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_LeeLee_2010_FeAl__MO_332211522050_002 fcc [4.0419338792562485] 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 16:45:12 -857.814509 0.9943 MDMin: 1 16:45:12 -857.891981 1.0395 MDMin: 2 16:45:13 -858.025990 0.5389 MDMin: 3 16:45:14 -858.064892 0.1906 MDMin: 4 16:45:14 -858.077502 0.1097 MDMin: 5 16:45:14 -858.088091 0.1141 MDMin: 6 16:45:15 -858.092577 0.1600 MDMin: 7 16:45:15 -858.096443 0.1339 MDMin: 8 16:45:15 -858.098491 0.1172 MDMin: 9 16:45:15 -858.100008 0.1207 MDMin: 10 16:45:15 -858.101097 0.1152 MDMin: 11 16:45:16 -858.101888 0.1065 MDMin: 12 16:45:16 -858.102496 0.0840 MDMin: 13 16:45:17 -858.102994 0.0811 MDMin: 14 16:45:17 -858.103413 0.0827 MDMin: 15 16:45:17 -858.103772 0.0808 MDMin: 16 16:45:17 -858.104093 0.0755 MDMin: 17 16:45:18 -858.104385 0.0760 MDMin: 18 16:45:18 -858.104643 0.0699 MDMin: 19 16:45:18 -858.104871 0.0652 MDMin: 20 16:45:19 -858.105078 0.0554 MDMin: 21 16:45:19 -858.105266 0.0571 MDMin: 22 16:45:20 -858.105436 0.0605 MDMin: 23 16:45:20 -858.105589 0.0607 MDMin: 24 16:45:21 -858.105729 0.0613 MDMin: 25 16:45:21 -858.105856 0.0585 MDMin: 26 16:45:22 -858.105973 0.0578 MDMin: 27 16:45:22 -858.106081 0.0544 MDMin: 28 16:45:22 -858.106179 0.0519 MDMin: 29 16:45:22 -858.106269 0.0503 MDMin: 30 16:45:23 -858.106352 0.0487 MDMin: 31 16:45:23 -858.106430 0.0485 MDMin: 32 16:45:23 -858.106501 0.0450 MDMin: 33 16:45:23 -858.106567 0.0426 MDMin: 34 16:45:24 -858.106629 0.0395 MDMin: 35 16:45:24 -858.106687 0.0383 MDMin: 36 16:45:25 -858.106741 0.0363 MDMin: 37 16:45:25 -858.106790 0.0340 MDMin: 38 16:45:26 -858.106838 0.0340 MDMin: 39 16:45:27 -858.106882 0.0331 MDMin: 40 16:45:29 -858.106923 0.0320 MDMin: 41 16:45:30 -858.106961 0.0298 MDMin: 42 16:45:30 -858.106998 0.0296 MDMin: 43 16:45:32 -858.107032 0.0283 MDMin: 44 16:45:33 -858.107063 0.0270 MDMin: 45 16:45:34 -858.107093 0.0253 MDMin: 46 16:45:35 -858.107122 0.0251 MDMin: 47 16:45:36 -858.107148 0.0235 MDMin: 48 16:45:37 -858.107172 0.0221 MDMin: 49 16:45:38 -858.107196 0.0219 MDMin: 50 16:45:39 -858.107218 0.0225 MDMin: 51 16:45:40 -858.107239 0.0224 MDMin: 52 16:45:41 -858.107258 0.0212 MDMin: 53 16:45:42 -858.107277 0.0218 MDMin: 54 16:45:43 -858.107294 0.0214 MDMin: 55 16:45:44 -858.107311 0.0209 MDMin: 56 16:45:45 -858.107326 0.0198 MDMin: 57 16:45:46 -858.107341 0.0202 MDMin: 58 16:45:48 -858.107355 0.0190 MDMin: 59 16:45:49 -858.107368 0.0180 MDMin: 60 16:45:50 -858.107381 0.0189 MDMin: 61 16:45:51 -858.107393 0.0194 MDMin: 62 16:45:52 -858.107404 0.0191 MDMin: 63 16:45:53 -858.107415 0.0178 MDMin: 64 16:45:55 -858.107425 0.0191 MDMin: 65 16:45:57 -858.107435 0.0192 MDMin: 66 16:45:58 -858.107444 0.0189 MDMin: 67 16:45:59 -858.107453 0.0178 MDMin: 68 16:46:00 -858.107461 0.0190 MDMin: 69 16:46:01 -858.107469 0.0188 MDMin: 70 16:46:02 -858.107477 0.0179 MDMin: 71 16:46:03 -858.107484 0.0165 MDMin: 72 16:46:04 -858.107492 0.0176 MDMin: 73 16:46:05 -858.107498 0.0171 MDMin: 74 16:46:06 -858.107505 0.0160 MDMin: 75 16:46:08 -858.107511 0.0146 MDMin: 76 16:46:09 -858.107517 0.0155 MDMin: 77 16:46:10 -858.107523 0.0149 MDMin: 78 16:46:12 -858.107528 0.0138 MDMin: 79 16:46:13 -858.107534 0.0126 MDMin: 80 16:46:14 -858.107539 0.0135 MDMin: 81 16:46:16 -858.107544 0.0128 MDMin: 82 16:46:16 -858.107549 0.0118 MDMin: 83 16:46:17 -858.107553 0.0107 