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: Pt MEAM_LAMMPS_KimSeolJi_2017_PtCu__MO_070797404269_002 fcc [3.613315671682358] 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 12:16:28 -900.296886 2.1786 MDMin: 1 12:16:29 -900.621951 1.3418 MDMin: 2 12:16:30 -900.890509 0.3791 MDMin: 3 12:16:30 -900.952086 0.2451 MDMin: 4 12:16:31 -900.987144 0.1881 MDMin: 5 12:16:32 -901.002711 0.2605 MDMin: 6 12:16:33 -901.013225 0.1123 MDMin: 7 12:16:34 -901.018883 0.1012 MDMin: 8 12:16:35 -901.024071 0.0984 MDMin: 9 12:16:36 -901.026933 0.1538 MDMin: 10 12:16:37 -901.027825 0.0608 MDMin: 11 12:16:38 -901.029515 0.0505 MDMin: 12 12:16:39 -901.031445 0.0416 MDMin: 13 12:16:40 -901.032899 0.0649 MDMin: 14 12:16:40 -901.033263 0.0284 MDMin: 15 12:16:41 -901.033730 0.0279 MDMin: 16 12:16:42 -901.034270 0.0269 MDMin: 17 12:16:43 -901.034691 0.0352 MDMin: 18 12:16:43 -901.034866 0.0208 MDMin: 19 12:16:44 -901.035059 0.0173 MDMin: 20 12:16:45 -901.035292 0.0172 MDMin: 21 12:16:46 -901.035493 0.0222 MDMin: 22 12:16:47 -901.035582 0.0129 MDMin: 23 12:16:47 -901.035659 0.0109 MDMin: 24 12:16:49 -901.035764 0.0103 MDMin: 25 12:16:50 -901.035873 0.0115 MDMin: 26 12:16:51 -901.035935 0.0116 MDMin: 27 12:16:51 -901.035959 0.0069 MDMin: 28 12:16:53 -901.036007 0.0062 MDMin: 29 12:16:53 -901.036068 0.0055 MDMin: 30 12:16:54 -901.036131 0.0060 MDMin: 31 12:16:55 -901.036163 0.0165 MDMin: 32 12:16:56 -901.036167 0.0079 MDMin: 33 12:16:57 -901.036178 0.0083 MDMin: 34 12:16:57 -901.036181 0.0041 MDMin: 35 12:16:58 -901.036190 0.0040 MDMin: 36 12:16:59 -901.036195 0.0037 MDMin: 37 12:17:00 -901.036202 0.0039 MDMin: 38 12:17:00 -901.036209 0.0041 MDMin: 39 12:17:02 -901.036214 0.0043 MDMin: 40 12:17:03 -901.036217 0.0045 MDMin: 41 12:17:03 -901.036220 0.0046 MDMin: 42 12:17:04 -901.036223 0.0049 MDMin: 43 12:17:06 -901.036226 0.0052 MDMin: 44 12:17:07 -901.036228 0.0055 MDMin: 45 12:17:08 -901.036229 0.0056 MDMin: 46 12:17:09 -901.036230 0.0059 MDMin: 47 12:17:10 -901.036231 0.0064 MDMin: 48 12:17:11 -901.036232 0.0072 MDMin: 49 12:17:12 -901.036233 0.0079 MDMin: 50 12:17:13 -901.036233 0.0083 MDMin: 51 12:17:14 -901.036233 0.0090 MDMin: 52 12:17:15 -901.036233 0.0100 MDMin: 53 12:17:16 -901.036233 0.0114 MDMin: 54 12:17:17 -901.036233 0.0125 MDMin: 55 12:17:19 -901.036233 0.0133 MDMin: 56 12:17:20 -901.036233 0.0143 MDMin: 57 12:17:21 -901.036232 0.0159 MDMin: 58 12:17:22 -901.036232 0.0180 MDMin: 59 12:17:23 -901.036231 0.0199 MDMin: 60 12:17:24 -901.036231 0.0213 MDMin: 61 12:17:25 -901.036230 0.0230 MDMin: 62 12:17:26 -901.036229 0.0255 MDMin: 63 12:17:27 -901.036229 0.0286 MDMin: 64 12:17:28 -901.036228 0.0317 MDMin: 65 12:17:29 -901.036227 0.0343 MDMin: 66 12:17:30 -901.036226 0.0372 MDMin: 67 12:17:31 -901.036226 0.0410 MDMin: 68 12:17:31 -901.036224 0.0458 MDMin: 69 12:17:32 -901.036223 0.0507 MDMin: 70 12:17:33 -901.036223 0.0551 MDMin: 71 12:17:35 -901.036222 0.0597 MDMin: 72 12:17:36 -901.036221 0.0653 MDMin: 73 12:17:37 -901.036219 0.0718 MDMin: 74 12:17:38 -901.036218 0.0782 MDMin: 75 12:17:39 -901.036217 0.0838 MDMin: 76 12:17:40 -901.036216 0.0889 MDMin: 77 12:17:41 -901.036214 0.0942 MDMin: 78 12:17:42 -901.036213 0.0992 MDMin: 79 12:17:43 -901.036211 0.1029 MDMin: 80 12:17:44 -901.036210 0.1049 MDMin: 81 12:17:45 -901.036209 0.1023 MDMin: 82 12:17:46 -901.036207 0.0978 MDMin: 83 12:17:46 -901.036205 0.0924 