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: W MEAM_LAMMPS_Lenosky_2017_W__MO_999198119251_002 bcc [3.190829664468765] Cell Size Min: 5 Cell Size Max: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:11:54 -2197.530760 1.4512 MDMin: 1 12:11:55 -2197.730374 0.9313 MDMin: 2 12:11:56 -2197.886010 0.2624 MDMin: 3 12:11:57 -2197.901616 0.1760 MDMin: 4 12:11:57 -2197.913137 0.1754 MDMin: 5 12:11:58 -2197.918688 0.2348 MDMin: 6 12:12:00 -2197.920633 0.1977 MDMin: 7 12:12:01 -2197.921797 0.1440 MDMin: 8 12:12:02 -2197.922821 0.0678 MDMin: 9 12:12:03 -2197.923697 0.0826 MDMin: 10 12:12:06 -2197.924368 0.0628 MDMin: 11 12:12:09 -2197.924910 0.0696 MDMin: 12 12:12:11 -2197.925407 0.0785 MDMin: 13 12:12:12 -2197.925831 0.0895 MDMin: 14 12:12:14 -2197.926151 0.1012 MDMin: 15 12:12:15 -2197.926418 0.1146 MDMin: 16 12:12:17 -2197.926670 0.1315 MDMin: 17 12:12:19 -2197.926879 0.1506 MDMin: 18 12:12:21 -2197.927036 0.1698 MDMin: 19 12:12:22 -2197.927170 0.1898 MDMin: 20 12:12:24 -2197.927296 0.2107 MDMin: 21 12:12:26 -2197.927399 0.2278 MDMin: 22 12:12:28 -2197.927476 0.2384 MDMin: 23 12:12:29 -2197.927540 0.2430 MDMin: 24 12:12:31 -2197.927599 0.2390 MDMin: 25 12:12:33 -2197.927647 0.2325 MDMin: 26 12:12:35 -2197.927682 0.2277 MDMin: 27 12:12:36 -2197.927712 0.2230 MDMin: 28 12:12:38 -2197.927740 0.2123 MDMin: 29 12:12:40 -2197.927761 0.1944 MDMin: 30 12:12:42 -2197.927776 0.1752 MDMin: 31 12:12:43 -2197.927788 0.1535 MDMin: 32 12:12:45 -2197.927798 0.1278 MDMin: 33 12:12:47 -2197.927806 0.1047 MDMin: 34 12:12:48 -2197.927810 0.0878 MDMin: 35 12:12:50 -2197.927813 0.0722 MDMin: 36 12:12:52 -2197.927815 0.0570 MDMin: 37 12:12:54 -2197.927815 0.0454 MDMin: 38 12:12:54 -2197.927814 0.0375 MDMin: 39 12:12:55 -2197.927812 0.0302 MDMin: 40 12:12:55 -2197.927808 0.0234 MDMin: 41 12:12:55 -2197.927804 0.0185 MDMin: 42 12:12:56 -2197.927800 0.0174 MDMin: 43 12:12:56 -2197.927795 0.0177 MDMin: 44 12:12:57 -2197.927788 0.0179 MDMin: 45 12:12:58 -2197.927782 0.0181 MDMin: 46 12:13:01 -2197.927776 0.0182 MDMin: 47 12:13:03 -2197.927768 0.0184 MDMin: 48 12:13:05 -2197.927759 0.0184 MDMin: 49 12:13:07 -2197.927751 0.0185 MDMin: 50 12:13:10 -2197.927744 0.0185 MDMin: 51 12:13:11 -2197.927735 0.0185 MDMin: 52 12:13:14 -2197.927724 0.0185 MDMin: 53 12:13:16 -2197.927715 0.0184 MDMin: 54 12:13:17 -2197.927708 0.0184 MDMin: 55 12:13:19 -2197.927696 0.0183 MDMin: 56 12:13:21 -2197.927682 0.0182 MDMin: 57 12:13:23 -2197.927673 0.0181 MDMin: 58 12:13:25 -2197.927665 0.0180 MDMin: 59 12:13:27 -2197.927651 0.0179 MDMin: 60 12:13:28 -2197.927634 0.0177 MDMin: 61 12:13:30 -2197.927624 0.0176 MDMin: 62 12:13:33 -2197.927617 0.0175 MDMin: 63 12:13:33 -2197.927484 0.1694 MDMin: 64 12:13:34 -2197.927277 0.1632 MDMin: 65 12:13:36 -2197.926849 0.1426 MDMin: 66 12:13:37 -2197.926234 0.0987 MDMin: 67 12:13:40 -2197.925904 0.0724 MDMin: 68 12:13:41 -2197.925814 0.0672 MDMin: 69 12:13:42 -2197.925492 0.0482 MDMin: 70 12:13:44 -2197.925114 0.0582 MDMin: 71 12:13:46 -2197.924944 0.0649 MDMin: 72 12:13:47 -2197.924856 0.0688 MDMin: 73 12:13:48 -2197.924641 0.0792 MDMin: 74 12:13:49 -2197.924333 0.0970 MDMin: 75 12:13:51 -2197.924075 0.1163 MDMin: 76 12:13:52 -2197.923957 0.1273 MDMin: 77 12:13:54 -2197.923856 0.1379 MDMin: 78 12:13:56 -2197.923675 0.1577 MDMin: 79 12:13:58 -2197.923455 0.1810 MDMin: 80 12:14:00 -2197.923302 0.1954 MDMin: 81 12:14:02 -2197.923212 0.2023 MDMin: 82 