MDMin: 84 16:46:18 -858.107558 0.0117 MDMin: 85 16:46:19 -858.107563 0.0111 MDMin: 86 16:46:20 -858.107567 0.0099 MDMin: 87 16:46:21 -858.107571 0.0097 MDMin: 88 16:46:21 -858.107575 0.0100 MDMin: 89 16:46:22 -858.107579 0.0100 MDMin: 90 16:46:23 -858.107583 0.0085 MDMin: 91 16:46:24 -858.107586 0.0087 MDMin: 92 16:46:25 -858.107590 0.0089 MDMin: 93 16:46:26 -858.107594 0.0089 MDMin: 94 16:46:27 -858.107597 0.0074 MDMin: 95 16:46:28 -858.107600 0.0077 MDMin: 96 16:46:30 -858.107604 0.0080 MDMin: 97 16:46:31 -858.107607 0.0079 MDMin: 98 16:46:32 -858.107610 0.0064 MDMin: 99 16:46:33 -858.107613 0.0068 MDMin: 100 16:46:34 -858.107616 0.0070 MDMin: 101 16:46:34 -858.107619 0.0068 MDMin: 102 16:46:35 -858.107622 0.0054 MDMin: 103 16:46:36 -858.107625 0.0059 MDMin: 104 16:46:37 -858.107628 0.0061 MDMin: 105 16:46:39 -858.107631 0.0057 MDMin: 106 16:46:40 -858.107633 0.0044 MDMin: 107 16:46:41 -858.107636 0.0050 MDMin: 108 16:46:42 -858.107639 0.0051 MDMin: 109 16:46:43 -858.107641 0.0047 MDMin: 110 16:46:44 -858.107643 0.0035 MDMin: 111 16:46:46 -858.107646 0.0040 MDMin: 112 16:46:47 -858.107649 0.0046 MDMin: 113 16:46:47 -858.107651 0.0041 MDMin: 114 16:46:48 -858.107653 0.0036 MDMin: 115 16:46:49 -858.107656 0.0041 MDMin: 116 16:46:50 -858.107658 0.0048 MDMin: 117 16:46:51 -858.107660 0.0041 MDMin: 118 16:46:52 -858.107662 0.0036 MDMin: 119 16:46:53 -858.107665 0.0041 MDMin: 120 16:46:54 -858.107667 0.0049 MDMin: 121 16:46:55 -858.107669 0.0040 MDMin: 122 16:46:56 -858.107671 0.0034 MDMin: 123 16:46:57 -858.107673 0.0040 MDMin: 124 16:46:57 -858.107676 0.0047 MDMin: 125 16:46:58 -858.107677 0.0037 MDMin: 126 16:46:59 -858.107679 0.0032 MDMin: 127 16:47:00 -858.107681 0.0038 MDMin: 128 16:47:00 -858.107684 0.0045 MDMin: 129 16:47:02 -858.107685 0.0034 MDMin: 130 16:47:03 -858.107687 0.0029 MDMin: 131 16:47:04 -858.107689 0.0036 MDMin: 132 16:47:06 -858.107691 0.0042 MDMin: 133 16:47:07 -858.107693 0.0031 MDMin: 134 16:47:08 -858.107695 0.0026 MDMin: 135 16:47:09 -858.107697 0.0033 MDMin: 136 16:47:10 -858.107699 0.0039 MDMin: 137 16:47:12 -858.107701 0.0028 MDMin: 138 16:47:13 -858.107702 0.0024 MDMin: 139 16:47:15 -858.107704 0.0031 MDMin: 140 16:47:16 -858.107706 0.0036 MDMin: 141 16:47:18 -858.107708 0.0026 MDMin: 142 16:47:19 -858.107709 0.0022 MDMin: 143 16:47:21 -858.107711 0.0029 MDMin: 144 16:47:21 -858.107713 0.0034 MDMin: 145 16:47:23 -858.107715 0.0023 MDMin: 146 16:47:24 -858.107716 0.0020 MDMin: 147 16:47:25 -858.107718 0.0027 MDMin: 148 16:47:27 -858.107720 0.0031 MDMin: 149 16:47:28 -858.107721 0.0021 MDMin: 150 16:47:29 -858.107723 0.0018 MDMin: 151 16:47:30 -858.107725 0.0025 MDMin: 152 16:47:31 -858.107727 0.0029 MDMin: 153 16:47:31 -858.107728 0.0019 MDMin: 154 16:47:32 -858.107729 0.0017 MDMin: 155 16:47:33 -858.107731 0.0023 MDMin: 156 16:47:34 -858.107733 0.0027 MDMin: 157 16:47:34 -858.107734 0.0018 MDMin: 158 16:47:36 -858.107736 0.0017 MDMin: 159 16:47:36 -858.107738 0.0022 MDMin: 160 16:47:37 -858.107739 0.0026 MDMin: 161 16:47:37 -858.107740 0.0016 MDMin: 162 16:47:38 -858.107742 0.0016 MDMin: 163 16:47:38 -858.107744 0.0021 MDMin: 164 16:47:39 -858.107745 0.0024 MDMin: 165 16:47:40 -858.107746 0.0016 MDMin: 166 16:47:41 -858.107748 0.0016 MDMin: 167 16:47:42 -858.107749 0.0020 MDMin: 168 16:47:43 -858.107751 0.0023 MDMin: 169 16:47:43 -858.107752 0.0015 MDMin: 