MDMin: 84 12:17:47 -901.036204 0.0871 MDMin: 85 12:17:48 -901.036202 0.0824 MDMin: 86 12:17:49 -901.036201 0.0773 MDMin: 87 12:17:50 -901.036199 0.0715 MDMin: 88 12:17:52 -901.036197 0.0658 MDMin: 89 12:17:53 -901.036195 0.0611 MDMin: 90 12:17:53 -901.036193 0.0569 MDMin: 91 12:17:54 -901.036191 0.0523 MDMin: 92 12:17:56 -901.036189 0.0475 MDMin: 93 12:17:58 -901.036187 0.0434 MDMin: 94 12:17:59 -901.036185 0.0403 MDMin: 95 12:18:00 -901.036183 0.0371 MDMin: 96 12:18:01 -901.036180 0.0336 MDMin: 97 12:18:01 -901.036178 0.0304 MDMin: 98 12:18:02 -901.036176 0.0280 MDMin: 99 12:18:03 -901.036174 0.0260 MDMin: 100 12:18:05 -901.036171 0.0238 MDMin: 101 12:18:06 -901.036169 0.0281 MDMin: 102 12:18:07 -901.036166 0.0334 MDMin: 103 12:18:08 -901.036165 0.0204 MDMin: 104 12:18:09 -901.036163 0.0209 MDMin: 105 12:18:10 -901.036160 0.0315 MDMin: 106 12:18:11 -901.036157 0.0373 MDMin: 107 12:18:11 -901.036156 0.0163 MDMin: 108 12:18:12 -901.036154 0.0149 MDMin: 109 12:18:12 -901.036151 0.0218 MDMin: 110 12:18:13 -901.036148 0.0301 MDMin: 111 12:18:14 -901.036147 0.0144 MDMin: 112 12:18:14 -901.036145 0.0142 MDMin: 113 12:18:15 -901.036142 0.0141 MDMin: 114 12:18:16 -901.036139 0.0220 MDMin: 115 12:18:16 -901.036137 0.0137 MDMin: 116 12:18:17 -901.036135 0.0136 MDMin: 117 12:18:18 -901.036132 0.0134 MDMin: 118 12:18:18 -901.036129 0.0149 MDMin: 119 12:18:19 -901.036126 0.0155 MDMin: 120 12:18:20 -901.036125 0.0130 MDMin: 121 12:18:21 -901.036122 0.0128 MDMin: 122 12:18:22 -901.036118 0.0126 MDMin: 123 12:18:23 -901.036114 0.0170 MDMin: 124 12:18:23 -901.036113 0.0123 MDMin: 125 12:18:24 -901.036110 0.0122 MDMin: 126 12:18:25 -901.036107 0.0120 MDMin: 127 12:18:25 -901.036103 0.0119 MDMin: 128 12:18:26 -901.036101 0.0122 MDMin: 129 12:18:27 -901.036099 0.0117 MDMin: 130 12:18:27 -901.036096 0.0115 MDMin: 131 12:18:28 -901.036092 0.0113 MDMin: 132 12:18:29 -901.036087 0.0136 MDMin: 133 12:18:30 -901.036085 0.0110 MDMin: 134 12:18:31 -901.036084 0.0110 MDMin: 135 12:18:33 -901.036081 0.0109 MDMin: 136 12:18:34 -901.036076 0.0107 MDMin: 137 12:18:35 -901.036069 0.0104 MDMin: 138 12:18:36 -901.036062 0.0140 MDMin: 139 12:18:37 -901.036059 0.0148 MDMin: 140 12:18:38 -901.036059 0.0100 MDMin: 141 12:18:39 -901.036056 0.0099 MDMin: 142 12:18:40 -901.036053 0.0098 MDMin: 143 12:18:41 -901.036051 0.0097 MDMin: 144 12:18:42 -901.036048 0.0097 MDMin: 145 12:18:43 -901.036045 0.0096 MDMin: 146 12:18:44 -901.036043 0.0095 MDMin: 147 12:18:45 -901.036040 0.0094 MDMin: 148 12:18:45 -901.036038 0.0093 MDMin: 149 12:18:46 -901.036035 0.0092 MDMin: 150 12:18:46 -901.036032 0.0091 MDMin: 151 12:18:47 -901.036030 0.0091 MDMin: 152 12:18:47 -901.036028 0.0090 MDMin: 153 12:18:48 -901.036025 0.0089 MDMin: 154 12:18:49 -901.036022 0.0088 MDMin: 155 12:18:50 -901.036020 0.0087 MDMin: 156 12:18:51 -901.036017 0.0087 MDMin: 157 12:18:52 -901.036015 0.0086 MDMin: 158 12:18:53 -901.036012 0.0085 MDMin: 159 12:18:53 -901.036010 0.0085 MDMin: 160 12:18:54 -901.036008 0.0084 MDMin: 161 12:18:55 -901.036005 0.0083 MDMin: 162 12:18:56 -901.036003 0.0082 MDMin: 163 12:18:56 -901.036000 0.0082 MDMin: 164 12:18:57 -901.035998 0.0081 MDMin: 165 12:18:58 -901.035996 0.0080 MDMin: 166 12:18:58 -901.035993 0.0080 MDMin: 167 12:18:59 -901.035991 0.0079 MDMin: 168 12:19:00 -901.035989 0.0080 MDMin: 169 12:19:01 -901.035987 0.0078 MDMin: 170 12:19:01 -901.035984 