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_PtNi__MO_020840179467_002 fcc [3.521391808986664] 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 12:16:42 -1131.900818 2.8089 MDMin: 1 12:16:42 -1132.393705 1.3932 MDMin: 2 12:16:43 -1132.609193 0.6462 MDMin: 3 12:16:44 -1132.669019 0.3073 MDMin: 4 12:16:45 -1132.706831 0.3046 MDMin: 5 12:16:46 -1132.724484 0.1577 MDMin: 6 12:16:47 -1132.739227 0.1153 MDMin: 7 12:16:49 -1132.752511 0.0720 MDMin: 8 12:16:50 -1132.759238 0.1844 MDMin: 9 12:16:51 -1132.760744 0.0499 MDMin: 10 12:16:52 -1132.762486 0.0675 MDMin: 11 12:16:53 -1132.763302 0.0273 MDMin: 12 12:16:54 -1132.764235 0.0241 MDMin: 13 12:16:55 -1132.765178 0.0356 MDMin: 14 12:16:56 -1132.765659 0.0474 MDMin: 15 12:16:57 -1132.765824 0.0169 MDMin: 16 12:16:58 -1132.766163 0.0142 MDMin: 17 12:16:59 -1132.766500 0.0224 MDMin: 18 12:17:00 -1132.766662 0.0220 MDMin: 19 12:17:01 -1132.766714 0.0088 MDMin: 20 12:17:02 -1132.766847 0.0076 MDMin: 21 12:17:04 -1132.766995 0.0096 MDMin: 22 12:17:05 -1132.767087 0.0163 MDMin: 23 12:17:06 -1132.767111 0.0053 MDMin: 24 12:17:07 -1132.767169 0.0058 MDMin: 25 12:17:09 -1132.767220 0.0081 MDMin: 26 12:17:11 -1132.767243 0.0056 MDMin: 27 12:17:12 -1132.767257 0.0045 MDMin: 28 12:17:14 -1132.767276 0.0032 MDMin: 29 12:17:15 -1132.767305 0.0039 MDMin: 30 12:17:16 -1132.767321 0.0054 MDMin: 31 12:17:18 -1132.767325 0.0022 MDMin: 32 12:17:19 -1132.767336 0.0031 MDMin: 33 12:17:21 -1132.767345 0.0029 MDMin: 34 12:17:22 -1132.767353 0.0026 MDMin: 35 12:17:23 -1132.767357 0.0018 MDMin: 36 12:17:25 -1132.767363 0.0026 MDMin: 37 12:17:26 -1132.767369 0.0021 MDMin: 38 12:17:27 -1132.767375 0.0021 MDMin: 39 12:17:28 -1132.767378 0.0015 MDMin: 40 12:17:30 -1132.767381 0.0023 MDMin: 41 12:17:32 -1132.767386 0.0018 MDMin: 42 12:17:33 -1132.767391 0.0020 MDMin: 43 12:17:35 -1132.767393 0.0015 MDMin: 44 12:17:36 -1132.767395 0.0019 MDMin: 45 12:17:37 -1132.767398 0.0017 MDMin: 46 12:17:38 -1132.767401 0.0021 MDMin: 47 12:17:39 -1132.767404 0.0015 MDMin: 48 12:17:41 -1132.767406 0.0018 MDMin: 49 12:17:42 -1132.767409 0.0014 MDMin: 50 12:17:43 -1132.767410 0.0016 MDMin: 51 12:17:44 -1132.767412 0.0014 MDMin: 52 12:17:46 -1132.767414 0.0015 MDMin: 53 12:17:46 -1132.767415 0.0014 MDMin: 54 12:17:48 -1132.767417 0.0015 MDMin: 55 12:17:50 -1132.767418 0.0014 MDMin: 56 12:17:51 -1132.767420 0.0012 MDMin: 57 12:17:51 -1132.767422 0.0017 MDMin: 58 12:17:52 -1132.767424 0.0015 MDMin: 59 12:17:54 -1132.767426 0.0016 MDMin: 60 12:17:54 -1132.767427 0.0014 MDMin: 61 12:17:55 -1132.767429 0.0011 MDMin: 62 12:17:56 -1132.767431 0.0019 MDMin: 63 12:17:58 -1132.767432 0.0017 MDMin: 64 12:17:59 -1132.767435 0.0012 MDMin: 65 12:18:00 -1132.767435 0.0011 MDMin: 66 12:18:00 -1132.767437 0.0015 