin: 73 12:01:53 -1764.535031 0.0079 MDMin: 74 12:01:54 -1764.535030 0.0041 MDMin: 75 12:01:54 -1764.535029 0.0021 MDMin: 76 12:01:55 -1764.535027 0.0020 MDMin: 77 12:01:55 -1764.535024 0.0021 MDMin: 78 12:01:56 -1764.535021 0.0024 MDMin: 79 12:01:56 -1764.535019 0.0035 MDMin: 80 12:01:56 -1764.535017 0.0022 MDMin: 81 12:01:57 -1764.535015 0.0023 MDMin: 82 12:01:58 -1764.535013 0.0024 MDMin: 83 12:01:58 -1764.535010 0.0025 MDMin: 84 12:01:59 -1764.535008 0.0026 MDMin: 85 12:01:59 -1764.535006 0.0030 MDMin: 86 12:02:00 -1764.535005 0.0027 MDMin: 87 12:02:00 -1764.535003 0.0027 MDMin: 88 12:02:01 -1764.535002 0.0028 MDMin: 89 12:02:01 -1764.535000 0.0032 MDMin: 90 12:02:03 -1764.534998 0.0034 MDMin: 91 12:02:03 -1764.534997 0.0031 MDMin: 92 12:02:04 -1764.534996 0.0031 MDMin: 93 12:02:05 -1764.534995 0.0033 MDMin: 94 12:02:06 -1764.534994 0.0034 MDMin: 95 12:02:07 -1764.534992 0.0038 MDMin: 96 12:02:08 -1764.534992 0.0036 MDMin: 97 12:02:08 -1764.534991 0.0036 MDMin: 98 12:02:09 -1764.534990 0.0038 MDMin: 99 12:02:10 -1764.534990 0.0039 MDMin: 100 12:02:11 -1764.534989 0.0040 MDMin: 101 12:02:11 -1764.534989 0.0041 MDMin: 102 12:02:12 -1764.534988 0.0042 MDMin: 103 12:02:13 -1764.534988 0.0043 MDMin: 104 12:02:14 -1764.534988 0.0045 MDMin: 105 12:02:15 -1764.534988 0.0046 MDMin: 106 12:02:16 -1764.534988 0.0047 MDMin: 107 12:02:17 -1764.534988 0.0048 MDMin: 108 12:02:18 -1764.534989 0.0049 MDMin: 109 12:02:19 -1764.534989 0.0051 MDMin: 110 12:02:20 -1764.534990 0.0052 MDMin: 111 12:02:21 -1764.534990 0.0053 MDMin: 112 12:02:22 -1764.534991 0.0054 MDMin: 113 12:02:22 -1764.534992 0.0055 MDMin: 114 12:02:23 -1764.534993 0.0057 MDMin: 115 12:02:23 -1764.534994 0.0058 MDMin: 116 12:02:24 -1764.534996 0.0060 MDMin: 117 12:02:24 -1764.534997 0.0061 MDMin: 118 12:02:25 -1764.534998 0.0062 MDMin: 119 12:02:26 -1764.534999 0.0063 MDMin: 120 12:02:27 -1764.535002 0.0064 MDMin: 121 12:02:28 -1764.535004 0.0066 MDMin: 122 12:02:29 -1764.535005 0.0066 MDMin: 123 12:02:30 -1764.535007 0.0067 MDMin: 124 12:02:30 -1764.535009 0.0068 MDMin: 125 12:02:30 -1764.534995 0.0114 MDMin: 126 12:02:31 -1764.534984 0.0114 MDMin: 127 12:02:32 -1764.534966 0.0115 MDMin: 128 12:02:33 -1764.534943 0.0116 MDMin: 129 12:02:33 -1764.534922 0.0116 MDMin: 130 12:02:34 -1764.534910 0.0117 MDMin: 131 12:02:36 -1764.534898 0.0118 MDMin: 132 12:02:37 -1764.534881 0.0118 MDMin: 133 12:02:38 -1764.534862 0.0119 MDMin: 134 12:02:38 -1764.534845 0.0120 MDMin: 135 12:02:40 -1764.534835 0.0120 MDMin: 136 12:02:41 -1764.534826 0.0121 MDMin: 137 12:02:41 -1764.534815 0.0121 MDMin: 138 12:02:42 -1764.534802 0.0121 MDMin: 139 12:02:43 -1764.534790 0.0122 MDMin: 140 12:02:44 -1764.534782 