170 16:47:44 -858.107753 0.0015 MDMin: 171 16:47:45 -858.107755 0.0019 MDMin: 172 16:47:45 -858.107757 0.0021 MDMin: 173 16:47:46 -858.107758 0.0015 MDMin: 174 16:47:47 -858.107759 0.0015 MDMin: 175 16:47:48 -858.107761 0.0018 MDMin: 176 16:47:49 -858.107762 0.0020 MDMin: 177 16:47:49 -858.107763 0.0015 MDMin: 178 16:47:49 -858.107764 0.0015 MDMin: 179 16:47:51 -858.107766 0.0017 MDMin: 180 16:47:51 -858.107767 0.0019 MDMin: 181 16:47:52 -858.107768 0.0014 MDMin: 182 16:47:52 -858.107769 0.0014 MDMin: 183 16:47:54 -858.107771 0.0017 MDMin: 184 16:47:55 -858.107772 0.0018 MDMin: 185 16:47:56 -858.107773 0.0014 MDMin: 186 16:47:57 -858.107774 0.0014 MDMin: 187 16:47:57 -858.107776 0.0016 MDMin: 188 16:47:58 -858.107777 0.0017 MDMin: 189 16:47:59 -858.107778 0.0014 MDMin: 190 16:47:59 -858.107779 0.0014 MDMin: 191 16:48:00 -858.107781 0.0016 MDMin: 192 16:48:01 -858.107782 0.0017 MDMin: 193 16:48:02 -858.107783 0.0014 MDMin: 194 16:48:03 -858.107784 0.0014 MDMin: 195 16:48:04 -858.107785 0.0015 MDMin: 196 16:48:05 -858.107786 0.0016 MDMin: 197 16:48:07 -858.107787 0.0013 MDMin: 198 16:48:08 -858.107788 0.0013 MDMin: 199 16:48:09 -858.107790 0.0015 MDMin: 200 16:48:11 -858.107791 0.0016 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 858.103361 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6522124852265279 Migration Energy: 0.6391080891067986 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:48:16 -1680.137632 0.9936 MDMin: 1 16:48:17 -1680.215038 1.0350 MDMin: 2 16:48:18 -1680.348910 0.5432 MDMin: 3 16:48:20 -1680.386866 0.1869 MDMin: 4 16:48:21 -1680.399908 0.1111 MDMin: 5 16:48:21 -1680.410482 0.1113 MDMin: 6 16:48:23 -1680.415017 0.1702 MDMin: 7 16:48:25 -1680.418913 0.1459 MDMin: 8 16:48:25 -1680.420934 0.1141 MDMin: 9 16:48:26 -1680.422686 0.1263 MDMin: 10 16:48:27 -1680.424018 0.1173 MDMin: 11 16:48:28 -1680.424948 0.1010 MDMin: 12 16:48:29 -1680.425798 0.0981 MDMin: 13 16:48:30 -1680.426604 0.1051 MDMin: 14 16:48:32 -1680.427263 0.0980 MDMin: 15 16:48:33 -1680.427835 0.0937 MDMin: 16 16:48:34 -1680.428380 0.0999 MDMin: 17 16:48:35 -1680.428878 0.0940 MDMin: 18 16:48:37 -1680.429309 0.0835 MDMin: 19 16:48:38 -1680.429716 0.0813 MDMin: 20 16:48:39 -1680.430104 0.0846 MDMin: 21 16:48:40 -1680.430455 0.0792 MDMin: 22 16:48:41 -1680.430777 0.0750 MDMin: 23 16:48:42 -1680.431084 0.0750 MDMin: 24 16:48:44 -1680.431376 0.0723 MDMin: 25 16:48:45 -1680.431653 0.0728 MDMin: 26 16:48:46 -1680.431913 0.0702 MDMin: 27 16:48:47 -1680.432160 0.0706 MDMin: 28 16:48:48 -1680.432394 0.0682 MDMin: 29 16:48:49 -1680.432614 0.0676 MDMin: 30 16:48:49 -1680.432823 0.0658 MDMin: 31 16:48:50 -1680.433021 0.0661 MDMin: 32 16:48:52 -1680.433209 0.0637 MDMin: 33 16:48:53 -1680.433387 0.0630 MDMin: 34 16:48:54 -1680.433557 0.0614 MDMin: 35 16:48:55 -1680.433718 0.0610 MDMin: 36 16:48:57 -1680.433871 0.0591 MDMin: 37 16:48:58 -1680.434016 0.0586 MDMin: 38 16:48:59 -1680.434151 0.0570 MDMin: 39 16:48:59 -1680.434284 0.0557 MDMin: 40 16:49:01 -1680.434410 0.0526 MDMin: 41 16:49:01 -1680.434532 0.0522 MDMin: 42 16:49:02 -1680.434649 0.0498 MDMin: 43 16:49:04 -1680.434759 0.0472 MDMin: 44 16:49:05 -1680.434863 0.0422 MDMin: 45 16:49:06 -1680.434963 0.0401 MDMin: 46 16:49:06 -1680.435060 0.0358 MDMin: 47 16:49:07 -1680.435152 0.0338 MDMin: 48 16:49:08 -1680.435237 0.0355 MDMin: 49 16:49:09 -1680.435316 0.0363 MDMin: 50 16:49:10 -1680.435388 0.0358 MDMin: 51 16:49:12 -1680.435455 0.0347 MDMin: 52 16:49:12 -1680.435518 0.0366 MDMin: 53 16:49:13 -1680.435579 0.0385 MDMin: 54 16:49:14 -1680.435634 0.0377 MDMin: 55 16:49:14 -1680.435687 0.0369 MDMin: 56 16:49:14 -1680.435737 0.0360 MDMin: 57 16:49:15 -1680.435785 0.0352 MDMin: 58 16:49:15 -1680.435829 0.0322 MDMin: 59 16:49:16 -1680.435872 0.0307 MDMin: 60 16:49:17 -1680.435913 0.0303 MDMin: 61 16:49:18 -1680.435953 0.0300 MDMin: 62 16:49:19 -1680.435989 0.0293 MDMin: 63 16:49:20 -1680.436025 0.0283 MDMin: 64 16:49:21 -1680.436059 0.0287 MDMin: 65 16:49:22 -1680.436092 0.0279 MDMin: 66 16:49:23 -1680.436123 0.0270 MDMin: 67 16:49:24 -1680.436153 0.0259 MDMin: 68 16:49:25 -1680.436182 0.0261 MDMin: 69 16:49:26 -1680.436210 0.0254 MDMin: 70 16:49:27 -1680.436236 0.0247 MDMin: 71 16:49:28 -1680.436261 0.0238 MDMin: 72 16:49:28 -1680.436286 0.0238 MDMin: 73 16:49:29 -1680.436309 0.0233 MDMin: 74 16:49:30 -1680.436332 0.0229 MDMin: 75 16:49:31 -1680.436353 0.0221 MDMin: 76 16:49:31 -1680.436374 0.0220 MDMin: 77 16:49:32 -1680.436394 0.0214 MDMin: 78 16:49:33 -1680.436413 0.0212 MDMin: 79 16:49:34 -1680.436432 0.0205 MDMin: 80 16:49:35 -1680.436449 0.0204 MDMin: 81 16:49:35 -1680.436467 0.0199 MDMin: 82 16:49:36 -1680.436483 0.0196 MDMin: 83 16:49:36 -1680.436499 0.0190 MDMin: 84 16:49:37 -1680.436514 0.0189 MDMin: 85 16:49:38 -1680.436529 0.0184 MDMin: 86 16:49:38 -1680.436543 0.0182 MDMin: 87 16:49:40 -1680.436557 0.0176 MDMin: 88 16:49:40 -1680.436570 0.0175 MDMin: 89 16:49:41 -1680.436583 0.0170 MDMin: 90 16:49:41 -1680.436595 0.0168 MDMin: 91 16:49:42 -1680.436607 0.0163 MDMin: 92 16:49:42 -1680.436619 0.0161 MDMin: 93 16:49:42 -1680.436630 0.0160 MDMin: 94 16:49:42 -1680.436641 0.0156 MDMin: 95 16:49:42 -1680.436651 0.0155 MDMin: 96 16:49:43 -1680.436661 0.0153 MDMin: 97 16:49:43 -1680.436671 0.0153 MDMin: 98 16:49:43 -1680.436680 0.0149 MDMin: 99 16:49:44 -1680.436689 0.0148 MDMin: 100 16:49:44 -1680.436698 0.0146 MDMin: 101 16:49:44 -1680.436707 0.0147 MDMin: 102 16:49:45 -1680.436715 0.0143 MDMin: 103 16:49:46 -1680.436723 0.0142 MDMin: 104 16:49:46 -1680.436731 0.0141 MDMin: 105 16:49:47 -1680.436738 0.0141 MDMin: 106 16:49:48 -1680.436746 0.0138 MDMin: 107 16:49:49 -1680.436753 0.0137 MDMin: 108 16:49:49 -1680.436760 0.0135 MDMin: 109 16:49:50 -1680.436767 0.0135 MDMin: 110 16:49:51 -1680.436773 0.0132 MDMin: 111 16:49:52 -1680.436779 0.0131 MDMin: 112 16:49:53 -1680.436786 0.0129 MDMin: 113 16:49:53 -1680.436792 0.0129 MDMin: 114 16:49:54 -1680.436797 0.0126 MDMin: 115 16:49:54 -1680.436803 0.0124 MDMin: 116 16:49:55 -1680.436809 0.0122 MDMin: 117 16:49:56 -1680.436814 0.0122 MDMin: 118 16:49:57 -1680.436819 0.0118 MDMin: 119 16:49:58 -1680.436825 0.0116 MDMin: 120 16:49:59 -1680.436829 0.0115 MDMin: 121 16:49:59 -1680.436834 0.0114 MDMin: 122 16:50:00 -1680.436839 0.0110 MDMin: 123 16:50:01 -1680.436844 0.0108 MDMin: 124 16:50:02 -1680.436848 0.0107 MDMin: 125 16:50:03 -1680.436853 0.0106 MDMin: 126 16:50:03 -1680.436857 0.0102 MDMin: 127 16:50:04 -1680.436861 0.0101 MDMin: 128 16:50:05 -1680.436865 0.0100 MDMin: 129 16:50:06 -1680.436869 0.0099 MDMin: 130 16:50:07 -1680.436873 0.0095 MDMin: 131 16:50:07 -1680.436877 0.0094 MDMin: 132 16:50:08 -1680.436881 0.0093 MDMin: 133 16:50:08 -1680.436885 0.0092 MDMin: 134 16:50:09 -1680.436888 0.0088 MDMin: 135 16:50:10 -1680.436892 0.0087 MDMin: 136 16:50:11 -1680.436895 0.0087 MDMin: 137 16:50:11 -1680.436898 0.0086 MDMin: 138 16:50:12 -1680.436902 0.0082 MDMin: 139 16:50:13 -1680.436905 0.0081 MDMin: 140 16:50:13 -1680.436908 0.0081 MDMin: 141 16:50:14 -1680.436911 0.0079 MDMin: 142 16:50:14 -1680.436914 0.0077 MDMin: 143 16:50:14 -1680.436917 0.0075 MDMin: 144 16:50:14 -1680.436920 0.0074 MDMin: 145 16:50:14 -1680.436923 0.0074 MDMin: 146 16:50:15 -1680.436926 0.0071 MDMin: 147 16:50:16 -1680.436929 0.0070 MDMin: 148 16:50:17 -1680.436931 0.0069 MDMin: 149 16:50:18 -1680.436934 0.0069 MDMin: 150 16:50:19 -1680.436937 0.0066 MDMin: 151 16:50:20 -1680.436939 0.0066 MDMin: 152 16:50:20 -1680.436942 0.0064 MDMin: 153 16:50:22 -1680.436944 0.0063 MDMin: 154 16:50:22 -1680.436947 0.0062 MDMin: 155 16:50:23 -1680.436949 0.0061 MDMin: 156 16:50:24 -1680.436951 0.0060 MDMin: 157 16:50:25 -1680.436954 0.0058 MDMin: 158 16:50:26 -1680.436956 0.0058 MDMin: 159 16:50:26 -1680.436958 0.0057 MDMin: 160 16:50:28 -1680.436960 0.0054 MDMin: 161 16:50:28 -1680.436962 0.0054 MDMin: 162 16:50:29 -1680.436965 0.0054 MDMin: 163 16:50:30 -1680.436967 0.0053 MDMin: 164 16:50:31 -1680.436969 0.0051 MDMin: 165 16:50:31 -1680.436971 0.0052 MDMin: 166 16:50:32 -1680.436973 0.0051 MDMin: 167 16:50:33 -1680.436975 0.0048 MDMin: 168 16:50:33 -1680.436977 0.0047 MDMin: 169 16:50:34 -1680.436979 0.0048 MDMin: 170 16:50:35 -1680.436980 0.0048 MDMin: 171 16:50:35 -1680.436982 0.0045 MDMin: 172 16:50:36 -1680.436984 0.0042 MDMin: 173 16:50:37 -1680.436986 0.0045 MDMin: 174 16:50:37 -1680.436988 0.0045 MDMin: 175 16:50:37 -1680.436989 0.0041 MDMin: 176 16:50:38 -1680.436991 0.0039 MDMin: 177 16:50:39 -1680.436993 0.0043 MDMin: 178 16:50:39 -1680.436994 0.0042 MDMin: 179 16:50:40 -1680.436996 0.0037 MDMin: 180 16:50:41 -1680.436998 0.0036 MDMin: 181 16:50:42 -1680.436999 0.0040 MDMin: 182 16:50:42 -1680.437001 0.0039 MDMin: 183 16:50:43 -1680.437002 0.0034 MDMin: 184 16:50:44 -1680.437004 0.0035 MDMin: 185 16:50:45 -1680.437005 0.0037 MDMin: 186 16:50:45 -1680.437007 0.0034 MDMin: 187 16:50:46 -1680.437008 0.0032 MDMin: 188 16:50:47 -1680.437010 0.0033 MDMin: 189 16:50:48 -1680.437011 0.0036 MDMin: 190 16:50:48 -1680.437013 0.0032 MDMin: 191 16:50:49 -1680.437014 0.0028 MDMin: 192 16:50:49 -1680.437015 0.0030 MDMin: 193 16:50:50 -1680.437017 0.0034 MDMin: 194 16:50:50 -1680.437018 0.0030 MDMin: 195 16:50:51 -1680.437019 0.0026 MDMin: 196 16:50:52 -1680.437021 0.0030 MDMin: 197 16:50:52 -1680.437022 0.0032 MDMin: 198 16:50:53 -1680.437023 0.0025 MDMin: 199 16:50:53 -1680.437025 0.0024 MDMin: 200 16:50:54 -1680.437026 0.0028 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1680.432602 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6517741610136909 Migration Energy: 0.6330599754717241 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:50:56 -2906.881552 0.9934 MDMin: 1 16:50:56 -2906.958935 1.0320 MDMin: 2 16:50:57 -2907.092770 0.5433 MDMin: 3 16:50:58 -2907.130609 0.1868 MDMin: 4 16:50:59 -2907.143630 0.1119 MDMin: 5 16:51:00 -2907.154251 0.1115 MDMin: 6 16:51:01 -2907.158781 0.1699 MDMin: 7 16:51:02 -2907.162673 0.1457 MDMin: 8 16:51:04 -2907.164686 0.1139 MDMin: 9 16:51:05 -2907.166426 0.1251 MDMin: 10 16:51:05 -2907.167784 0.1155 MDMin: 11 16:51:06 -2907.168693 0.1014 MDMin: 12 