MDMin: 67 12:18:03 -1132.767437 0.0014 MDMin: 68 12:18:04 -1132.767439 0.0013 MDMin: 69 12:18:05 -1132.767439 0.0012 MDMin: 70 12:18:06 -1132.767441 0.0014 MDMin: 71 12:18:07 -1132.767441 0.0010 MDMin: 72 12:18:08 -1132.767442 0.0014 MDMin: 73 12:18:09 -1132.767443 0.0011 MDMin: 74 12:18:10 -1132.767443 0.0010 MDMin: 75 12:18:12 -1132.767444 0.0016 MDMin: 76 12:18:13 -1132.767445 0.0014 MDMin: 77 12:18:14 -1132.767446 0.0012 MDMin: 78 12:18:16 -1132.767447 0.0012 MDMin: 79 12:18:18 -1132.767448 0.0014 MDMin: 80 12:18:18 -1132.767449 0.0010 MDMin: 81 12:18:19 -1132.767449 0.0014 MDMin: 82 12:18:21 -1132.767450 0.0011 MDMin: 83 12:18:22 -1132.767450 0.0010 MDMin: 84 12:18:23 -1132.767451 0.0016 MDMin: 85 12:18:25 -1132.767452 0.0014 MDMin: 86 12:18:26 -1132.767453 0.0012 MDMin: 87 12:18:27 -1132.767453 0.0012 MDMin: 88 12:18:29 -1132.767455 0.0014 MDMin: 89 12:18:30 -1132.767455 0.0010 Optimization terminated successfully. Current function value: 1132.763645 Iterations: 15 Function evaluations: 30 Formation Energy: 1.1606715577922841 Migration Energy: 0.8256833206844476 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:18:38 -2217.699197 2.8176 MDMin: 1 12:18:39 -2218.194674 1.3945 MDMin: 2 12:18:40 -2218.409929 0.6510 MDMin: 3 12:18:41 -2218.470351 0.3079 MDMin: 4 12:18:42 -2218.508375 0.3071 MDMin: 5 12:18:44 -2218.526313 0.1579 MDMin: 6 12:18:45 -2218.541503 0.1161 MDMin: 7 12:18:47 -2218.555437 0.0744 MDMin: 8 12:18:48 -2218.563214 0.1817 MDMin: 9 12:18:51 -2218.564777 0.0427 MDMin: 10 12:18:52 -2218.567034 0.0515 MDMin: 11 12:18:53 -2218.568662 0.0455 MDMin: 12 12:18:54 -2218.569629 0.0340 MDMin: 13 12:18:55 -2218.570512 0.0266 MDMin: 14 12:18:57 -2218.571341 0.0377 MDMin: 15 12:18:58 -2218.571976 0.0502 MDMin: 16 12:18:59 -2218.572359 0.0283 MDMin: 17 12:19:01 -2218.572754 0.0267 MDMin: 18 12:19:02 -2218.573133 0.0327 MDMin: 19 12:19:04 -2218.573435 0.0346 MDMin: 20 12:19:05 -2218.573633 0.0187 MDMin: 21 12:19:07 -2218.573862 0.0170 MDMin: 22 12:19:08 -2218.574102 0.0222 MDMin: 23 12:19:09 -2218.574280 0.0231 MDMin: 24 12:19:10 -2218.574395 0.0116 MDMin: 25 12:19:12 -2218.574536 0.0117 MDMin: 26 12:19:14 -2218.574684 0.0132 MDMin: 27 12:19:15 -2218.574806 0.0159 MDMin: 28 12:19:17 -2218.574871 0.0075 MDMin: 29 12:19:18 -2218.574960 0.0082 MDMin: 30 12:19:20 -2218.575063 0.0082 MDMin: 31 12:19:21 -2218.575141 0.0129 MDMin: 32 12:19:22 -2218.575175 0.0054 MDMin: 33 12:19:23 -2218.575232 0.0055 MDMin: 34 12:19:24 -2218.575296 0.0048 MDMin: 35 12:19:25 -2218.575360 0.0104 MDMin: 36 12:19:26 -2218.575379 0.0037 MDMin: 37 12:19:27 -2218.575410 0.0038 MDMin: 38 12:19:29 -2218.575447 0.0032 MDMin: 39 12:19:30 -2218.575491 0.0065 MDMin: 40 12:19:31 -2218.575504 0.0026 MDMin: 41 12:19:33 -2218.575514 0.0031 MDMin: 