0.0122 MDMin: 141 12:02:44 -1764.534775 0.0122 MDMin: 142 12:02:45 -1764.534766 0.0122 MDMin: 143 12:02:46 -1764.534756 0.0122 MDMin: 144 12:02:46 -1764.534747 0.0122 MDMin: 145 12:02:47 -1764.534740 0.0121 MDMin: 146 12:02:47 -1764.534735 0.0121 MDMin: 147 12:02:48 -1764.534729 0.0121 MDMin: 148 12:02:49 -1764.534722 0.0120 MDMin: 149 12:02:49 -1764.534715 0.0119 MDMin: 150 12:02:50 -1764.534711 0.0118 MDMin: 151 12:02:50 -1764.534707 0.0118 MDMin: 152 12:02:51 -1764.534704 0.0117 MDMin: 153 12:02:52 -1764.534699 0.0116 MDMin: 154 12:02:53 -1764.534694 0.0176 MDMin: 155 12:02:54 -1764.534683 0.0175 MDMin: 156 12:02:54 -1764.534663 0.0174 MDMin: 157 12:02:55 -1764.534633 0.0171 MDMin: 158 12:02:55 -1764.534594 0.0168 MDMin: 159 12:02:56 -1764.534548 0.0163 MDMin: 160 12:02:57 -1764.534506 0.0158 MDMin: 161 12:02:58 -1764.534497 0.0157 MDMin: 162 12:02:59 -1764.534490 0.0156 MDMin: 163 12:03:00 -1764.534478 0.0153 MDMin: 164 12:03:01 -1764.534461 0.0150 MDMin: 165 12:03:02 -1764.534439 0.0146 MDMin: 166 12:03:03 -1764.534420 0.0140 MDMin: 167 12:03:04 -1764.534412 0.0138 MDMin: 168 12:03:05 -1764.534409 0.0137 MDMin: 169 12:03:07 -1764.534401 0.0135 MDMin: 170 12:03:08 -1764.534391 0.0131 MDMin: 171 12:03:09 -1764.534375 0.0200 MDMin: 172 12:03:10 -1764.534368 0.0199 MDMin: 173 12:03:11 -1764.534351 0.0196 MDMin: 174 12:03:12 -1764.534324 0.0191 MDMin: 175 12:03:13 -1764.534289 0.0184 MDMin: 176 12:03:13 -1764.534256 0.0177 MDMin: 177 12:03:13 -1764.534243 0.0174 MDMin: 178 12:03:14 -1764.534232 0.0171 MDMin: 179 12:03:14 -1764.534215 0.0167 MDMin: 180 12:03:15 -1764.534193 0.0161 MDMin: 181 12:03:16 -1764.534167 0.0154 MDMin: 182 12:03:16 -1764.534149 0.0148 MDMin: 183 12:03:18 -1764.534143 0.0146 MDMin: 184 12:03:19 -1764.534133 0.0142 MDMin: 185 12:03:19 -1764.534119 0.0137 MDMin: 186 12:03:20 -1764.534094 0.0200 MDMin: 187 12:03:20 -1764.534090 0.0199 MDMin: 188 12:03:21 -1764.534077 0.0195 MDMin: 189 12:03:21 -1764.534054 0.0189 MDMin: 190 12:03:22 -1764.534023 0.0180 MDMin: 191 12:03:22 -1764.533986 0.0170 MDMin: 192 12:03:23 -1764.533961 0.0162 MDMin: 193 12:03:23 -1764.533956 0.0161 MDMin: 194 12:03:23 -1764.533942 0.0156 MDMin: 195 12:03:24 -1764.533928 0.0151 MDMin: 196 12:03:24 -1764.533914 0.0146 MDMin: 197 12:03:25 -1764.533904 0.0142 MDMin: 198 12:03:25 -1764.533895 0.0138 MDMin: 199 12:03:25 -1764.533885 0.0134 MDMin: 200 12:03:26 -1764.533875 0.0129 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1764.531308 Iterations: 14 Function evaluations: 28 Formation Energy: 0.9201169862330971 Migration Energy: 1.0085750533046394 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:03:31 -3052.317571 2.0053 MDMin: 1 