16:51:07 -2907.169554 0.0996 MDMin: 13 16:51:08 -2907.170394 0.1077 MDMin: 14 16:51:09 -2907.171078 0.0969 MDMin: 15 16:51:10 -2907.171641 0.0931 MDMin: 16 16:51:10 -2907.172186 0.0997 MDMin: 17 16:51:11 -2907.172681 0.0933 MDMin: 18 16:51:12 -2907.173105 0.0812 MDMin: 19 16:51:13 -2907.173512 0.0808 MDMin: 20 16:51:14 -2907.173906 0.0837 MDMin: 21 16:51:15 -2907.174258 0.0782 MDMin: 22 16:51:16 -2907.174578 0.0731 MDMin: 23 16:51:17 -2907.174888 0.0746 MDMin: 24 16:51:18 -2907.175185 0.0727 MDMin: 25 16:51:18 -2907.175462 0.0720 MDMin: 26 16:51:19 -2907.175724 0.0699 MDMin: 27 16:51:19 -2907.175975 0.0717 MDMin: 28 16:51:19 -2907.176211 0.0683 MDMin: 29 16:51:19 -2907.176432 0.0667 MDMin: 30 16:51:20 -2907.176646 0.0657 MDMin: 31 16:51:20 -2907.176850 0.0669 MDMin: 32 16:51:20 -2907.177041 0.0638 MDMin: 33 16:51:20 -2907.177224 0.0629 MDMin: 34 16:51:21 -2907.177399 0.0616 MDMin: 35 16:51:21 -2907.177563 0.0613 MDMin: 36 16:51:21 -2907.177722 0.0592 MDMin: 37 16:51:21 -2907.177875 0.0589 MDMin: 38 16:51:22 -2907.178022 0.0569 MDMin: 39 16:51:22 -2907.178161 0.0548 MDMin: 40 16:51:22 -2907.178289 0.0520 MDMin: 41 16:51:23 -2907.178417 0.0503 MDMin: 42 16:51:23 -2907.178539 0.0443 MDMin: 43 16:51:24 -2907.178655 0.0421 MDMin: 44 16:51:25 -2907.178766 0.0447 MDMin: 45 16:51:26 -2907.178870 0.0467 MDMin: 46 16:51:27 -2907.178971 0.0474 MDMin: 47 16:51:28 -2907.179068 0.0461 MDMin: 48 16:51:29 -2907.179161 0.0454 MDMin: 49 16:51:29 -2907.179250 0.0461 MDMin: 50 16:51:30 -2907.179333 0.0469 MDMin: 51 16:51:30 -2907.179416 0.0476 MDMin: 52 16:51:31 -2907.179496 0.0466 MDMin: 53 16:51:32 -2907.179572 0.0457 MDMin: 54 16:51:33 -2907.179645 0.0433 MDMin: 55 16:51:34 -2907.179715 0.0421 MDMin: 56 16:51:36 -2907.179785 0.0397 MDMin: 57 16:51:36 -2907.179852 0.0382 MDMin: 58 16:51:37 -2907.179917 0.0379 MDMin: 59 16:51:38 -2907.179979 0.0375 MDMin: 60 16:51:39 -2907.180041 0.0376 MDMin: 61 16:51:39 -2907.180101 0.0369 MDMin: 62 16:51:41 -2907.180159 0.0371 MDMin: 63 16:51:41 -2907.180215 0.0368 MDMin: 64 16:51:42 -2907.180270 0.0372 MDMin: 65 16:51:42 -2907.180324 0.0364 MDMin: 66 16:51:43 -2907.180376 0.0363 MDMin: 67 16:51:44 -2907.180425 0.0357 MDMin: 68 16:51:44 -2907.180475 0.0357 MDMin: 69 16:51:45 -2907.180524 0.0350 MDMin: 70 16:51:46 -2907.180570 0.0349 MDMin: 71 16:51:47 -2907.180614 0.0343 MDMin: 72 16:51:48 -2907.180659 0.0342 MDMin: 73 16:51:49 -2907.180702 0.0335 MDMin: 74 16:51:50 -2907.180743 0.0334 MDMin: 75 16:51:50 -2907.180784 0.0328 MDMin: 76 16:51:51 -2907.180824 0.0327 MDMin: 77 16:51:52 -2907.180863 0.0321 MDMin: 78 16:51:53 -2907.180899 0.0320 MDMin: 79 16:51:53 -2907.180937 0.0314 MDMin: 80 16:51:53 -2907.180973 0.0313 MDMin: 81 16:51:54 -2907.181006 0.0307 MDMin: 82 16:51:54 -2907.181041 0.0307 MDMin: 83 16:51:55 -2907.181074 0.0302 MDMin: 84 16:51:55 -2907.181107 0.0301 MDMin: 85 16:51:56 -2907.181137 0.0295 MDMin: 86 16:51:57 -2907.181168 0.0295 MDMin: 87 16:51:57 -2907.181199 0.0291 MDMin: 88 16:51:58 -2907.181227 0.0289 MDMin: 89 16:51:59 -2907.181256 0.0283 MDMin: 90 16:51:59 -2907.181284 0.0284 MDMin: 91 16:52:00 -2907.181310 0.0280 MDMin: 92 16:52:01 -2907.181337 0.0278 MDMin: 93 16:52:02 -2907.181363 0.0273 MDMin: 94 16:52:02 -2907.181388 0.0273 MDMin: 95 16:52:03 -2907.181413 0.0270 MDMin: 96 16:52:03 -2907.181437 0.0268 MDMin: 97 16:52:04 -2907.181460 0.0263 