42 12:19:34 -2218.575531 0.0024 MDMin: 43 12:19:36 -2218.575557 0.0030 MDMin: 44 12:19:37 -2218.575572 0.0046 MDMin: 45 12:19:40 -2218.575579 0.0021 MDMin: 46 12:19:41 -2218.575592 0.0018 MDMin: 47 12:19:42 -2218.575605 0.0027 MDMin: 48 12:19:43 -2218.575617 0.0033 MDMin: 49 12:19:44 -2218.575622 0.0019 MDMin: 50 12:19:45 -2218.575628 0.0021 MDMin: 51 12:19:47 -2218.575636 0.0020 MDMin: 52 12:19:48 -2218.575646 0.0033 MDMin: 53 12:19:49 -2218.575653 0.0024 MDMin: 54 12:19:51 -2218.575654 0.0018 MDMin: 55 12:19:52 -2218.575657 0.0018 MDMin: 56 12:19:54 -2218.575661 0.0016 MDMin: 57 12:19:55 -2218.575663 0.0016 MDMin: 58 12:19:57 -2218.575666 0.0016 MDMin: 59 12:19:59 -2218.575668 0.0016 MDMin: 60 12:20:00 -2218.575671 0.0016 MDMin: 61 12:20:01 -2218.575674 0.0015 MDMin: 62 12:20:02 -2218.575675 0.0015 MDMin: 63 12:20:04 -2218.575678 0.0015 MDMin: 64 12:20:05 -2218.575680 0.0015 MDMin: 65 12:20:06 -2218.575682 0.0015 MDMin: 66 12:20:06 -2218.575683 0.0015 MDMin: 67 12:20:08 -2218.575686 0.0013 MDMin: 68 12:20:10 -2218.575687 0.0018 MDMin: 69 12:20:11 -2218.575689 0.0014 MDMin: 70 12:20:13 -2218.575690 0.0015 MDMin: 71 12:20:14 -2218.575692 0.0013 MDMin: 72 12:20:16 -2218.575693 0.0016 MDMin: 73 12:20:17 -2218.575695 0.0013 MDMin: 74 12:20:18 -2218.575696 0.0011 MDMin: 75 12:20:19 -2218.575697 0.0017 MDMin: 76 12:20:20 -2218.575699 0.0014 MDMin: 77 12:20:21 -2218.575700 0.0019 MDMin: 78 12:20:22 -2218.575701 0.0013 MDMin: 79 12:20:23 -2218.575702 0.0015 MDMin: 80 12:20:24 -2218.575703 0.0012 MDMin: 81 12:20:25 -2218.575704 0.0011 MDMin: 82 12:20:26 -2218.575705 0.0017 MDMin: 83 12:20:28 -2218.575707 0.0014 MDMin: 84 12:20:29 -2218.575708 0.0015 MDMin: 85 12:20:30 -2218.575709 0.0013 MDMin: 86 12:20:32 -2218.575710 0.0010 MDMin: 87 12:20:32 -2218.575711 0.0019 MDMin: 88 12:20:33 -2218.575712 0.0016 MDMin: 89 12:20:34 -2218.575714 0.0013 MDMin: 90 12:20:36 -2218.575715 0.0012 MDMin: 91 12:20:36 -2218.575715 0.0015 MDMin: 92 12:20:38 -2218.575716 0.0014 MDMin: 93 12:20:39 -2218.575717 0.0013 MDMin: 94 12:20:40 -2218.575718 0.0012 MDMin: 95 12:20:41 -2218.575719 0.0014 MDMin: 96 12:20:42 -2218.575719 0.0011 MDMin: 97 12:20:43 -2218.575719 0.0014 MDMin: 98 12:20:45 -2218.575720 0.0011 MDMin: 99 12:20:46 -2218.575720 0.0013 MDMin: 100 12:20:47 -2218.575721 0.0012 MDMin: 101 12:20:48 -2218.575721 0.0011 MDMin: 102 12:20:49 -2218.575722 0.0015 MDMin: 103 12:20:50 -2218.575722 0.0014 MDMin: 104 12:20:52 -2218.575723 0.0013 MDMin: 105 12:20:53 -2218.575724 0.0012 MDMin: 106 12:20:54 -2218.575725 0.0014 MDMin: 107 12:20:55 -2218.575725 0.0010 MDMin: 108 12:20:57 -2218.575725 0.0014 MDMin: 109 12:20:58 -2218.575726 0.0011 MDMin: 110 12:20:59 -2218.575726 0.0010 MDMin: 111 12:21:01 -2218.575726 0.0016 MDMin: 112 12:21:02 -2218.575727 0.0014 MDMin: 113 12:21:03 -2218.575728 0.0012 MDMin: 114 12:21:04 -2218.575728 0.0012 MDMin: 115 12:21:06 -2218.575729 0.0014 MDMin: 116 12:21:07 -2218.575730 0.0013 MDMin: 117 12:21:08 -2218.575730 0.0013 MDMin: 118 12:21:09 -2218.575731 0.0012 MDMin: 119 12:21:10 -2218.575732 0.0010 Optimization terminated successfully. Current function value: 2218.571935 Iterations: 15 Function evaluations: 30 Formation Energy: 1.1587857628360325 Migration Energy: 0.8192795699646922 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:21:16 -3837.498003 2.8222 MDMin: 1 12:21:18 -3837.994861 1.3953 MDMin: 2 12:21:20 -3838.209953 0.6536 MDMin: 3 12:21:21 -3838.270642 0.3081 MDMin: 4 12:21:23 -3838.308670 0.3083 MDMin: 5 12:21:25 -3838.326619 0.1580 MDMin: 6 12:21:26 -3838.341920 0.1165 MDMin: 7 12:21:27 -3838.355992 0.0752 MDMin: 8 12:21:29 -3838.363730 0.1766 MDMin: 9 12:21:30 -3838.365515 0.0427 MDMin: 10 12:21:31 -3838.367909 0.0501 MDMin: 11 12:21:33 -3838.369697 0.0460 MDMin: 12 12:21:34 -3838.370788 0.0353 MDMin: 13 12:21:36 -3838.371746 0.0278 MDMin: 14 12:21:37 -3838.372684 0.0386 MDMin: 15 12:21:38 -3838.373443 0.0534 MDMin: 16 12:21:39 -3838.373915 0.0337 MDMin: 17 12:21:40 -3838.374360 0.0286 MDMin: 18 12:21:41 -3838.374825 0.0333 MDMin: 19 12:21:42 -3838.375222 0.0384 MDMin: 20 12:21:43 -3838.375493 0.0233 MDMin: 21 12:21:44 -3838.375763 0.0189 MDMin: 22 12:21:45 -3838.376066 0.0224 MDMin: 23 12:21:47 -3838.376338 0.0243 MDMin: 24 12:21:48 -3838.376521 0.0157 MDMin: 25 12:21:50 -3838.376698 0.0142 MDMin: 26 12:21:51 -3838.376921 0.0145 MDMin: 27 12:21:52 -3838.377112 0.0185 MDMin: 28 12:21:53 -3838.377236 0.0113 MDMin: 29 12:21:54 -3838.377363 0.0110 MDMin: 30 12:21:54 -3838.377511 0.0098 MDMin: 31 12:21:55 -3838.377649 0.0147 MDMin: 32 12:21:56 -3838.377744 0.0086 MDMin: 33 12:21:57 -3838.377827 0.0084 MDMin: 34 12:21:58 -3838.377923 0.0072 MDMin: 35 12:22:00 -3838.378033 0.0112 MDMin: 36 12:22:01 -3838.378103 0.0070 MDMin: 37 12:22:02 -3838.378152 0.0064 MDMin: 38 12:22:03 -3838.378223 0.0057 MDMin: 39 12:22:04 -3838.378298 0.0082 MDMin: 40 12:22:06 -3838.378358 0.0064 MDMin: 41 12:22:06 -3838.378391 0.0048 MDMin: 42 12:22:08 -3838.378437 0.0045 MDMin: 43 12:22:09 -3838.378495 0.0057 MDMin: 44 12:22:10 -3838.378548 0.0062 MDMin: 45 12:22:10 -3838.378568 0.0037 MDMin: 46 12:22:11 -3838.378596 0.0035 MDMin: 47 12:22:13 -3838.378640 0.0041 MDMin: 48 12:22:14 -3838.378676 0.0049 MDMin: 49 12:22:15 -3838.378693 0.0033 MDMin: 50 12:22:16 -3838.378711 0.0027 MDMin: 51 12:22:17 -3838.378735 0.0030 MDMin: 52 12:22:18 -3838.378762 0.0032 MDMin: 53 12:22:19 -3838.378779 0.0036 MDMin: 54 12:22:21 -3838.378787 0.0023 MDMin: 55 12:22:22 -3838.378801 0.0021 MDMin: 56 12:22:23 -3838.378824 0.0029 MDMin: 57 