0.0077 MDMin: 171 12:19:02 -901.035982 0.0076 MDMin: 172 12:19:03 -901.035980 0.0080 MDMin: 173 12:19:04 -901.035978 0.0075 MDMin: 174 12:19:05 -901.035976 0.0074 MDMin: 175 12:19:06 -901.035973 0.0074 MDMin: 176 12:19:07 -901.035971 0.0076 MDMin: 177 12:19:08 -901.035969 0.0073 MDMin: 178 12:19:09 -901.035967 0.0072 MDMin: 179 12:19:10 -901.035965 0.0071 MDMin: 180 12:19:10 -901.035963 0.0071 MDMin: 181 12:19:11 -901.035961 0.0075 MDMin: 182 12:19:12 -901.035959 0.0070 MDMin: 183 12:19:12 -901.035958 0.0069 MDMin: 184 12:19:13 -901.035955 0.0069 MDMin: 185 12:19:14 -901.035953 0.0075 MDMin: 186 12:19:15 -901.035952 0.0068 MDMin: 187 12:19:16 -901.035950 0.0067 MDMin: 188 12:19:17 -901.035948 0.0066 MDMin: 189 12:19:18 -901.035946 0.0071 MDMin: 190 12:19:19 -901.035945 0.0069 MDMin: 191 12:19:20 -901.035943 0.0065 MDMin: 192 12:19:20 -901.035942 0.0064 MDMin: 193 12:19:21 -901.035940 0.0065 MDMin: 194 12:19:22 -901.035938 0.0073 MDMin: 195 12:19:23 -901.035937 0.0063 MDMin: 196 12:19:24 -901.035935 0.0063 MDMin: 197 12:19:24 -901.035934 0.0062 MDMin: 198 12:19:25 -901.035932 0.0072 MDMin: 199 12:19:26 -901.035931 0.0061 MDMin: 200 12:19:27 -901.035929 0.0061 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 901.035929 Iterations: 17 Function evaluations: 34 Formation Energy: 0.9236383630626506 Migration Energy: 0.7404331622233258 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:19:31 -1764.054351 2.1891 MDMin: 1 12:19:33 -1764.382126 1.3456 MDMin: 2 12:19:33 -1764.651488 0.3792 MDMin: 3 12:19:34 -1764.712970 0.2467 MDMin: 4 12:19:35 -1764.748894 0.1884 MDMin: 5 12:19:36 -1764.765178 0.2702 MDMin: 6 12:19:36 -1764.776075 0.1106 MDMin: 7 12:19:37 -1764.781720 0.1010 MDMin: 8 12:19:38 -1764.787011 0.0950 MDMin: 9 12:19:39 -1764.790278 0.1577 MDMin: 10 12:19:40 -1764.791425 0.0602 MDMin: 11 12:19:41 -1764.793221 0.0509 MDMin: 12 12:19:42 -1764.795372 0.0517 MDMin: 13 12:19:43 -1764.797020 0.1042 MDMin: 14 12:19:44 -1764.797505 0.0328 MDMin: 15 12:19:44 -1764.798254 0.0278 MDMin: 16 12:19:44 -1764.799232 0.0317 MDMin: 17 12:19:45 -1764.800151 0.0436 MDMin: 18 12:19:45 -1764.800524 0.0315 MDMin: 19 12:19:45 -1764.800725 0.0177 MDMin: 20 12:19:46 -1764.801107 0.0166 MDMin: 21 12:19:46 -1764.801610 0.0142 MDMin: 22 12:19:46 -1764.802154 0.0173 MDMin: 23 12:19:46 -1764.802533 0.0487 MDMin: 24 12:19:46 -1764.802571 0.0215 MDMin: 25 12:19:46 -1764.802699 0.0227 MDMin: 26 12:19:47 -1764.802735 0.0104 MDMin: 27 12:19:47 -1764.802835 0.0086 MDMin: 28 12:19:47 -1764.802942 0.0102 MDMin: 29 12:19:48 -1764.803031 0.0101 MDMin: 30 12:19:48 -1764.803087 0.0081 MDMin: 31 12:19:48 -1764.803141 0.0063 MDMin: 32 12:19:48 -1764.803203 0.0067 MDMin: 33 12:19:49 -1764.803264 0.0077 MDMin: 34 12:19:49 -1764.803305 0.0063 MDMin: 35 12:19:49 -1764.803331 0.0047 MDMin: 36 12:19:49 -1764.803364 0.0046 MDMin: 37 12:19:50 -1764.803403 0.0044 MDMin: 38 12:19:50 -1764.803436 0.0055 MDMin: 39 12:19:50 -1764.803451 0.0038 MDMin: 40 12:19:50 -1764.803465 0.0033 MDMin: 41 12:19:51 -1764.803484 0.0034 MDMin: 42 12:19:51 -1764.803505 0.0029 MDMin: 43 12:19:51 -1764.803520 0.0037 MDMin: 44 12:19:51 -1764.803525 0.0031 MDMin: 45 12:19:52 -1764.803535 0.0033 MDMin: 46 12:19:53 -1764.803547 0.0037 MDMin: 47 12:19:53 -1764.803558 0.0043 MDMin: 48 12:19:54 -1764.803564 0.0046 MDMin: 49 12:19:55 -1764.803566 0.0048 MDMin: 50 12:19:55 -1764.803570 0.0051 MDMin: 51 12:19:56 -1764.803575 0.0056 MDMin: 52 12:19:57 -1764.803579 0.0062 MDMin: 53 12:19:58 -1764.803581 0.0066 MDMin: 54 12:19:58 -1764.803583 0.0069 MDMin: 55 12:19:59 -1764.803585 0.0075 MDMin: 56 12:20:00 -1764.803587 0.0083 MDMin: 57 12:20:00 -1764.803589 0.0091 MDMin: 58 12:20:01 -1764.803590 0.0098 MDMin: 59 12:20:02 -1764.803591 0.0104 MDMin: 60 12:20:02 -1764.803591 0.0112 MDMin: 61 12:20:03 -1764.803592 0.0125 MDMin: 62 12:20:03 -1764.803592 0.0138 MDMin: 63 12:20:04 -1764.803593 0.0150 MDMin: 64 12:20:05 -1764.803593 0.0160 MDMin: 65 12:20:05 -1764.803593 0.0174 MDMin: 66 12:20:05 -1764.803593 0.0193 MDMin: 67 12:20:06 -1764.803592 0.0215 MDMin: 68 12:20:06 -1764.803592 0.0235 MDMin: 69 12:20:07 -1764.803592 0.0254 MDMin: 70 12:20:08 -1764.803591 0.0277 MDMin: 71 12:20:09 -1764.803591 0.0308 MDMin: 72 12:20:09 -1764.803590 0.0344 MDMin: 73 12:20:10 -1764.803590 0.0380 MDMin: 74 12:20:11 -1764.803589 0.0413 MDMin: 75 12:20:11 -1764.803588 0.0452 MDMin: 76 12:20:12 -1764.803588 0.0502 MDMin: 77 12:20:13 -1764.803587 0.0558 MDMin: 78 12:20:14 -1764.803586 0.0612 MDMin: 79 12:20:14 -1764.803585 0.0663 MDMin: 80 12:20:15 -1764.803584 0.0717 MDMin: 81 12:20:16 -1764.803583 0.0778 MDMin: 82 12:20:16 -1764.803582 0.0838 MDMin: 83 12:20:17 -1764.803581 0.0889 MDMin: 84 12:20:18 -1764.803581 0.0933 MDMin: 85 12:20:18 -1764.803580 0.0975 MDMin: 86 12:20:19 -1764.803579 0.1013 MDMin: 87 12:20:20 -1764.803578 0.1040 MDMin: 88 12:20:20 -1764.803577 0.1042 MDMin: 89 12:20:21 -1764.803576 0.1012 MDMin: 90 12:20:21 -1764.803575 0.0975 MDMin: 91 12:20:22 -1764.803574 0.0932 MDMin: 92 12:20:23 -1764.803573 0.0891 MDMin: 93 12:20:23 -1764.803573 0.0851 MDMin: 94 12:20:24 -1764.803572 0.0807 MDMin: 95 12:20:24 -1764.803571 0.0760 MDMin: 96 12:20:25 -1764.803570 0.0716 MDMin: 97 12:20:25 -1764.803570 0.0677 MDMin: 98 12:20:26 -1764.803569 0.0636 MDMin: 99 12:20:27 -1764.803568 0.0593 MDMin: 100 12:20:27 -1764.803567 0.0617 MDMin: 101 12:20:28 -1764.803566 0.0520 MDMin: 102 12:20:28 -1764.803565 0.0487 MDMin: 103 12:20:29 -1764.803564 0.0453 MDMin: 104 12:20:29 -1764.803563 0.0512 MDMin: 105 12:20:30 -1764.803562 0.0428 MDMin: 106 12:20:31 -1764.803561 0.0367 MDMin: 107 12:20:31 -1764.803560 0.0344 MDMin: 108 12:20:33 -1764.803558 0.0412 MDMin: 109 12:20:33 -1764.803557 0.0373 MDMin: 110 12:20:34 -1764.803556 0.0274 MDMin: 111 12:20:34 -1764.803555 0.0257 MDMin: 112 12:20:35 -1764.803554 0.0323 MDMin: 113 12:20:36 -1764.803552 0.0328 MDMin: 114 12:20:37 -1764.803551 0.0211 MDMin: 115 12:20:38 -1764.803550 0.0192 MDMin: 116 12:20:39 -1764.803548 0.0248 MDMin: 117 12:20:40 -1764.803546 0.0287 MDMin: 118 12:20:40 -1764.803545 0.0179 MDMin: 119 12:20:41 -1764.803544 0.0150 MDMin: 120 12:20:42 -1764.803542 0.0187 MDMin: 121 12:20:42 -1764.803540 0.0245 MDMin: 122 12:20:43 -1764.803539 0.0167 MDMin: 123 12:20:43 -1764.803537 0.0144 MDMin: 124 12:20:45 -1764.803536 0.0142 MDMin: 125 12:20:45 -1764.803533 0.0200 MDMin: 126 12:20:46 -1764.803532 0.0173 MDMin: 127 12:20:46 -1764.803530 0.0138 MDMin: 128 12:20:46 -1764.803529 0.0136 MDMin: 129 12:20:47 -1764.803526 0.0155 MDMin: 130 12:20:47 -1764.803524 0.0188 MDMin: 131 12:20:48 -1764.803523 0.0132 MDMin: 132 12:20:48 -1764.803521 0.0131 MDMin: 133 12:20:49 -1764.803518 0.0129 MDMin: 134 12:20:49 -1764.803516 0.0182 MDMin: 135 12:20:50 -1764.803514 