12:03:32 -3052.602607 1.3924 MDMin: 2 12:03:33 -3052.931937 0.3794 MDMin: 3 12:03:34 -3053.031003 0.2149 MDMin: 4 12:03:35 -3053.052555 0.1736 MDMin: 5 12:03:36 -3053.061849 0.1754 MDMin: 6 12:03:37 -3053.068253 0.1234 MDMin: 7 12:03:38 -3053.072474 0.1160 MDMin: 8 12:03:39 -3053.075199 0.0800 MDMin: 9 12:03:40 -3053.077532 0.0603 MDMin: 10 12:03:42 -3053.079628 0.0755 MDMin: 11 12:03:43 -3053.081236 0.0786 MDMin: 12 12:03:44 -3053.082353 0.0544 MDMin: 13 12:03:45 -3053.083405 0.0448 MDMin: 14 12:03:46 -3053.084520 0.0464 MDMin: 15 12:03:48 -3053.085540 0.0513 MDMin: 16 12:03:49 -3053.086283 0.0446 MDMin: 17 12:03:51 -3053.086882 0.0301 MDMin: 18 12:03:52 -3053.087534 0.0292 MDMin: 19 12:03:53 -3053.088225 0.0356 MDMin: 20 12:03:53 -3053.088813 0.0364 MDMin: 21 12:03:54 -3053.089213 0.0279 MDMin: 22 12:03:55 -3053.089588 0.0191 MDMin: 23 12:03:56 -3053.090023 0.0210 MDMin: 24 12:03:57 -3053.090475 0.0251 MDMin: 25 12:03:58 -3053.090834 0.0321 MDMin: 26 12:03:58 -3053.091073 0.0151 MDMin: 27 12:03:59 -3053.091330 0.0138 MDMin: 28 12:04:00 -3053.091637 0.0144 MDMin: 29 12:04:01 -3053.091951 0.0247 MDMin: 30 12:04:01 -3053.092182 0.0226 MDMin: 31 12:04:02 -3053.092334 0.0114 MDMin: 32 12:04:03 -3053.092516 0.0087 MDMin: 33 12:04:03 -3053.092742 0.0129 MDMin: 34 12:04:04 -3053.092972 0.0194 MDMin: 35 12:04:05 -3053.093129 0.0215 MDMin: 36 12:04:05 -3053.093225 0.0067 MDMin: 37 12:04:06 -3053.093355 0.0075 MDMin: 38 12:04:07 -3053.093523 0.0081 MDMin: 39 12:04:08 -3053.093702 0.0177 MDMin: 40 12:04:09 -3053.093823 0.0197 MDMin: 41 12:04:10 -3053.093879 0.0057 MDMin: 42 12:04:11 -3053.093969 0.0048 MDMin: 43 12:04:12 -3053.094094 0.0055 MDMin: 44 12:04:14 -3053.094244 0.0074 MDMin: 45 12:04:15 -3053.094385 0.0226 MDMin: 46 12:04:16 -3053.094433 0.0096 MDMin: 47 12:04:17 -3053.094466 0.0041 MDMin: 48 12:04:18 -3053.094524 0.0039 MDMin: 49 12:04:20 -3053.094604 0.0039 MDMin: 50 12:04:20 -3053.094701 0.0033 MDMin: 51 12:04:21 -3053.094810 0.0060 MDMin: 52 12:04:22 -3053.094888 0.0218 MDMin: 53 12:04:23 -3053.094903 0.0030 MDMin: 54 12:04:23 -3053.094928 0.0028 MDMin: 55 12:04:24 -3053.094959 0.0028 MDMin: 56 12:04:26 -3053.094994 0.0025 MDMin: 57 12:04:27 -3053.095032 0.0045 MDMin: 58 12:04:29 -3053.095063 0.0162 MDMin: 59 12:04:29 -3053.095069 0.0023 MDMin: 60 12:04:30 -3053.095077 0.0022 MDMin: 61 12:04:31 -3053.095090 0.0028 MDMin: 62 12:04:32 -3053.095103 0.0074 MDMin: 63 12:04:33 -3053.095113 0.0136 MDMin: 64 12:04:34 -3053.095116 0.0019 MDMin: 65 12:04:34 -3053.095122 0.0018 MDMin: 66 12:04:35 -3053.095129 0.0026 MDMin: 67 12:04:36 -3053.095138 0.0063 MDMin: 68 12:04:36 -3053.095143 0.0105 MDMin: 69 12:04:37 -3053.095145 0.0016 MDMin: 70 