12:22:24 -3838.378844 0.0060 MDMin: 58 12:22:25 -3838.378857 0.0023 MDMin: 59 12:22:26 -3838.378862 0.0018 MDMin: 60 12:22:27 -3838.378871 0.0021 MDMin: 61 12:22:28 -3838.378883 0.0019 MDMin: 62 12:22:28 -3838.378894 0.0025 MDMin: 63 12:22:29 -3838.378898 0.0016 MDMin: 64 12:22:30 -3838.378903 0.0019 MDMin: 65 12:22:32 -3838.378913 0.0023 MDMin: 66 12:22:33 -3838.378922 0.0040 MDMin: 67 12:22:34 -3838.378928 0.0017 MDMin: 68 12:22:35 -3838.378930 0.0016 MDMin: 69 12:22:36 -3838.378935 0.0017 MDMin: 70 12:22:38 -3838.378941 0.0035 MDMin: 71 12:22:38 -3838.378946 0.0087 MDMin: 72 12:22:39 -3838.378949 0.0022 MDMin: 73 12:22:40 -3838.378952 0.0025 MDMin: 74 12:22:41 -3838.378956 0.0050 MDMin: 75 12:22:42 -3838.378959 0.0073 MDMin: 76 12:22:43 -3838.378961 0.0031 MDMin: 77 12:22:44 -3838.378963 0.0025 MDMin: 78 12:22:45 -3838.378965 0.0038 MDMin: 79 12:22:45 -3838.378968 0.0057 MDMin: 80 12:22:46 -3838.378970 0.0036 MDMin: 81 12:22:47 -3838.378971 0.0024 MDMin: 82 12:22:48 -3838.378973 0.0031 MDMin: 83 12:22:49 -3838.378975 0.0045 MDMin: 84 12:22:50 -3838.378977 0.0038 MDMin: 85 12:22:51 -3838.378978 0.0032 MDMin: 86 12:22:51 -3838.378980 0.0029 MDMin: 87 12:22:53 -3838.378981 0.0030 MDMin: 88 12:22:54 -3838.378983 0.0031 MDMin: 89 12:22:55 -3838.378984 0.0028 MDMin: 90 12:22:56 -3838.378985 0.0036 MDMin: 91 12:22:57 -3838.378987 0.0029 MDMin: 92 12:22:58 -3838.378988 0.0020 MDMin: 93 12:22:59 -3838.378989 0.0020 MDMin: 94 12:23:00 -3838.378991 0.0025 MDMin: 95 12:23:01 -3838.378992 0.0024 MDMin: 96 12:23:02 -3838.378993 0.0020 MDMin: 97 12:23:03 -3838.378994 0.0017 MDMin: 98 12:23:03 -3838.378995 0.0018 MDMin: 99 12:23:04 -3838.378996 0.0032 MDMin: 100 12:23:05 -3838.378997 0.0022 MDMin: 101 12:23:06 -3838.378998 0.0024 MDMin: 102 12:23:07 -3838.378999 0.0014 MDMin: 103 12:23:08 -3838.379000 0.0020 MDMin: 104 12:23:08 -3838.379001 0.0017 MDMin: 105 12:23:09 -3838.379002 0.0014 MDMin: 106 12:23:10 -3838.379003 0.0012 MDMin: 107 12:23:11 -3838.379004 0.0014 MDMin: 108 12:23:12 -3838.379004 0.0013 MDMin: 109 12:23:13 -3838.379005 0.0011 MDMin: 110 12:23:13 -3838.379006 0.0017 MDMin: 111 12:23:14 -3838.379007 0.0014 MDMin: 112 12:23:15 -3838.379008 0.0024 MDMin: 113 12:23:15 -3838.379009 0.0013 MDMin: 114 12:23:16 -3838.379010 0.0015 MDMin: 115 12:23:17 -3838.379010 0.0012 MDMin: 116 12:23:18 -3838.379011 0.0014 MDMin: 117 12:23:18 -3838.379011 0.0012 MDMin: 118 12:23:19 -3838.379012 0.0011 MDMin: 119 12:23:20 -3838.379012 0.0017 MDMin: 120 12:23:21 -3838.379013 0.0014 MDMin: 121 12:23:21 -3838.379014 0.0014 MDMin: 122 12:23:22 -3838.379015 0.0013 MDMin: 123 12:23:23 -3838.379016 0.0014 MDMin: 124 12:23:24 -3838.379016 0.0011 MDMin: 125 12:23:25 -3838.379017 0.0014 MDMin: 126 12:23:26 -3838.379017 0.0011 MDMin: 