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: Si Three_Body_Stillinger_Weber_Hauch_Brittle_Si__MO_119167353542_003 diamond [5.43094974756] Cell Size Min: 3 Cell Size Max: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Calculating Size 3 ... Step Time Energy fmax MDMin: 0 00:47:48 -926.041956 2.0619 MDMin: 1 00:47:48 -926.425024 1.4066 MDMin: 2 00:47:48 -926.903157 0.5259 MDMin: 3 00:47:48 -927.004326 0.4420 MDMin: 4 00:47:48 -927.038517 0.2172 MDMin: 5 00:47:49 -927.050450 0.1880 MDMin: 6 00:47:49 -927.060345 0.1876 MDMin: 7 00:47:49 -927.065605 0.1771 MDMin: 8 00:47:49 -927.068258 0.1107 MDMin: 9 00:47:49 -927.072145 0.1263 MDMin: 10 00:47:50 -927.075316 0.2430 MDMin: 11 00:47:50 -927.076451 0.1049 MDMin: 12 00:47:50 -927.077193 0.0435 MDMin: 13 00:47:50 -927.079046 0.0439 MDMin: 14 00:47:50 -927.081295 0.0711 MDMin: 15 00:47:51 -927.082078 0.1369 MDMin: 16 00:47:51 -927.082379 0.0224 MDMin: 17 00:47:51 -927.083094 0.0198 MDMin: 18 00:47:51 -927.084068 0.0377 MDMin: 19 00:47:51 -927.084553 0.0696 MDMin: 20 00:47:52 -927.084690 0.0169 MDMin: 21 00:47:52 -927.084914 0.0179 MDMin: 22 00:47:52 -927.085223 0.0295 MDMin: 23 00:47:52 -927.085396 0.0357 MDMin: 24 00:47:52 -927.085479 0.0116 MDMin: 25 00:47:52 -927.085611 0.0122 MDMin: 26 00:47:53 -927.085794 0.0182 MDMin: 27 00:47:53 -927.085898 0.0220 MDMin: 28 00:47:53 -927.085948 0.0089 MDMin: 29 00:47:53 -927.086032 0.0097 MDMin: 30 00:47:53 -927.086144 0.0140 MDMin: 31 00:47:54 -927.086205 0.0159 MDMin: 32 00:47:54 -927.086235 0.0065 MDMin: 33 00:47:54 -927.086290 0.0073 MDMin: 34 00:47:54 -927.086362 0.0112 MDMin: 35 00:47:54 -927.086398 0.0126 MDMin: 36 00:47:55 -927.086414 0.0046 MDMin: 37 00:47:55 -927.086450 0.0051 MDMin: 38 00:47:55 -927.086499 0.0085 MDMin: 39 00:47:55 -927.086522 0.0106 MDMin: 40 00:47:55 -927.086531 0.0036 MDMin: 41 00:47:56 -927.086549 0.0037 MDMin: 42 00:47:56 -927.086576 0.0061 MDMin: 43 00:47:56 -927.086590 0.0081 MDMin: 44 00:47:56 -927.086595 0.0028 MDMin: 45 00:47:56 -927.086606 0.0028 MDMin: 46 00:47:56 -927.086621 0.0046 MDMin: 47 00:47:56 -927.086630 0.0060 MDMin: 48 00:47:56 -927.086633 0.0022 MDMin: 49 00:47:56 -927.086639 0.0021 MDMin: 50 00:47:57 -927.086649 0.0034 MDMin: 51 00:47:57 -927.086654 0.0044 MDMin: 52 00:47:57 -927.086657 0.0017 MDMin: 53 00:47:57 -927.086661 0.0017 MDMin: 54 00:47:57 -927.086667 0.0026 MDMin: 55 00:47:57 -927.086671 0.0033 MDMin: 56 00:47:57 -927.086673 0.0016 MDMin: 57 00:47:57 -927.086676 0.0015 MDMin: 58 00:47:57 -927.086681 0.0020 MDMin: 59 00:47:58 -927.086684 0.0025 MDMin: 60 00:47:58 -927.086686 0.0015 MDMin: 61 00:47:58 -927.086688 0.0014 MDMin: 62 00:47:58 -927.086693 0.0016 MDMin: 63 00:47:58 -927.086695 0.0019 MDMin: 64 00:47:59 -927.086696 0.0014 MDMin: 65 00:47:59 -927.086699 0.0013 MDMin: 66 00:47:59 -927.086703 0.0013 MDMin: 67 00:47:59 -927.086705 0.0016 MDMin: 68 00:47:59 -927.086706 0.0013 MDMin: 69 00:48:00 -927.086708 0.0013 MDMin: 70 00:48:00 -927.086712 0.0012 MDMin: 71 00:48:00 -927.086714 0.0012 MDMin: 72 00:48:00 -927.086715 0.0012 MDMin: 73 00:48:00 -927.086717 0.0012 MDMin: 74 00:48:01 -927.086720 0.0012 MDMin: 75 00:48:01 -927.086722 0.0012 MDMin: 76 00:48:01 -927.086723 0.0012 MDMin: 77 00:48:01 -927.086725 0.0012 MDMin: 78 00:48:01 -927.086727 0.0012 MDMin: 79 00:48:02 -927.086730 0.0012 MDMin: 80 00:48:02 -927.086731 0.0012 MDMin: 81 00:48:02 -927.086732 0.0012 MDMin: 82 00:48:02 -927.086735 0.0012 MDMin: 83 00:48:02 -927.086738 0.0012 MDMin: 84 00:48:03 -927.086741 0.0012 MDMin: 85 00:48:03 -927.086742 0.0012 MDMin: 86 00:48:03 -927.086743 0.0012 MDMin: 87 00:48:03 -927.086746 0.0012 MDMin: 88 00:48:03 -927.086749 0.0012 MDMin: 89 00:48:04 -927.086750 0.0012 MDMin: 90 00:48:04 -927.086751 0.0012 MDMin: 91 00:48:04 -927.086753 0.0012 MDMin: 92 00:48:04 -927.086757 0.0012 MDMin: 93 00:48:04 -927.086759 0.0012 MDMin: 94 00:48:04 -927.086760 0.0012 MDMin: 95 00:48:05 -927.086762 0.0012 MDMin: 96 00:48:05 -927.086765 0.0012 MDMin: 97 00:48:05 -927.086767 0.0012 MDMin: 98 00:48:05 -927.086768 0.0012 MDMin: 99 00:48:05 -927.086769 0.0012 MDMin: 100 00:48:06 -927.086772 0.0011 MDMin: 101 00:48:06 -927.086775 0.0011 MDMin: 102 00:48:06 -927.086776 0.0011 MDMin: 103 00:48:06 -927.086777 0.0011 MDMin: 104 00:48:06 -927.086779 0.0011 MDMin: 105 00:48:06 -927.086783 0.0011 MDMin: 106 00:48:06 -927.086786 0.0011 MDMin: 107 00:48:06 -927.086787 0.0011 MDMin: 108 00:48:07 -927.086788 0.0011 MDMin: 109 00:48:07 -927.086791 0.0011 MDMin: 110 00:48:07 -927.086795 0.0011 MDMin: 111 00:48:07 -927.086799 0.0011 MDMin: 112 00:48:07 -927.086800 0.0011 MDMin: 113 00:48:07 -927.086801 0.0011 MDMin: 114 00:48:07 -927.086803 0.0011 MDMin: 115 00:48:07 -927.086807 0.0011 MDMin: 116 00:48:08 -927.086810 0.0010 MDMin: 117 00:48:08 -927.086811 0.0010 MDMin: 118 00:48:08 -927.086812 0.0010 MDMin: 119 00:48:08 -927.086814 0.0010 MDMin: 120 00:48:08 -927.086819 0.0010 MDMin: 121 00:48:08 -927.086823 0.0011 MDMin: 122 00:48:09 -927.086824 0.0010 MDMin: 123 00:48:09 -927.086825 0.0010 MDMin: 124 00:48:09 -927.086827 0.0010 MDMin: 125 00:48:09 -927.086831 0.0010 MDMin: 126 00:48:09 -927.086834 0.0010 Optimization terminated successfully. Current function value: 927.080908 Iterations: 15 Function evaluations: 30 Formation Energy: 4.33639999992 Migration Energy: 0.908692071385 Calculating Size 4 ... Step Time Energy fmax MDMin: 0 00:48:12 -2209.616356 