12:04:38 -3053.095148 0.0016 MDMin: 71 12:04:39 -3053.095153 0.0019 MDMin: 72 12:04:39 -3053.095158 0.0045 MDMin: 73 12:04:39 -3053.095161 0.0086 MDMin: 74 12:04:40 -3053.095163 0.0018 MDMin: 75 12:04:41 -3053.095165 0.0018 MDMin: 76 12:04:42 -3053.095167 0.0019 MDMin: 77 12:04:43 -3053.095170 0.0020 MDMin: 78 12:04:45 -3053.095173 0.0032 MDMin: 79 12:04:46 -3053.095174 0.0052 MDMin: 80 12:04:47 -3053.095175 0.0021 MDMin: 81 12:04:49 -3053.095176 0.0022 MDMin: 82 12:04:50 -3053.095177 0.0022 MDMin: 83 12:04:51 -3053.095178 0.0026 MDMin: 84 12:04:52 -3053.095178 0.0035 MDMin: 85 12:04:53 -3053.095179 0.0025 MDMin: 86 12:04:54 -3053.095179 0.0025 MDMin: 87 12:04:55 -3053.095180 0.0025 MDMin: 88 12:04:56 -3053.095181 0.0029 MDMin: 89 12:04:58 -3053.095181 0.0041 MDMin: 90 12:04:59 -3053.095182 0.0028 MDMin: 91 12:05:00 -3053.095182 0.0028 MDMin: 92 12:05:02 -3053.095183 0.0029 MDMin: 93 12:05:03 -3053.095183 0.0030 MDMin: 94 12:05:03 -3053.095184 0.0037 MDMin: 95 12:05:04 -3053.095184 0.0033 MDMin: 96 12:05:06 -3053.095185 0.0033 MDMin: 97 12:05:07 -3053.095185 0.0033 MDMin: 98 12:05:08 -3053.095186 0.0035 MDMin: 99 12:05:09 -3053.095187 0.0036 MDMin: 100 12:05:10 -3053.095187 0.0037 MDMin: 101 12:05:11 -3053.095188 0.0038 MDMin: 102 12:05:12 -3053.095189 0.0039 MDMin: 103 12:05:13 -3053.095190 0.0040 MDMin: 104 12:05:14 -3053.095191 0.0041 MDMin: 105 12:05:14 -3053.095192 0.0042 MDMin: 106 12:05:15 -3053.095193 0.0043 MDMin: 107 12:05:16 -3053.095193 0.0044 MDMin: 108 12:05:16 -3053.095195 0.0045 MDMin: 109 12:05:16 -3053.095196 0.0047 MDMin: 110 12:05:17 -3053.095198 0.0048 MDMin: 111 12:05:17 -3053.095199 0.0049 MDMin: 112 12:05:18 -3053.095200 0.0050 MDMin: 113 12:05:18 -3053.095201 0.0051 MDMin: 114 12:05:19 -3053.095203 0.0053 MDMin: 115 12:05:20 -3053.095205 0.0054 MDMin: 116 12:05:21 -3053.095207 0.0055 MDMin: 117 12:05:22 -3053.095208 0.0056 MDMin: 118 12:05:23 -3053.095210 0.0057 MDMin: 119 12:05:23 -3053.095212 0.0059 MDMin: 120 12:05:24 -3053.095215 0.0060 MDMin: 121 12:05:25 -3053.095218 0.0061 MDMin: 122 12:05:26 -3053.095219 0.0062 MDMin: 123 12:05:26 -3053.095220 0.0103 MDMin: 124 12:05:27 -3053.095211 0.0104 MDMin: 125 12:05:28 -3053.095195 0.0104 MDMin: 126 12:05:29 -3053.095172 0.0104 MDMin: 127 12:05:30 -3053.095147 0.0106 MDMin: 128 12:05:30 -3053.095133 0.0106 MDMin: 129 12:05:30 -3053.095128 0.0106 MDMin: 130 12:05:31 -3053.095116 0.0107 MDMin: 131 12:05:32 -3053.095099 0.0108 MDMin: 132 12:05:32 -3053.095078 0.0109 MDMin: 133 12:05:33 -3053.095059 0.0110 MDMin: 134 12:05:33 -3053.095051 0.0111 MDMin: 135 12:05:34 -3053.095046 0.0111 MDMin: 136 12:05:34 -3053.095037 0.0111 MDMin: 137 12:05:34 -3053.095026 0.0112 