MDMin: 98 16:52:04 -2907.181483 0.0263 MDMin: 99 16:52:05 -2907.181506 0.0259 MDMin: 100 16:52:05 -2907.181527 0.0258 MDMin: 101 16:52:06 -2907.181548 0.0253 MDMin: 102 16:52:06 -2907.181570 0.0253 MDMin: 103 16:52:07 -2907.181590 0.0250 MDMin: 104 16:52:08 -2907.181609 0.0248 MDMin: 105 16:52:08 -2907.181629 0.0243 MDMin: 106 16:52:09 -2907.181648 0.0243 MDMin: 107 16:52:09 -2907.181667 0.0240 MDMin: 108 16:52:09 -2907.181685 0.0238 MDMin: 109 16:52:10 -2907.181703 0.0233 MDMin: 110 16:52:10 -2907.181720 0.0234 MDMin: 111 16:52:11 -2907.181737 0.0231 MDMin: 112 16:52:12 -2907.181754 0.0229 MDMin: 113 16:52:12 -2907.181770 0.0224 MDMin: 114 16:52:13 -2907.181786 0.0224 MDMin: 115 16:52:13 -2907.181801 0.0222 MDMin: 116 16:52:14 -2907.181816 0.0219 MDMin: 117 16:52:14 -2907.181831 0.0214 MDMin: 118 16:52:15 -2907.181845 0.0215 MDMin: 119 16:52:16 -2907.181860 0.0213 MDMin: 120 16:52:16 -2907.181874 0.0211 MDMin: 121 16:52:17 -2907.181887 0.0205 MDMin: 122 16:52:18 -2907.181901 0.0206 MDMin: 123 16:52:19 -2907.181914 0.0205 MDMin: 124 16:52:19 -2907.181926 0.0201 MDMin: 125 16:52:20 -2907.181939 0.0195 MDMin: 126 16:52:21 -2907.181951 0.0197 MDMin: 127 16:52:22 -2907.181963 0.0197 MDMin: 128 16:52:23 -2907.181975 0.0193 MDMin: 129 16:52:24 -2907.181986 0.0187 MDMin: 130 16:52:25 -2907.181998 0.0188 MDMin: 131 16:52:25 -2907.182009 0.0189 MDMin: 132 16:52:26 -2907.182019 0.0184 MDMin: 133 16:52:27 -2907.182030 0.0177 MDMin: 134 16:52:27 -2907.182040 0.0180 MDMin: 135 16:52:28 -2907.182051 0.0182 MDMin: 136 16:52:28 -2907.182060 0.0177 MDMin: 137 16:52:29 -2907.182070 0.0169 MDMin: 138 16:52:30 -2907.182080 0.0172 MDMin: 139 16:52:31 -2907.182089 0.0175 MDMin: 140 16:52:31 -2907.182098 0.0169 MDMin: 141 16:52:32 -2907.182107 0.0161 MDMin: 142 16:52:33 -2907.182116 0.0165 MDMin: 143 16:52:34 -2907.182125 0.0168 MDMin: 144 16:52:34 -2907.182133 0.0161 MDMin: 145 16:52:35 -2907.182141 0.0153 MDMin: 146 16:52:36 -2907.182149 0.0158 MDMin: 147 16:52:37 -2907.182157 0.0161 MDMin: 148 16:52:37 -2907.182165 0.0154 MDMin: 149 16:52:38 -2907.182172 0.0145 MDMin: 150 16:52:38 -2907.182180 0.0151 MDMin: 151 16:52:39 -2907.182187 0.0155 MDMin: 152 16:52:39 -2907.182194 0.0147 MDMin: 153 16:52:40 -2907.182201 0.0139 MDMin: 154 16:52:41 -2907.182208 0.0144 MDMin: 155 16:52:41 -2907.182215 0.0148 MDMin: 156 16:52:42 -2907.182221 0.0140 MDMin: 157 16:52:42 -2907.182228 0.0131 MDMin: 158 16:52:43 -2907.182234 0.0137 MDMin: 159 16:52:44 -2907.182241 0.0142 MDMin: 160 16:52:45 -2907.182247 0.0135 MDMin: 161 16:52:46 -2907.182253 0.0125 MDMin: 162 16:52:46 -2907.182259 0.0131 MDMin: 163 16:52:47 -2907.182265 0.0137 MDMin: 164 16:52:48 -2907.182270 0.0128 MDMin: 165 16:52:48 -2907.182275 0.0118 MDMin: 166 16:52:49 -2907.182281 0.0125 MDMin: 167 16:52:50 -2907.182287 0.0133 MDMin: 168 16:52:50 -2907.182292 0.0122 MDMin: 169 16:52:51 -2907.182297 0.0111 MDMin: 170 16:52:51 -2907.182302 0.0120 MDMin: 171 16:52:52 -2907.182307 0.0129 MDMin: 172 16:52:52 -2907.182312 0.0117 MDMin: 173 16:52:53 -2907.182316 0.0104 MDMin: 174 16:52:54 -2907.182321 0.0114 MDMin: 175 16:52:55 -2907.182326 0.0124 MDMin: 176 16:52:55 -2907.182331 0.0111 MDMin: 177 16:52:56 -2907.182335 0.0098 MDMin: 178 16:52:57 -2907.182339 0.0109 MDMin: 179 16:52:58 -2907.182344 0.0120 MDMin: 180 16:52:58 -2907.182348 0.0106 MDMin: 181 16:52:59 -2907.182352 0.0092 MDMin: 182 16:52:59 -2907.182356 0.0104 MDMin: 183 16:53:00 -2907.182360 0.0116 MDMin: 184 16:53:00 -2907.182364 0.0101 MDMin: 185 16:53:01 -2907.182368 0.0086 MDMin: 186 16:53:01 -2907.182372 0.0099 MDMin: 187 16:53:02 -2907.182376 0.0113 MDMin: 188 16:53:02 -2907.182379 0.0096 MDMin: 189 16:53:02 -2907.182382 0.0080 MDMin: 190 16:53:03 -2907.182386 0.0094 MDMin: 191 16:53:03 -2907.182390 0.0110 MDMin: 192 16:53:04 -2907.182393 0.0091 MDMin: 193 16:53:05 -2907.182396 0.0075 MDMin: 194 16:53:05 -2907.182400 0.0089 MDMin: 195 16:53:06 -2907.182403 0.0107 MDMin: 196 16:53:06 -2907.182406 0.0087 MDMin: 197 16:53:07 -2907.182409 0.0069 MDMin: 198 16:53:08 -2907.182412 0.0085 MDMin: 199 16:53:08 -2907.182416 0.0104 MDMin: 200 16:53:09 -2907.182418 0.0083 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2907.177994 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6516740640354328 Migration Energy: 0.6315490644597048 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.6391080891067986, 0.6522124852265279] [5, 0.6330599754717241, 0.6517741610136909] [6, 0.6315490644597048, 0.6516740640354328] [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: [0.6391080891067986, 0.6330599754717241] Fitting Results: (array([0.62671441, 0.79319523]), 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: [0.6330599754717241, 0.6315490644597048] Fitting Results: (array([0.62947364, 0.44829228]), 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: [0.6391080891067986, 0.6330599754717241, 0.6315490644597048] Fitting Results: (array([0.62792795, 0.70548712]), array([4.12634902e-07]), 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: [0.6522124852265279, 0.6517741610136909] Fitting Results: (array([0.65131428, 0.05748514]), 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: [0.6517741610136909, 0.6516740640354328] Fitting Results: (array([0.65153657, 0.0296991 ]), 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: [0.6522124852265279, 0.6517741610136909, 0.6516740640354328] Fitting Results: (array([0.65141204, 0.05041921]), array([2.67809158e-09]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.629473637245393, 0.0015456866792610269] Vacancy Formation Energy: [0.6515365681861771, 0.0001245234648991067] 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" 0.629473637245393 "source-unit" "eV" "source-std-uncert-value" 0.0015456866792610269 } "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" 4.0419338792562485 "source-unit" "angstrom" } "host-b" { "source-value" 4.0419338792562485 "source-unit" "angstrom" } "host-c" { "source-value" 4.0419338792562485 "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" 0.6515365681861771 "source-unit" "eV" "source-std-uncert-value" 0.0001245234648991067 } "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" 4.0419338792562485 "source-unit" "angstrom" } "host-b" { "source-value" 4.0419338792562485 "source-unit" "angstrom" } "host-c" { "source-value" 4.0419338792562485 "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" -13.480700891339016 "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" 4.0419338792562485 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.0419338792562485 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.0419338792562485 "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" ] } } ]