12:14:03 -2197.923088 0.2082 MDMin: 83 12:14:05 -2197.922930 0.2070 MDMin: 84 12:14:07 -2197.922806 0.2050 MDMin: 85 12:14:08 -2197.922724 0.2041 MDMin: 86 12:14:10 -2197.922622 0.2030 MDMin: 87 12:14:11 -2197.922489 0.1989 MDMin: 88 12:14:11 -2197.922379 0.1873 MDMin: 89 12:14:13 -2197.922304 0.1762 MDMin: 90 12:14:14 -2197.922214 0.1594 MDMin: 91 12:14:16 -2197.922097 0.1334 MDMin: 92 12:14:18 -2197.922000 0.1115 MDMin: 93 12:14:19 -2197.921934 0.0979 MDMin: 94 12:14:21 -2197.921850 0.0818 MDMin: 95 12:14:22 -2197.921742 0.0632 MDMin: 96 12:14:24 -2197.921657 0.0512 MDMin: 97 12:14:26 -2197.921600 0.0443 MDMin: 98 12:14:27 -2197.921521 0.0358 MDMin: 99 12:14:29 -2197.921420 0.0268 MDMin: 100 12:14:30 -2197.921346 0.0217 MDMin: 101 12:14:31 -2197.921297 0.0188 MDMin: 102 12:14:33 -2197.921221 0.0185 MDMin: 103 12:14:34 -2197.921123 0.0183 MDMin: 104 12:14:36 -2197.921060 0.0181 MDMin: 105 12:14:38 -2197.921021 0.0181 MDMin: 106 12:14:40 -2197.920944 0.0185 MDMin: 107 12:14:41 -2197.920837 0.0188 MDMin: 108 12:14:42 -2197.920778 0.0189 MDMin: 109 12:14:44 -2197.920751 0.0189 MDMin: 110 12:14:45 -2197.920668 0.0190 MDMin: 111 12:14:46 -2197.920534 0.0190 MDMin: 112 12:14:48 -2197.920395 0.0222 MDMin: 113 12:14:49 -2197.920368 0.0188 MDMin: 114 12:14:50 -2197.920346 0.0187 MDMin: 115 12:14:52 -2197.920281 0.0185 MDMin: 116 12:14:54 -2197.920171 0.0182 MDMin: 117 12:14:55 -2197.920032 0.0178 MDMin: 118 12:14:56 -2197.920000 0.0176 MDMin: 119 12:14:58 -2197.919983 0.0176 MDMin: 120 12:14:59 -2197.919927 0.0173 MDMin: 121 12:15:01 -2197.919842 0.0170 MDMin: 122 12:15:02 -2197.919786 0.0167 MDMin: 123 12:15:04 -2197.919771 0.0167 MDMin: 124 12:15:05 -2197.919722 0.0164 MDMin: 125 12:15:07 -2197.919651 0.0161 MDMin: 126 12:15:08 -2197.919607 0.0159 MDMin: 127 12:15:09 -2197.919593 0.0158 MDMin: 128 12:15:10 -2197.919562 0.0157 MDMin: 129 12:15:12 -2197.919512 0.0154 MDMin: 130 12:15:13 -2197.919468 0.0152 MDMin: 131 12:15:14 -2197.919452 0.0151 MDMin: 132 12:15:16 -2197.919438 0.0150 MDMin: 133 12:15:17 -2197.919406 0.0149 MDMin: 134 12:15:18 -2197.919362 0.0146 MDMin: 135 12:15:19 -2197.919335 0.0145 MDMin: 136 12:15:21 -2197.919324 0.0144 MDMin: 137 12:15:22 -2197.919299 0.0143 MDMin: 138 12:15:23 -2197.919260 0.0140 MDMin: 139 12:15:25 -2197.919225 0.0139 MDMin: 140 12:15:26 -2197.919214 0.0138 MDMin: 141 12:15:27 -2197.919205 0.0137 MDMin: 142 12:15:28 -2197.919181 0.0136 MDMin: 143 12:15:29 -2197.919145 0.0134 MDMin: 144 12:15:31 -2197.919110 0.0131 MDMin: 145 12:15:32 -2197.919100 0.0131 MDMin: 146 12:15:33 -2197.919093 0.0130 MDMin: 147 12:15:34 -2197.919074 0.0129 MDMin: 148 12:15:36 -2197.919044 0.0127 MDMin: 149 12:15:37 -2197.919010 0.0124 MDMin: 150 12:15:39 -2197.918998 0.0124 MDMin: 151 12:15:39 -2197.918993 0.0123 MDMin: 152 12:15:41 -2197.918977 0.0122 MDMin: 153 12:15:43 -2197.918953 0.0120 MDMin: 154 12:15:44 -2197.918933 0.0118 MDMin: 155 12:15:46 -2197.918928 0.0118 MDMin: 156 12:15:47 -2197.918923 0.0118 MDMin: 157 12:15:48 -2197.918911 0.0117 MDMin: 158 12:15:49 -2197.918891 0.0115 MDMin: 159 12:15:50 -2197.918868 0.0113 MDMin: 160 12:15:51 -2197.918860 0.0112 MDMin: 161 12:15:52 -2197.918857 0.0111 MDMin: 162 12:15:53 -2197.918846 0.0110 MDMin: 163 12:15:54 -2197.918832 0.0109 MDMin: 164 12:15:55 -2197.918823 0.0108 MDMin: 165 12:15:57 -2197.918820 0.0107 MDMin: 166 12:15:58 -2197.918814 0.0107 MDMin: 167 12:15:59 -2197.918716 