MDMin: 138 12:05:35 -3053.095013 0.0112 MDMin: 139 12:05:36 -3053.095003 0.0113 MDMin: 140 12:05:36 -3053.094999 0.0113 MDMin: 141 12:05:37 -3053.094994 0.0113 MDMin: 142 12:05:38 -3053.094987 0.0113 MDMin: 143 12:05:38 -3053.094978 0.0112 MDMin: 144 12:05:39 -3053.094971 0.0112 MDMin: 145 12:05:40 -3053.094968 0.0112 MDMin: 146 12:05:41 -3053.094965 0.0112 MDMin: 147 12:05:43 -3053.094962 0.0111 MDMin: 148 12:05:44 -3053.094958 0.0110 MDMin: 149 12:05:45 -3053.094936 0.0166 MDMin: 150 12:05:46 -3053.094924 0.0165 MDMin: 151 12:05:47 -3053.094904 0.0164 MDMin: 152 12:05:48 -3053.094877 0.0162 MDMin: 153 12:05:49 -3053.094847 0.0160 MDMin: 154 12:05:50 -3053.094829 0.0159 MDMin: 155 12:05:50 -3053.094820 0.0158 MDMin: 156 12:05:51 -3053.094804 0.0157 MDMin: 157 12:05:52 -3053.094782 0.0154 MDMin: 158 12:05:53 -3053.094755 0.0151 MDMin: 159 12:05:54 -3053.094726 0.0147 MDMin: 160 12:05:55 -3053.094713 0.0145 MDMin: 161 12:05:56 -3053.094710 0.0144 MDMin: 162 12:05:57 -3053.094702 0.0143 MDMin: 163 12:05:58 -3053.094693 0.0141 MDMin: 164 12:05:58 -3053.094682 0.0138 MDMin: 165 12:05:59 -3053.094672 0.0136 MDMin: 166 12:06:00 -3053.094664 0.0133 MDMin: 167 12:06:01 -3053.094658 0.0131 MDMin: 168 12:06:01 -3053.094652 0.0129 MDMin: 169 12:06:02 -3053.094645 0.0126 MDMin: 170 12:06:02 -3053.094624 0.0198 MDMin: 171 12:06:03 -3053.094617 0.0197 MDMin: 172 12:06:03 -3053.094599 0.0194 MDMin: 173 12:06:04 -3053.094572 0.0189 MDMin: 174 12:06:04 -3053.094537 0.0183 MDMin: 175 12:06:04 -3053.094503 0.0176 MDMin: 176 12:06:05 -3053.094490 0.0174 MDMin: 177 12:06:06 -3053.094481 0.0172 MDMin: 178 12:06:07 -3053.094465 0.0168 MDMin: 179 12:06:07 -3053.094444 0.0163 MDMin: 180 12:06:08 -3053.094417 0.0156 MDMin: 181 12:06:08 -3053.094389 0.0147 MDMin: 182 12:06:09 -3053.094376 0.0142 MDMin: 183 12:06:09 -3053.094373 0.0141 MDMin: 184 12:06:10 -3053.094366 0.0139 MDMin: 185 12:06:11 -3053.094360 0.0136 MDMin: 186 12:06:12 -3053.094351 0.0132 MDMin: 187 12:06:13 -3053.094335 0.0202 MDMin: 188 12:06:14 -3053.094331 0.0201 MDMin: 189 12:06:15 -3053.094317 0.0197 MDMin: 190 12:06:16 -3053.094294 0.0191 MDMin: 191 12:06:17 -3053.094263 0.0183 MDMin: 192 12:06:18 -3053.094228 0.0173 MDMin: 193 12:06:19 -3053.094207 0.0167 MDMin: 194 12:06:20 -3053.094202 0.0166 MDMin: 195 12:06:21 -3053.094188 0.0161 MDMin: 196 12:06:22 -3053.094172 0.0156 MDMin: 197 12:06:23 -3053.094157 0.0151 MDMin: 198 12:06:24 -3053.094146 0.0146 MDMin: 199 12:06:26 -3053.094137 0.0143 MDMin: 200 12:06:27 -3053.094127 0.0139 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3053.091670 Iterations: 14 Function evaluations: 28 Formation Energy: 0.9199315856676549 Migration Energy: 