0.0126 MDMin: 136 12:20:51 -1764.803513 0.0125 MDMin: 137 12:20:51 -1764.803510 0.0123 MDMin: 138 12:20:52 -1764.803508 0.0144 MDMin: 139 12:20:53 -1764.803506 0.0137 MDMin: 140 12:20:54 -1764.803504 0.0119 MDMin: 141 12:20:55 -1764.803502 0.0118 MDMin: 142 12:20:55 -1764.803499 0.0116 MDMin: 143 12:20:56 -1764.803496 0.0168 MDMin: 144 12:20:57 -1764.803495 0.0114 MDMin: 145 12:20:57 -1764.803493 0.0113 MDMin: 146 12:20:58 -1764.803490 0.0112 MDMin: 147 12:20:59 -1764.803487 0.0134 MDMin: 148 12:21:00 -1764.803485 0.0119 MDMin: 149 12:21:00 -1764.803484 0.0108 MDMin: 150 12:21:01 -1764.803481 0.0107 MDMin: 151 12:21:01 -1764.803478 0.0106 MDMin: 152 12:21:02 -1764.803475 0.0156 MDMin: 153 12:21:03 -1764.803473 0.0103 MDMin: 154 12:21:04 -1764.803471 0.0103 MDMin: 155 12:21:05 -1764.803469 0.0101 MDMin: 156 12:21:05 -1764.803465 0.0114 MDMin: 157 12:21:06 -1764.803463 0.0118 MDMin: 158 12:21:07 -1764.803462 0.0098 MDMin: 159 12:21:08 -1764.803460 0.0098 MDMin: 160 12:21:08 -1764.803456 0.0096 MDMin: 161 12:21:10 -1764.803452 0.0139 MDMin: 162 12:21:11 -1764.803451 0.0094 MDMin: 163 12:21:12 -1764.803449 0.0093 MDMin: 164 12:21:12 -1764.803447 0.0092 MDMin: 165 12:21:13 -1764.803443 0.0091 MDMin: 166 12:21:13 -1764.803440 0.0139 MDMin: 167 12:21:14 -1764.803439 0.0089 MDMin: 168 12:21:15 -1764.803437 0.0089 MDMin: 169 12:21:15 -1764.803434 0.0088 MDMin: 170 12:21:16 -1764.803431 0.0112 MDMin: 171 12:21:17 -1764.803429 0.0104 MDMin: 172 12:21:17 -1764.803427 0.0085 MDMin: 173 12:21:18 -1764.803425 0.0084 MDMin: 174 12:21:19 -1764.803422 0.0083 MDMin: 175 12:21:19 -1764.803418 0.0130 MDMin: 176 12:21:20 -1764.803416 0.0109 MDMin: 177 12:21:21 -1764.803415 0.0081 MDMin: 178 12:21:22 -1764.803413 0.0080 MDMin: 179 12:21:22 -1764.803410 0.0079 MDMin: 180 12:21:23 -1764.803406 0.0120 MDMin: 181 12:21:24 -1764.803404 0.0105 MDMin: 182 12:21:24 -1764.803403 0.0077 MDMin: 183 12:21:25 -1764.803401 0.0076 MDMin: 184 12:21:26 -1764.803398 0.0075 MDMin: 185 12:21:26 -1764.803395 0.0120 MDMin: 186 12:21:27 -1764.803394 0.0074 MDMin: 187 12:21:27 -1764.803393 0.0073 MDMin: 188 12:21:28 -1764.803390 0.0072 MDMin: 189 12:21:29 -1764.803388 0.0076 MDMin: 190 12:21:29 -1764.803385 0.0114 MDMin: 191 12:21:30 -1764.803384 0.0070 MDMin: 192 12:21:31 -1764.803383 0.0070 MDMin: 193 12:21:31 -1764.803380 0.0069 MDMin: 194 12:21:32 -1764.803377 0.0105 MDMin: 195 12:21:33 -1764.803376 0.0093 MDMin: 196 12:21:34 -1764.803375 0.0067 MDMin: 197 12:21:34 -1764.803373 0.0066 MDMin: 198 12:21:35 -1764.803371 0.0066 MDMin: 199 12:21:35 -1764.803368 0.0073 MDMin: 200 12:21:36 -1764.803365 0.0149 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1764.803364 Iterations: 15 Function evaluations: 30 Formation Energy: 0.9221452047174807 Migration Energy: 0.73449045998359 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:21:38 -3052.614111 2.1911 MDMin: 1 12:21:39 -3052.942404 1.3463 MDMin: 2 12:21:40 -3053.211864 0.3794 MDMin: 3 12:21:41 -3053.273240 0.2472 MDMin: 4 12:21:42 -3053.309246 0.1886 MDMin: 5 12:21:42 -3053.325674 0.2703 MDMin: 6 12:21:43 -3053.336652 0.1105 MDMin: 7 12:21:44 -3053.342319 0.1011 MDMin: 8 12:21:45 -3053.347649 0.0937 MDMin: 9 12:21:46 -3053.351025 0.1589 MDMin: 10 12:21:46 -3053.352239 0.0601 MDMin: 11 12:21:47 -3053.354044 0.0512 MDMin: 12 12:21:48 -3053.356205 0.0550 MDMin: 13 12:21:49 -3053.357848 0.1044 MDMin: 