0.1038 MDMin: 168 12:16:00 -2197.918675 0.1003 MDMin: 169 12:16:01 -2197.918586 0.1025 MDMin: 170 12:16:03 -2197.918472 0.1290 MDMin: 171 12:16:04 -2197.918409 0.1426 MDMin: 172 12:16:06 -2197.918386 0.1474 MDMin: 173 12:16:07 -2197.918338 0.1535 MDMin: 174 12:16:09 -2197.918264 0.1491 MDMin: 175 12:16:11 -2197.918204 0.1322 MDMin: 176 12:16:11 -2197.918184 0.1245 MDMin: 177 12:16:13 -2197.918154 0.1110 MDMin: 178 12:16:15 -2197.918101 0.0847 MDMin: 179 12:16:16 -2197.918055 0.0644 MDMin: 180 12:16:18 -2197.918039 0.0582 MDMin: 181 12:16:19 -2197.918009 0.0477 MDMin: 182 12:16:20 -2197.917962 0.0328 MDMin: 183 12:16:21 -2197.917928 0.0246 MDMin: 184 12:16:22 -2197.917914 0.0220 MDMin: 185 12:16:23 -2197.917888 0.0204 MDMin: 186 12:16:24 -2197.917847 0.0200 MDMin: 187 12:16:26 -2197.917819 0.0198 MDMin: 188 12:16:27 -2197.917807 0.0197 MDMin: 189 12:16:28 -2197.917786 0.0195 MDMin: 190 12:16:30 -2197.917754 0.0192 MDMin: 191 12:16:31 -2197.917730 0.0189 MDMin: 192 12:16:32 -2197.917720 0.0188 MDMin: 193 12:16:33 -2197.917703 0.0186 MDMin: 194 12:16:34 -2197.917677 0.0184 MDMin: 195 12:16:35 -2197.917658 0.0182 MDMin: 196 12:16:36 -2197.917649 0.0181 MDMin: 197 12:16:37 -2197.917635 0.0179 MDMin: 198 12:16:38 -2197.917613 0.0176 MDMin: 199 12:16:39 -2197.917598 0.0174 MDMin: 200 12:16:40 -2197.917591 0.0174 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2197.987476 Iterations: 15 Function evaluations: 30 Formation Energy: 3.2038671131817864 Migration Energy: 1.7885461010532708 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:16:47 -3807.741416 1.4544 MDMin: 1 12:16:48 -3807.942041 0.9341 MDMin: 2 12:16:49 -3808.098060 0.2633 MDMin: 3 12:16:51 -3808.113407 0.1742 MDMin: 4 12:16:52 -3808.124404 0.1749 MDMin: 5 12:16:54 -3808.129425 0.2160 MDMin: 6 12:16:55 -3808.131255 0.1820 MDMin: 7 12:16:57 -3808.132458 0.1510 MDMin: 8 12:16:58 -3808.133464 0.0747 MDMin: 9 12:16:59 -3808.134334 0.0822 MDMin: 10 12:17:00 -3808.135075 0.0608 MDMin: 11 12:17:01 -3808.135698 0.0677 MDMin: 12 12:17:01 -3808.136238 0.0759 MDMin: 13 12:17:03 -3808.136712 0.0859 MDMin: 14 12:17:03 -3808.137119 0.0974 MDMin: 15 12:17:04 -3808.137466 0.1104 MDMin: 16 12:17:05 -3808.137771 0.1253 MDMin: 17 12:17:06 -3808.138042 0.1424 MDMin: 18 12:17:07 -3808.138277 0.1610 MDMin: 19 12:17:09 -3808.138478 0.1807 MDMin: 20 12:17:10 -3808.138658 0.2000 MDMin: 21 12:17:11 -3808.138818 0.2173 MDMin: 22 12:17:11 -3808.138956 0.2300 MDMin: 23 12:17:12 -3808.139074 0.2371 MDMin: 24 12:17:13 -3808.139178 0.2375 MDMin: 25 12:17:14 -3808.139271 0.2308 MDMin: 26 12:17:15 -3808.139351 0.2258 MDMin: 27 12:17:16 -3808.139420 0.2212 MDMin: 28 12:17:17 -3808.139481 0.2158 MDMin: 29 12:17:18 -3808.139536 0.2034 MDMin: 30 12:17:18 -3808.139581 0.1863 MDMin: 31 12:17:19 -3808.139620 0.1664 MDMin: 32 12:17:20 -3808.139655 0.1442 MDMin: 33 12:17:21 -3808.139685 0.1212 MDMin: 34 12:17:21 -3808.139710 0.1009 MDMin: 35 12:17:22 -3808.139731 0.0838 MDMin: 36 12:17:24 -3808.139750 0.0684 MDMin: 37 12:17:25 -3808.139766 0.0552 MDMin: 38 12:17:26 -3808.139778 0.0448 MDMin: 39 12:17:27 -3808.139788 0.0364 MDMin: 40 12:17:29 -3808.139797 0.0290 MDMin: 41 12:17:30 -3808.139803 0.0230 MDMin: 42 12:17:31 -3808.139808 0.0185 MDMin: 43 12:17:32 -3808.139810 0.0170 MDMin: 44 12:17:32 -3808.139812 0.0173 MDMin: 45 12:17:33 -3808.139812 0.0175 MDMin: 46 12:17:34 -3808.139812 0.0176 MDMin: 47 12:17:36 -3808.139810 0.0178 MDMin: 48 12:17:37 -3808.139807 0.0179 MDMin: 49 12:17:38 -3808.139803 0.0179 MDMin: 50 12:17:39 -3808.139799 0.0179 MDMin: 51 12:17:40 -3808.139794 0.0180 MDMin: 52 12:17:41 -3808.139788 0.0180 MDMin: 53 12:17:42 -3808.139781 0.0179 MDMin: 54 12:17:43 -3808.139775 0.0179 MDMin: 55 12:17:44 -3808.139768 0.0179 MDMin: 56 12:17:45 -3808.139760 0.0178 MDMin: 57 12:17:46 -3808.139751 0.0178 MDMin: 58 12:17:47 -3808.139743 0.0177 MDMin: 59 12:17:48 -3808.139734 0.0176 MDMin: 60 12:17:49 -3808.139724 0.0175 MDMin: 61 12:17:50 -3808.139714 0.0174 MDMin: 62 12:17:51 -3808.139642 0.1761 MDMin: 63 12:17:52 -3808.139439 0.1670 MDMin: 64 12:17:52 -3808.139025 0.1428 MDMin: 65 12:17:53 -3808.138558 0.1117 MDMin: 66 12:17:54 -3808.138417 0.1009 MDMin: 67 12:17:55 -3808.138320 0.0939 MDMin: 68 12:17:56 -3808.138025 0.0723 MDMin: 69 12:17:57 -3808.137543 0.0428 MDMin: 70 12:17:57 -3808.136994 0.0583 MDMin: 71 12:17:58 -3808.136789 0.0665 MDMin: 72 12:17:59 -3808.136712 0.0701 MDMin: 73 12:18:00 -3808.136471 0.0821 MDMin: 74 12:18:01 -3808.136135 0.1028 MDMin: 75 12:18:02 -3808.135832 0.1276 MDMin: 76 12:18:03 -3808.135703 0.1409 MDMin: 77 12:18:04 -3808.135621 0.1498 MDMin: 78 12:18:05 -3808.135442 0.1681 MDMin: 79 12:18:06 -3808.135196 0.1884 MDMin: 80 12:18:06 -3808.135014 0.1976 MDMin: 81 12:18:07 -3808.134934 0.1993 MDMin: 82 12:18:08 -3808.134833 0.1967 MDMin: 83 12:18:09 -3808.134674 0.1942 MDMin: 84 12:18:09 -3808.134526 0.1927 MDMin: 85 12:18:10 -3808.134444 0.1920 MDMin: 86 12:18:10 -3808.134365 0.1883 MDMin: 87 12:18:11 -3808.134239 0.1754 MDMin: 88 12:18:11 -3808.134106 0.1541 MDMin: 89 12:18:12 -3808.134029 0.1395 MDMin: 90 12:18:13 -3808.133967 0.1271 MDMin: 91 12:18:14 -3808.133855 0.1036 MDMin: 92 12:18:14 -3808.133724 0.0785 MDMin: 93 12:18:15 -3808.133652 0.0673 MDMin: 94 12:18:16 -3808.133604 0.0607 MDMin: 95 12:18:16 -3808.133499 0.0469 MDMin: 96 12:18:17 -3808.133351 0.0309 MDMin: 97 12:18:18 -3808.133267 0.0255 MDMin: 98 12:18:18 -3808.133233 0.0225 MDMin: 99 12:18:19 -3808.133131 0.0184 MDMin: 100 12:18:19 -3808.132964 0.0179 MDMin: 101 12:18:20 -3808.132740 0.0179 MDMin: 102 12:18:21 -3808.132626 0.0428 MDMin: 103 12:18:21 -3808.132600 0.0182 MDMin: 104 12:18:22 -3808.132489 0.0183 MDMin: 105 12:18:23 -3808.132423 0.0189 MDMin: 106 12:18:23 -3808.132399 0.0184 MDMin: 107 12:18:24 -3808.132320 0.0183 MDMin: 108 12:18:25 -3808.132214 0.0182 MDMin: 109 12:18:25 -3808.132169 0.0182 MDMin: 110 12:18:26 -3808.132149 0.0181 MDMin: 111 12:18:27 -3808.132081 0.0180 MDMin: 112 12:18:27 -3808.131984 0.0178 MDMin: 113 12:18:28 -3808.131935 0.0176 MDMin: 114 12:18:29 -3808.131917 0.0176 MDMin: 115 12:18:29 -3808.131856 0.0174 MDMin: 116 12:18:30 -3808.131778 0.0171 MDMin: 117 12:18:31 -3808.131747 0.0170 MDMin: 118 12:18:31 -3808.131732 0.0169 MDMin: 119 12:18:32 -3808.131682 0.0168 MDMin: 120 12:18:33 -3808.131608 0.0165 MDMin: 121 12:18:33 -3808.131561 0.0163 MDMin: 122 12:18:34 -3808.131547 0.0162 MDMin: 123 12:18:34 -3808.131503 0.0160 MDMin: 124 12:18:35 -3808.131440 0.0157 MDMin: 125 12:18:36 -3808.131396 0.0155 MDMin: 126 12:18:37 -3808.131383 0.0155 MDMin: 127 12:18:37 -3808.131351 0.0153 MDMin: 128 12:18:38 -3808.131305 0.0151 MDMin: 129 12:18:38 -3808.131272 0.0149 MDMin: 130 12:18:39 -3808.131259 0.0149 MDMin: 131 12:18:40 -3808.131237 0.0147 MDMin: 132 12:18:40 -3808.131201 0.0146 MDMin: 133 12:18:41 -3808.131171 