1.0083988144256182 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 1.0088510194856326, 0.9205710848334547] [5, 1.0085750533046394, 0.9201169862330971] [6, 1.0083988144256182, 0.9199315856676549] [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: [1.0088510194856326, 1.0085750533046394] Fitting Results: (array([1.00828552, 0.03619229]), 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: [1.0085750533046394, 1.0083988144256182] Fitting Results: (array([1.00815673, 0.05229066]), 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: [1.0088510194856326, 1.0085750533046394, 1.0083988144256182] Fitting Results: (array([1.00822887, 0.04028607]), array([8.98950886e-10]), 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: [0.9205710848334547, 0.9201169862330971] Fitting Results: (array([0.91964055, 0.05955391]), 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: [0.9201169862330971, 0.9199315856676549] Fitting Results: (array([0.91967691, 0.05500896]), 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: [0.9205710848334547, 0.9201169862330971, 0.9199315856676549] Fitting Results: (array([0.91965655, 0.05839814]), array([7.16525197e-11]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [1.0081567280533366, 7.214503811114881e-05] Vacancy Formation Energy: [0.9196769145612783, 2.0368273518034385e-05] FIRE Uncertainty: 0.0 [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-09-16:property/monovacancy-neutral-migration-energy-crystal-npt" "instance-id" 1 "vacancy-migration-energy" { "source-value" 1.0081567280533366 "source-unit" "eV" "source-std-uncert-value" 7.214503811114881e-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" 3.620386689901352 "source-unit" "angstrom" } "host-b" { "source-value" 3.620386689901352 "source-unit" "angstrom" } "host-c" { "source-value" 3.620386689901352 "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" [ "Cu" ] } } { "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" 0.9196769145612783 "source-unit" "eV" "source-std-uncert-value" 2.0368273518034385e-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" 3.620386689901352 "source-unit" "angstrom" } "host-b" { "source-value" 3.620386689901352 "source-unit" "angstrom" } "host-c" { "source-value" 3.620386689901352 "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" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" -14.160000000160819 "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" 3.620386689901352 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.620386689901352 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.620386689901352 "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" [ "Cu" ] } } ]