127 12:23:26 -3838.379017 0.0010 MDMin: 128 12:23:26 -3838.379017 0.0016 MDMin: 129 12:23:27 -3838.379018 0.0014 MDMin: 130 12:23:28 -3838.379019 0.0013 MDMin: 131 12:23:28 -3838.379019 0.0012 MDMin: 132 12:23:29 -3838.379020 0.0014 MDMin: 133 12:23:29 -3838.379021 0.0011 MDMin: 134 12:23:30 -3838.379021 0.0014 MDMin: 135 12:23:31 -3838.379021 0.0011 MDMin: 136 12:23:32 -3838.379021 0.0013 MDMin: 137 12:23:32 -3838.379022 0.0012 MDMin: 138 12:23:33 -3838.379022 0.0011 MDMin: 139 12:23:34 -3838.379022 0.0015 MDMin: 140 12:23:34 -3838.379022 0.0014 MDMin: 141 12:23:35 -3838.379023 0.0012 MDMin: 142 12:23:36 -3838.379024 0.0012 MDMin: 143 12:23:36 -3838.379024 0.0014 MDMin: 144 12:23:36 -3838.379024 0.0013 MDMin: 145 12:23:37 -3838.379025 0.0013 MDMin: 146 12:23:37 -3838.379025 0.0012 MDMin: 147 12:23:38 -3838.379026 0.0014 MDMin: 148 12:23:39 -3838.379026 0.0010 MDMin: 149 12:23:39 -3838.379026 0.0014 MDMin: 150 12:23:40 -3838.379026 0.0011 MDMin: 151 12:23:41 -3838.379027 0.0010 MDMin: 152 12:23:41 -3838.379027 0.0016 MDMin: 153 12:23:42 -3838.379027 0.0014 MDMin: 154 12:23:43 -3838.379028 0.0012 MDMin: 155 12:23:43 -3838.379028 0.0012 MDMin: 156 12:23:44 -3838.379028 0.0014 MDMin: 157 12:23:44 -3838.379029 0.0013 MDMin: 158 12:23:45 -3838.379029 0.0013 MDMin: 159 12:23:46 -3838.379029 0.0012 MDMin: 160 12:23:46 -3838.379030 0.0014 MDMin: 161 12:23:46 -3838.379030 0.0010 MDMin: 162 12:23:47 -3838.379030 0.0014 MDMin: 163 12:23:48 -3838.379030 0.0011 MDMin: 164 12:23:48 -3838.379031 0.0010 MDMin: 165 12:23:49 -3838.379030 0.0016 MDMin: 166 12:23:49 -3838.379031 0.0014 MDMin: 167 12:23:50 -3838.379031 0.0012 MDMin: 168 12:23:50 -3838.379032 0.0012 MDMin: 169 12:23:51 -3838.379032 0.0014 MDMin: 170 12:23:51 -3838.379032 0.0013 MDMin: 171 12:23:51 -3838.379032 0.0013 MDMin: 172 12:23:52 -3838.379033 0.0012 MDMin: 173 12:23:52 -3838.379033 0.0014 MDMin: 174 12:23:52 -3838.379033 0.0010 MDMin: 175 12:23:53 -3838.379034 0.0014 MDMin: 176 12:23:53 -3838.379034 0.0011 MDMin: 177 12:23:53 -3838.379034 0.0010 MDMin: 178 12:23:54 -3838.379034 0.0016 MDMin: 179 12:23:54 -3838.379034 0.0014 MDMin: 180 12:23:55 -3838.379035 0.0012 MDMin: 181 12:23:55 -3838.379035 0.0012 MDMin: 182 12:23:55 -3838.379035 0.0014 MDMin: 183 12:23:56 -3838.379035 0.0013 MDMin: 184 12:23:56 -3838.379036 0.0013 MDMin: 185 12:23:56 -3838.379036 0.0012 MDMin: 186 12:23:57 -3838.379036 0.0014 MDMin: 187 12:23:57 -3838.379037 0.0010 MDMin: 188 12:23:57 -3838.379037 0.0014 MDMin: 189 12:23:58 -3838.379037 0.0011 MDMin: 190 12:23:58 -3838.379037 0.0010 MDMin: 191 12:23:59 -3838.379037 0.0016 MDMin: 192 12:23:59 -3838.379037 0.0014 MDMin: 193 12:23:59 -3838.379037 0.0012 MDMin: 194 12:24:00 -3838.379038 0.0011 MDMin: 195 12:24:00 -3838.379038 0.0014 