0.0144 MDMin: 134 12:18:42 -3808.131158 0.0143 MDMin: 135 12:18:42 -3808.131142 0.0142 MDMin: 136 12:18:43 -3808.131116 0.0141 MDMin: 137 12:18:43 -3808.131090 0.0139 MDMin: 138 12:18:44 -3808.131076 0.0139 MDMin: 139 12:18:45 -3808.131064 0.0138 MDMin: 140 12:18:45 -3808.131043 0.0137 MDMin: 141 12:18:46 -3808.131018 0.0135 MDMin: 142 12:18:47 -3808.131003 0.0134 MDMin: 143 12:18:47 -3808.130994 0.0134 MDMin: 144 12:18:48 -3808.130976 0.0132 MDMin: 145 12:18:48 -3808.130950 0.0131 MDMin: 146 12:18:49 -3808.130932 0.0130 MDMin: 147 12:18:49 -3808.130925 0.0129 MDMin: 148 12:18:50 -3808.130911 0.0128 MDMin: 149 12:18:50 -3808.130889 0.0126 MDMin: 150 12:18:51 -3808.130872 0.0125 MDMin: 151 12:18:51 -3808.130865 0.0125 MDMin: 152 12:18:52 -3808.130855 0.0124 MDMin: 153 12:18:52 -3808.130839 0.0123 MDMin: 154 12:18:53 -3808.130825 0.0121 MDMin: 155 12:18:54 -3808.130818 0.0121 MDMin: 156 12:18:54 -3808.130811 0.0120 MDMin: 157 12:18:55 -3808.130798 0.0119 MDMin: 158 12:18:55 -3808.130785 0.0118 MDMin: 159 12:18:56 -3808.130779 0.0117 MDMin: 160 12:18:57 -3808.130773 0.0117 MDMin: 161 12:18:57 -3808.130763 0.0116 MDMin: 162 12:18:58 -3808.130750 0.0115 MDMin: 163 12:18:58 -3808.130743 0.0114 MDMin: 164 12:18:59 -3808.130739 0.0114 MDMin: 165 12:19:00 -3808.130731 0.0113 MDMin: 166 12:19:00 -3808.130718 0.0112 MDMin: 167 12:19:01 -3808.130709 0.0111 MDMin: 168 12:19:01 -3808.130705 0.0110 MDMin: 169 12:19:02 -3808.130700 0.0110 MDMin: 170 12:19:03 -3808.130637 0.1080 MDMin: 171 12:19:03 -3808.130596 0.1046 MDMin: 172 12:19:04 -3808.130505 0.1072 MDMin: 173 12:19:05 -3808.130392 0.1326 MDMin: 174 12:19:05 -3808.130335 0.1441 MDMin: 175 12:19:06 -3808.130313 0.1482 MDMin: 176 12:19:06 -3808.130257 0.1533 MDMin: 177 12:19:07 -3808.130169 0.1435 MDMin: 178 12:19:07 -3808.130082 0.1099 MDMin: 179 12:19:08 -3808.130060 0.1006 MDMin: 180 12:19:09 -3808.130044 0.0942 MDMin: 181 12:19:09 -3808.129997 0.0739 MDMin: 182 12:19:10 -3808.129921 0.0427 MDMin: 183 12:19:10 -3808.129843 0.0216 MDMin: 184 12:19:11 -3808.129826 0.0207 MDMin: 185 12:19:12 -3808.129814 0.0206 MDMin: 186 12:19:12 -3808.129779 0.0203 MDMin: 187 12:19:13 -3808.129726 0.0199 MDMin: 188 12:19:13 -3808.129677 0.0194 MDMin: 189 12:19:14 -3808.129664 0.0193 MDMin: 190 12:19:14 -3808.129654 0.0192 MDMin: 191 12:19:15 -3808.129627 0.0190 MDMin: 192 12:19:15 -3808.129586 0.0186 MDMin: 193 12:19:16 -3808.129542 0.0181 MDMin: 194 12:19:17 -3808.129530 0.0180 MDMin: 195 12:19:17 -3808.129523 0.0179 MDMin: 196 12:19:18 -3808.129503 0.0177 MDMin: 197 12:19:18 -3808.129474 0.0173 MDMin: 198 12:19:19 -3808.129450 0.0170 MDMin: 199 12:19:19 -3808.129444 0.0169 MDMin: 200 12:19:20 -3808.129432 0.0167 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3808.198914 Iterations: 15 Function evaluations: 30 Formation Energy: 3.2021177915976295 Migration Energy: 1.7890580586531541 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 12:19:24 -6054.958288 1.4551 MDMin: 1 12:19:25 -6055.159271 0.9350 MDMin: 2 12:19:26 -6055.315490 0.2634 MDMin: 3 12:19:26 -6055.330825 0.1740 MDMin: 4 12:19:27 -6055.341709 0.1750 MDMin: 5 12:19:28 -6055.346507 0.2126 MDMin: 6 12:19:29 -6055.348206 0.1687 MDMin: 7 12:19:30 -6055.349372 0.1499 MDMin: 8 12:19:30 -6055.350303 0.0728 MDMin: 9 12:19:31 -6055.351094 0.0750 MDMin: 10 12:19:32 -6055.351808 0.0595 MDMin: 11 12:19:33 -6055.352432 0.0663 MDMin: 12 12:19:34 -6055.352955 