14 12:21:50 -3053.358380 0.0339 MDMin: 15 12:21:50 -3053.359200 0.0287 MDMin: 16 12:21:51 -3053.360282 0.0339 MDMin: 17 12:21:51 -3053.361302 0.0451 MDMin: 18 12:21:52 -3053.361715 0.0332 MDMin: 19 12:21:53 -3053.361969 0.0195 MDMin: 20 12:21:54 -3053.362432 0.0178 MDMin: 21 12:21:54 -3053.363056 0.0169 MDMin: 22 12:21:55 -3053.363748 0.0175 MDMin: 23 12:21:56 -3053.364224 0.0527 MDMin: 24 12:21:56 -3053.364290 0.0184 MDMin: 25 12:21:57 -3053.364498 0.0154 MDMin: 26 12:21:57 -3053.364609 0.0109 MDMin: 27 12:21:58 -3053.364782 0.0103 MDMin: 28 12:21:59 -3053.365012 0.0098 MDMin: 29 12:22:00 -3053.365248 0.0119 MDMin: 30 12:22:00 -3053.365361 0.0132 MDMin: 31 12:22:01 -3053.365400 0.0077 MDMin: 32 12:22:02 -3053.365497 0.0073 MDMin: 33 12:22:02 -3053.365620 0.0073 MDMin: 34 12:22:03 -3053.365736 0.0077 MDMin: 35 12:22:03 -3053.365790 0.0069 MDMin: 36 12:22:04 -3053.365830 0.0057 MDMin: 37 12:22:04 -3053.365892 0.0052 MDMin: 38 12:22:05 -3053.365973 0.0050 MDMin: 39 12:22:06 -3053.366050 0.0071 MDMin: 40 12:22:06 -3053.366082 0.0045 MDMin: 41 12:22:07 -3053.366101 0.0041 MDMin: 42 12:22:08 -3053.366137 0.0039 MDMin: 43 12:22:08 -3053.366187 0.0035 MDMin: 44 12:22:09 -3053.366245 0.0032 MDMin: 45 12:22:10 -3053.366303 0.0047 MDMin: 46 12:22:10 -3053.366320 0.0035 MDMin: 47 12:22:11 -3053.366324 0.0035 MDMin: 48 12:22:12 -3053.366338 0.0037 MDMin: 49 12:22:13 -3053.366350 0.0040 MDMin: 50 12:22:13 -3053.366364 0.0043 MDMin: 51 12:22:14 -3053.366378 0.0046 MDMin: 52 12:22:15 -3053.366389 0.0049 MDMin: 53 12:22:15 -3053.366397 0.0052 MDMin: 54 12:22:16 -3053.366406 0.0055 MDMin: 55 12:22:16 -3053.366415 0.0059 MDMin: 56 12:22:17 -3053.366425 0.0064 MDMin: 57 12:22:17 -3053.366431 0.0068 MDMin: 58 12:22:18 -3053.366436 0.0072 MDMin: 59 12:22:19 -3053.366442 0.0077 MDMin: 60 12:22:19 -3053.366448 0.0084 MDMin: 61 12:22:20 -3053.366454 0.0091 MDMin: 62 12:22:20 -3053.366457 0.0097 MDMin: 63 12:22:20 -3053.366460 0.0102 MDMin: 64 12:22:21 -3053.366464 0.0110 MDMin: 65 12:22:21 -3053.366468 0.0121 MDMin: 66 12:22:21 -3053.366471 0.0132 MDMin: 67 12:22:21 -3053.366473 0.0140 MDMin: 68 12:22:22 -3053.366475 0.0150 MDMin: 69 12:22:22 -3053.366477 0.0163 MDMin: 70 12:22:23 -3053.366479 0.0180 MDMin: 71 12:22:23 -3053.366481 0.0197 MDMin: 72 12:22:24 -3053.366482 0.0212 MDMin: 73 12:22:24 -3053.366483 0.0229 MDMin: 74 12:22:25 -3053.366484 0.0251 MDMin: 75 12:22:26 -3053.366485 0.0278 MDMin: 76 12:22:27 -3053.366486 0.0306 MDMin: 77 12:22:28 -3053.366486 0.0333 MDMin: 78 12:22:28 -3053.366487 0.0363 MDMin: 79 12:22:29 -3053.366487 0.0399 MDMin: 80 12:22:30 -3053.366487 0.0442 MDMin: 81 12:22:31 -3053.366487 0.0488 MDMin: 82 12:22:32 -3053.366487 0.0530 MDMin: 83 12:22:33 -3053.366487 0.0574 MDMin: 84 12:22:34 -3053.366487 0.0623 MDMin: 85 12:22:35 -3053.366487 0.0676 MDMin: 86 12:22:35 -3053.366486 0.0726 MDMin: 87 12:22:36 -3053.366486 0.0772 MDMin: 88 12:22:37 -3053.366486 0.0820 MDMin: 89 12:22:38 -3053.366486 0.0871 MDMin: 90 12:22:39 -3053.366485 0.0918 MDMin: 91 12:22:40 -3053.366485 0.0957 MDMin: 92 12:22:41 -3053.366484 0.0990 MDMin: 93 12:22:42 -3053.366484 0.1018 MDMin: 94 12:22:43 -3053.366483 0.1033 MDMin: 95 12:22:44 -3053.366483 0.1005 MDMin: 96 12:22:44 -3053.366482 0.0974 MDMin: 97 12:22:45 -3053.366482 0.0939 MDMin: 98 12:22:46 -3053.366481 0.0898 MDMin: 99 12:22:47 -3053.366481 0.0856 MDMin: 100 12:22:47 -3053.366480 0.0816 MDMin: 101 12:22:48 -3053.366479 0.0775 MDMin: 102 12:22:49 -3053.366479 0.0731 MDMin: 103 12:22:49 -3053.366478 0.0686 MDMin: 104 12:22:50 -3053.366477 0.0646 MDMin: 105 12:22:51 -3053.366476 0.0608 MDMin: 106 12:22:51 -3053.366476 0.0569 MDMin: 107 12:22:52 -3053.366475 0.0530 MDMin: 108 12:22:53 -3053.366474 0.0494 MDMin: 109 12:22:53 -3053.366473 0.0463 MDMin: 110 12:22:54 -3053.366472 0.0433 MDMin: 111 12:22:54 -3053.366471 0.0400 MDMin: 112 12:22:55 -3053.366470 0.0402 MDMin: 113 12:22:56 -3053.366469 0.0347 MDMin: 114 12:22:57 -3053.366468 0.0324 MDMin: 115 12:22:57 -3053.366467 0.0311 MDMin: 116 12:22:58 -3053.366466 0.0356 MDMin: 117 12:22:59 -3053.366465 0.0300 MDMin: 118 12:23:00 -3053.366464 0.0241 MDMin: 119 12:23:01 -3053.366462 0.0251 MDMin: 120 12:23:01 -3053.366461 0.0304 MDMin: 121 12:23:02 -3053.366460 0.0278 MDMin: 122 12:23:03 -3053.366458 0.0198 MDMin: 123 12:23:04 -3053.366457 0.0198 MDMin: 124 12:23:04 -3053.366455 0.0252 MDMin: 125 12:23:05 -3053.366454 0.0259 MDMin: 126 12:23:05 -3053.366453 0.0171 MDMin: 127 12:23:06 -3053.366451 0.0157 MDMin: 128 12:23:06 -3053.366450 0.0204 MDMin: 129 12:23:07 -3053.366448 0.0240 MDMin: 130 12:23:07 -3053.366447 0.0157 MDMin: 131 12:23:08 -3053.366445 0.0139 MDMin: 132 12:23:08 -3053.366443 0.0161 MDMin: 133 12:23:09 -3053.366442 0.0213 MDMin: 134 12:23:10 -3053.366440 0.0159 MDMin: 135 12:23:10 -3053.366439 0.0134 MDMin: 136 12:23:11 -3053.366437 0.0132 MDMin: 137 12:23:11 -3053.366435 0.0179 MDMin: 138 12:23:12 -3053.366433 0.0174 MDMin: 139 12:23:12 -3053.366432 0.0128 MDMin: 140 12:23:14 -3053.366430 0.0127 MDMin: 141 12:23:14 -3053.366427 0.0144 MDMin: 142 12:23:15 -3053.366425 0.0185 MDMin: 143 12:23:15 -3053.366424 0.0123 MDMin: 144 12:23:16 -3053.366422 0.0122 MDMin: 145 12:23:16 -3053.366420 0.0120 MDMin: 146 12:23:17 -3053.366417 0.0170 MDMin: 147 12:23:17 -3053.366416 0.0120 MDMin: 148 12:23:18 -3053.366414 0.0117 MDMin: 149 12:23:18 -3053.366412 0.0116 MDMin: 150 12:23:19 -3053.366410 0.0137 MDMin: 151 12:23:20 -3053.366407 0.0154 MDMin: 152 12:23:20 -3053.366406 0.0112 MDMin: 153 12:23:21 -3053.366404 0.0111 MDMin: 154 12:23:21 -3053.366401 0.0110 MDMin: 155 12:23:22 -3053.366399 0.0162 MDMin: 156 12:23:22 -3053.366397 0.0108 MDMin: 157 12:23:23 -3053.366396 0.0107 MDMin: 158 12:23:23 -3053.366393 0.0105 MDMin: 159 12:23:24 -3053.366390 0.0132 MDMin: 160 12:23:25 -3053.366388 0.0126 MDMin: 161 12:23:25 -3053.366387 0.0102 MDMin: 162 12:23:26 -3053.366385 0.0101 MDMin: 163 12:23:26 -3053.366382 0.0100 MDMin: 164 12:23:27 -3053.366379 0.0150 MDMin: 165 12:23:27 -3053.366378 0.0098 MDMin: 166 12:23:28 -3053.366376 0.0097 MDMin: 167 12:23:28 -3053.366373 0.0096 MDMin: 168 12:23:28 -3053.366371 0.0122 MDMin: 169 12:23:28 -3053.366369 0.0105 MDMin: 170 12:23:29 -3053.366367 0.0094 MDMin: 171 12:23:29 -3053.366365 0.0093 MDMin: 172 12:23:29 -3053.366362 0.0092 MDMin: 173 12:23:30 -3053.366359 0.0135 MDMin: 174 12:23:31 -3053.366358 0.0090 MDMin: 175 12:23:31 -3053.366356 0.0089 MDMin: 176 12:23:31 -3053.366354 0.0088 MDMin: 177 12:23:32 -3053.366351 0.0115 MDMin: 178 12:23:32 -3053.366349 0.0101 MDMin: 179 12:23:33 -3053.366348 0.0086 MDMin: 180 12:23:33 -3053.366345 0.0085 MDMin: 181 12:23:34 -3053.366342 0.0084 MDMin: 182 12:23:34 -3053.366340 0.0138 MDMin: 183 12:23:35 -3053.366338 0.0082 MDMin: 184 12:23:35 -3053.366337 0.0082 MDMin: 185 12:23:36 -3053.366334 0.0081 MDMin: 186 12:23:36 -3053.366332 0.0107 MDMin: 187 12:23:37 -3053.366330 0.0110 MDMin: 188 12:23:37 -3053.366329 0.0079 MDMin: 189 12:23:38 -3053.366327 0.0078 MDMin: 190 12:23:38 -3053.366324 0.0077 MDMin: 191 12:23:39 -3053.366321 0.0134 MDMin: 192 12:23:39 -3053.366319 0.0087 MDMin: 193 12:23:40 -3053.366318 0.0075 MDMin: 194 12:23:41 -3053.366316 0.0074 MDMin: 195 12:23:41 -3053.366314 0.0073 MDMin: 196 12:23:41 -3053.366310 0.0124 MDMin: 197 12:23:42 -3053.366309 0.0123 MDMin: 198 12:23:42 -3053.366308 0.0071 MDMin: 199 12:23:43 -3053.366306 0.0071 MDMin: 200 12:23:43 -3053.366304 0.0081 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3053.366300 Iterations: 17 Function evaluations: 34 Formation Energy: 0.9215720081542713 Migration Energy: 0.7321280553683209 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.7404331622233258, 0.9236383630626506] [5, 0.73449045998359, 0.9221452047174807] [6, 0.7321280553683209, 0.9215720081542713] [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: [0.7404331622233258, 0.73449045998359] Fitting Results: (array([0.72825549, 0.77937079]), 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: [0.73449045998359, 0.7321280553683209] Fitting Results: (array([0.72888299, 0.70093324]), 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: [0.7404331622233258, 0.73449045998359, 0.7321280553683209] Fitting Results: (array([0.72853148, 0.75942428]), array([2.13412647e-08]), 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: [0.9236383630626506, 0.9221452047174807] Fitting Results: (array([0.92057861, 0.19582405]), 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: [0.9221452047174807, 0.9215720081542713] Fitting Results: (array([0.92078465, 0.17006931]), 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: [0.9236383630626506, 0.9221452047174807, 0.9215720081542713] Fitting Results: (array([0.92066923, 0.18927467]), array([2.30083945e-09]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.7288829940836109, 0.0003515188033906824] Vacancy Formation Energy: [0.9207846502377749, 0.00011542015223675595] 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" 0.7288829940836109 "source-unit" "eV" "source-std-uncert-value" 0.0003515188033906824 } "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" 3.613315671682358 "source-unit" "angstrom" } "host-b" { "source-value" 3.613315671682358 "source-unit" "angstrom" } "host-c" { "source-value" 3.613315671682358 "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" [ "Pt" ] } } { "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" 0.9207846502377749 "source-unit" "eV" "source-std-uncert-value" 0.00011542015223675595 } "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" 3.613315671682358 "source-unit" "angstrom" } "host-b" { "source-value" 3.613315671682358 "source-unit" "angstrom" } "host-c" { "source-value" 3.613315671682358 "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" [ "Pt" ] } "reservoir-cohesive-potential-energy" { "source-value" -14.160000000732733 "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" 3.613315671682358 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.613315671682358 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.613315671682358 "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" [ "Pt" ] } } ]