MDMin: 196 12:24:00 -3838.379038 0.0013 MDMin: 197 12:24:01 -3838.379038 0.0013 MDMin: 198 12:24:01 -3838.379039 0.0012 MDMin: 199 12:24:02 -3838.379039 0.0014 MDMin: 200 12:24:02 -3838.379039 0.0010 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3838.375238 Iterations: 15 Function evaluations: 30 Formation Energy: 1.158072078009809 Migration Energy: 0.8166897783212335 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.8256833206844476, 1.1606715577922841] [5, 0.8192795699646922, 1.1587857628360325] [6, 0.8166897783212335, 1.158072078009809] [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: [0.8256833206844476, 0.8192795699646922] Fitting Results: (array([0.81256088, 0.83983616]), 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: [0.8192795699646922, 0.8166897783212335] Fitting Results: (array([0.81313237, 0.76839972]), 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: [0.8256833206844476, 0.8192795699646922, 0.8166897783212335] Fitting Results: (array([0.81281223, 0.82167002]), array([1.77015689e-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: [1.1606715577922841, 1.1587857628360325] Fitting Results: (array([1.15680722, 0.24731737]), 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: [1.1587857628360325, 1.158072078009809] Fitting Results: (array([1.15709174, 0.21175264]), 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: [1.1606715577922841, 1.1587857628360325, 1.158072078009809] Fitting Results: (array([1.15693236, 0.23827333]), array([4.3874399e-09]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.8131323722175816, 0.00032014326160478834] Vacancy Formation Energy: [1.1570917417100515, 0.00015938376253354924] 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" 0.8131323722175816 "source-unit" "eV" "source-std-uncert-value" 0.00032014326160478834 } "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" 3.521391808986664 "source-unit" "angstrom" } "host-b" { "source-value" 3.521391808986664 "source-unit" "angstrom" } "host-c" { "source-value" 3.521391808986664 "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" 1.1570917417100515 "source-unit" "eV" "source-std-uncert-value" 0.00015938376253354924 } "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" 3.521391808986664 "source-unit" "angstrom" } "host-b" { "source-value" 3.521391808986664 "source-unit" "angstrom" } "host-c" { "source-value" 3.521391808986664 "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" -17.80000000001856 "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" 3.521391808986664 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.521391808986664 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.521391808986664 "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" ] } } ]