0.0741 MDMin: 13 12:19:34 -6055.353417 0.0834 MDMin: 14 12:19:35 -6055.353845 0.0948 MDMin: 15 12:19:36 -6055.354220 0.1080 MDMin: 16 12:19:37 -6055.354535 0.1223 MDMin: 17 12:19:38 -6055.354818 0.1384 MDMin: 18 12:19:38 -6055.355082 0.1571 MDMin: 19 12:19:39 -6055.355314 0.1769 MDMin: 20 12:19:40 -6055.355512 0.1955 MDMin: 21 12:19:41 -6055.355692 0.2120 MDMin: 22 12:19:42 -6055.355860 0.2251 MDMin: 23 12:19:42 -6055.356008 0.2325 MDMin: 24 12:19:43 -6055.356135 0.2335 MDMin: 25 12:19:44 -6055.356250 0.2271 MDMin: 26 12:19:45 -6055.356357 0.2222 MDMin: 27 12:19:45 -6055.356453 0.2177 MDMin: 28 12:19:46 -6055.356535 0.2133 MDMin: 29 12:19:47 -6055.356611 0.2031 MDMin: 30 12:19:48 -6055.356681 0.1867 MDMin: 31 12:19:48 -6055.356742 0.1672 MDMin: 32 12:19:49 -6055.356794 0.1466 MDMin: 33 12:19:50 -6055.356842 0.1247 MDMin: 34 12:19:51 -6055.356888 0.1032 MDMin: 35 12:19:51 -6055.356926 0.0855 MDMin: 36 12:19:52 -6055.356959 0.0709 MDMin: 37 12:19:53 -6055.356991 0.0576 MDMin: 38 12:19:54 -6055.357019 0.0461 MDMin: 39 12:19:55 -6055.357043 0.0372 MDMin: 40 12:19:56 -6055.357063 0.0303 MDMin: 41 12:19:57 -6055.357082 0.0240 MDMin: 42 12:19:57 -6055.357098 0.0188 MDMin: 43 12:19:58 -6055.357111 0.0169 MDMin: 44 12:19:59 -6055.357122 0.0171 MDMin: 45 12:20:00 -6055.357132 0.0173 MDMin: 46 12:20:00 -6055.357140 0.0175 MDMin: 47 12:20:01 -6055.357146 0.0176 MDMin: 48 12:20:02 -6055.357150 0.0176 MDMin: 49 12:20:03 -6055.357154 0.0177 MDMin: 50 12:20:04 -6055.357156 0.0177 MDMin: 51 12:20:05 -6055.357157 0.0177 MDMin: 52 12:20:05 -6055.357156 0.0177 MDMin: 53 12:20:06 -6055.357155 0.0177 MDMin: 54 12:20:07 -6055.357152 0.0177 MDMin: 55 12:20:08 -6055.357150 0.0176 MDMin: 56 12:20:09 -6055.357146 0.0176 MDMin: 57 12:20:09 -6055.357141 0.0175 MDMin: 58 12:20:10 -6055.357135 0.0175 MDMin: 59 12:20:11 -6055.357130 0.0174 MDMin: 60 12:20:12 -6055.357120 0.1792 MDMin: 61 12:20:13 -6055.356911 0.1677 MDMin: 62 12:20:13 -6055.356496 0.1411 MDMin: 63 12:20:14 -6055.356078 0.1128 MDMin: 64 12:20:15 -6055.355950 0.1032 MDMin: 65 12:20:16 -6055.355836 0.0950 MDMin: 66 12:20:17 -6055.355533 0.0729 MDMin: 67 12:20:17 -6055.355046 0.0419 MDMin: 68 12:20:18 -6055.354628 0.0487 MDMin: 69 12:20:19 -6055.354512 0.0524 MDMin: 70 12:20:20 -6055.354430 0.0552 MDMin: 71 12:20:21 -6055.354188 0.0642 MDMin: 72 12:20:21 -6055.353824 0.0809 MDMin: 73 12:20:22 -6055.353394 0.1076 MDMin: 74 12:20:23 -6055.353034 0.1392 MDMin: 75 12:20:24 -6055.352915 0.1519 MDMin: 76 12:20:25 -6055.352853 0.1587 MDMin: 77 12:20:25 -6055.352666 0.1763 MDMin: 78 12:20:26 -6055.352386 0.1929 MDMin: 79 12:20:27 -6055.352066 0.1886 MDMin: 80 12:20:28 -6055.351920 0.1895 MDMin: 81 12:20:29 -6055.351870 0.1892 MDMin: 82 12:20:29 -6055.351709 0.1856 MDMin: 83 12:20:30 -6055.351498 0.1619 MDMin: 84 12:20:31 -6055.351373 0.1399 MDMin: 85 12:20:32 -6055.351325 0.1307 MDMin: 86 12:20:33 -6055.351192 0.1030 MDMin: 87 12:20:34 -6055.350998 0.0660 MDMin: 88 12:20:35 -6055.350868 0.0489 MDMin: 89 12:20:35 -6055.350827 0.0442 MDMin: 90 12:20:36 -6055.350720 0.0336 MDMin: 91 12:20:37 -6055.350562 0.0211 MDMin: 92 12:20:38 -6055.350461 0.0284 MDMin: 93 12:20:38 -6055.350427 0.0182 MDMin: 94 12:20:39 -6055.350331 0.0179 MDMin: 95 12:20:40 -6055.350180 0.0175 MDMin: 96 12:20:41 -6055.350041 0.0317 MDMin: 97 12:20:42 -6055.350006 0.0177 MDMin: 98 12:20:42 -6055.349966 0.0178 MDMin: 99 12:20:43 -6055.349883 0.0179 MDMin: 100 12:20:44 -6055.349785 0.0180 MDMin: 101 12:20:45 -6055.349744 0.0180 MDMin: 102 12:20:45 -6055.349720 0.0181 MDMin: 103 12:20:46 -6055.349649 0.0180 MDMin: 104 12:20:47 -6055.349531 0.0180 MDMin: 105 12:20:48 -6055.349400 0.0178 MDMin: 106 12:20:49 -6055.349371 0.0177 MDMin: 107 12:20:49 -6055.349352 0.0177 MDMin: 108 12:20:50 -6055.349294 0.0175 MDMin: 109 12:20:51 -6055.349199 0.0173 MDMin: 110 12:20:52 -6055.349094 0.0170 MDMin: 111 12:20:53 -6055.349071 0.0169 MDMin: 112 12:20:53 -6055.349056 0.0169 MDMin: 113 12:20:54 -6055.349009 0.0167 MDMin: 114 12:20:55 -6055.348931 0.0164 MDMin: 115 12:20:56 -6055.348846 0.0161 MDMin: 116 12:20:57 -6055.348825 0.0160 MDMin: 117 12:20:57 -6055.348812 0.0159 MDMin: 118 12:20:58 -6055.348774 0.0158 MDMin: 119 12:20:59 -6055.348713 0.0155 MDMin: 120 12:21:00 -6055.348649 0.0152 MDMin: 121 12:21:01 -6055.348631 0.0151 MDMin: 122 12:21:01 -6055.348621 0.0151 MDMin: 123 12:21:02 -6055.348589 0.0149 MDMin: 124 12:21:03 -6055.348541 0.0147 MDMin: 125 12:21:03 -6055.348487 0.0144 MDMin: 126 12:21:04 -6055.348471 0.0143 MDMin: 127 12:21:05 -6055.348463 0.0143 MDMin: 128 12:21:06 -6055.348437 0.0141 MDMin: 129 12:21:07 -6055.348398 0.0139 MDMin: 130 12:21:07 -6055.348362 0.0137 MDMin: 131 12:21:08 -6055.348351 0.0136 MDMin: 132 12:21:09 -6055.348344 0.0136 MDMin: 133 12:21:10 -6055.348323 0.0135 MDMin: 134 12:21:11 -6055.348290 0.0133 MDMin: 135 12:21:11 -6055.348253 0.0130 MDMin: 136 12:21:12 -6055.348239 0.0129 MDMin: 137 12:21:13 -6055.348234 0.0129 MDMin: 138 12:21:14 -6055.348215 0.0127 MDMin: 139 12:21:15 -6055.348194 0.0126 MDMin: 140 12:21:15 -6055.348182 0.0125 MDMin: 141 12:21:16 -6055.348176 0.0125 MDMin: 142 12:21:17 -6055.348162 0.0123 MDMin: 143 12:21:18 -6055.348140 0.0122 MDMin: 144 12:21:19 -6055.348118 0.0120 MDMin: 145 12:21:19 -6055.348111 0.0119 MDMin: 146 12:21:20 -6055.348107 0.0119 MDMin: 147 12:21:21 -6055.348095 0.0118 MDMin: 148 12:21:22 -6055.348078 0.0116 MDMin: 149 12:21:22 -6055.348063 0.0115 MDMin: 150 12:21:23 -6055.348059 0.0114 MDMin: 151 12:21:24 -6055.348054 0.0114 MDMin: 152 12:21:25 -6055.348044 0.0113 MDMin: 153 12:21:25 -6055.348033 0.0112 MDMin: 154 12:21:26 -6055.348027 0.0111 MDMin: 155 12:21:27 -6055.348024 0.0111 MDMin: 156 12:21:28 -6055.347977 0.1061 MDMin: 157 12:21:28 -6055.347934 0.1024 MDMin: 158 12:21:29 -6055.347840 0.1047 MDMin: 159 12:21:30 -6055.347710 0.1328 MDMin: 160 12:21:31 -6055.347574 0.1464 MDMin: 161 12:21:31 -6055.347514 0.1480 MDMin: 162 12:21:32 -6055.347497 0.1447 MDMin: 163 12:21:33 -6055.347436 0.1261 MDMin: 164 12:21:34 -6055.347365 0.0941 MDMin: 165 12:21:35 -6055.347340 0.0837 MDMin: 166 12:21:35 -6055.347325 0.0779 MDMin: 167 12:21:36 -6055.347280 0.0601 MDMin: 168 12:21:37 -6055.347216 0.0377 MDMin: 169 12:21:37 -6055.347183 0.0298 MDMin: 170 12:21:38 -6055.347170 0.0273 MDMin: 171 12:21:39 -6055.347133 0.0205 MDMin: 172 12:21:40 -6055.347094 0.0202 MDMin: 173 12:21:40 -6055.347074 0.0200 MDMin: 174 12:21:41 -6055.347058 0.0199 MDMin: 175 12:21:42 -6055.347031 0.0197 MDMin: 176 12:21:42 -6055.347000 0.0194 MDMin: 177 12:21:43 -6055.346983 0.0192 MDMin: 178 12:21:44 -6055.346970 0.0191 MDMin: 179 12:21:45 -6055.346947 0.0189 MDMin: 180 12:21:46 -6055.346920 0.0186 MDMin: 181 12:21:46 -6055.346904 0.0184 MDMin: 182 12:21:47 -6055.346894 0.0183 MDMin: 183 12:21:48 -6055.346875 0.0181 MDMin: 184 12:21:49 -6055.346848 0.0178 MDMin: 185 12:21:49 -6055.346832 0.0177 MDMin: 186 12:21:50 -6055.346826 0.0176 MDMin: 187 12:21:51 -6055.346808 0.0174 MDMin: 188 12:21:52 -6055.346781 0.0170 MDMin: 189 12:21:52 -6055.346756 0.0167 MDMin: 190 12:21:53 -6055.346749 0.0166 MDMin: 191 12:21:54 -6055.346743 0.0165 MDMin: 192 12:21:55 -6055.346729 0.0163 MDMin: 193 12:21:55 -6055.346708 0.0159 MDMin: 194 12:21:56 -6055.346693 0.0157 MDMin: 195 12:21:57 -6055.346689 0.0156 MDMin: 196 12:21:58 -6055.346673 0.1925 MDMin: 197 12:21:59 -6055.346657 0.1669 MDMin: 198 12:22:00 -6055.346622 0.1117 MDMin: 199 12:22:00 -6055.346567 0.0468 MDMin: 200 12:22:01 -6055.346518 0.0234 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 6055.415367 Iterations: 15 Function evaluations: 30 Formation Energy: 3.2012160106260126 Migration Energy: 1.789939919979588 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 1.7885461010532708, 3.2038671131817864] [6, 1.7890580586531541, 3.2021177915976295] [7, 1.789939919979588, 3.2012160106260126] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.7885461010532708, 1.7890580586531541] Fitting Results: (array([ 1.7897613 , -0.15189951]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.7890580586531541, 1.789939919979588] Fitting Results: (array([ 1.79143978, -0.51445151]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.7885461010532708, 1.7890580586531541, 1.789939919979588] Fitting Results: (array([ 1.79051376, -0.2571353 ]), array([1.09274131e-07]), 2, array([1.73207406, 0.00365829])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [3.2038671131817864, 3.2021177915976295] Fitting Results: (array([3.19971488, 0.51902948]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [3.2021177915976295, 3.2012160106260126] Fitting Results: (array([3.19968227, 0.52607204]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [3.2038671131817864, 3.2021177915976295, 3.2012160106260126] Fitting Results: (array([3.19970026, 0.52107368]), array([4.1232274e-11]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [1.791439778613522, 0.0009260223186930983] Vacancy Formation Energy: [3.199682272910507, 1.7987939433528055e-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" 1.791439778613522 "source-unit" "eV" "source-std-uncert-value" 0.0009260223186930983 } "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" [ "bcc" ] } "host-a" { "source-value" 3.190829664468765 "source-unit" "angstrom" } "host-b" { "source-value" 3.190829664468765 "source-unit" "angstrom" } "host-c" { "source-value" 3.190829664468765 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "W" ] } } { "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" 3.199682272910507 "source-unit" "eV" "source-std-uncert-value" 1.7987939433528055e-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" [ "bcc" ] } "host-a" { "source-value" 3.190829664468765 "source-unit" "angstrom" } "host-b" { "source-value" 3.190829664468765 "source-unit" "angstrom" } "host-c" { "source-value" 3.190829664468765 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "W" ] } "reservoir-cohesive-potential-energy" { "source-value" -17.694617584339294 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.190829664468765 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.190829664468765 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.190829664468765 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "W" ] } } ]