2.0619 MDMin: 1 00:48:13 -2209.999424 1.4066 MDMin: 2 00:48:13 -2210.477557 0.5259 MDMin: 3 00:48:13 -2210.578735 0.4420 MDMin: 4 00:48:14 -2210.612994 0.2172 MDMin: 5 00:48:14 -2210.625354 0.1885 MDMin: 6 00:48:14 -2210.635945 0.1893 MDMin: 7 00:48:14 -2210.641658 0.1837 MDMin: 8 00:48:15 -2210.644716 0.1147 MDMin: 9 00:48:15 -2210.649051 0.1358 MDMin: 10 00:48:15 -2210.652718 0.2462 MDMin: 11 00:48:16 -2210.654082 0.1146 MDMin: 12 00:48:16 -2210.654952 0.0476 MDMin: 13 00:48:16 -2210.657191 0.0481 MDMin: 14 00:48:17 -2210.660027 0.0694 MDMin: 15 00:48:17 -2210.661163 0.1839 MDMin: 16 00:48:17 -2210.661541 0.0266 MDMin: 17 00:48:17 -2210.662436 0.0242 MDMin: 18 00:48:18 -2210.663648 0.0507 MDMin: 19 00:48:18 -2210.664213 0.0817 MDMin: 20 00:48:18 -2210.664422 0.0172 MDMin: 21 00:48:19 -2210.664873 0.0195 MDMin: 22 00:48:19 -2210.665498 0.0372 MDMin: 23 00:48:19 -2210.665807 0.0503 MDMin: 24 00:48:20 -2210.665937 0.0129 MDMin: 25 00:48:20 -2210.666207 0.0128 MDMin: 26 00:48:20 -2210.666594 0.0219 MDMin: 27 00:48:21 -2210.666800 0.0292 MDMin: 28 00:48:21 -2210.666888 0.0098 MDMin: 29 00:48:22 -2210.667054 0.0096 MDMin: 30 00:48:22 -2210.667300 0.0152 MDMin: 31 00:48:22 -2210.667443 0.0202 MDMin: 32 00:48:23 -2210.667507 0.0077 MDMin: 33 00:48:23 -2210.667610 0.0078 MDMin: 34 00:48:23 -2210.667768 0.0115 MDMin: 35 00:48:24 -2210.667871 0.0151 MDMin: 36 00:48:24 -2210.667919 0.0068 MDMin: 37 00:48:24 -2210.667985 0.0064 MDMin: 38 00:48:24 -2210.668090 0.0089 MDMin: 39 00:48:25 -2210.668168 0.0120 MDMin: 40 00:48:25 -2210.668206 0.0065 MDMin: 41 00:48:26 -2210.668248 0.0051 MDMin: 42 00:48:26 -2210.668321 0.0066 MDMin: 43 00:48:26 -2210.668386 0.0100 MDMin: 44 00:48:27 -2210.668417 0.0066 MDMin: 45 00:48:27 -2210.668440 0.0042 MDMin: 46 00:48:28 -2210.668495 0.0042 MDMin: 47 00:48:28 -2210.668565 0.0077 MDMin: 48 00:48:28 -2210.668596 0.0084 MDMin: 49 00:48:29 -2210.668611 0.0034 MDMin: 50 00:48:29 -2210.668645 0.0032 MDMin: 51 00:48:30 -2210.668695 0.0053 MDMin: 52 00:48:30 -2210.668723 0.0078 MDMin: 53 00:48:31 -2210.668734 0.0028 MDMin: 54 00:48:31 -2210.668753 0.0027 MDMin: 55 00:48:31 -2210.668783 0.0041 MDMin: 56 00:48:32 -2210.668804 0.0060 MDMin: 57 00:48:32 -2210.668813 0.0028 MDMin: 58 00:48:33 -2210.668823 0.0022 MDMin: 59 00:48:33 -2210.668843 0.0029 MDMin: 60 00:48:33 -2210.668863 0.0048 MDMin: 61 00:48:34 -2210.668871 0.0033 MDMin: 62 00:48:34 -2210.668876 0.0019 MDMin: 63 00:48:34 -2210.668891 0.0018 MDMin: 64 00:48:35 -2210.668913 0.0028 MDMin: 65 00:48:35 -2210.668926 0.0050 MDMin: 66 00:48:36 -2210.668930 0.0018 MDMin: 67 00:48:36 -2210.668934 0.0017 MDMin: 68 00:48:36 -2210.668945 0.0017 MDMin: 69 00:48:37 -2210.668960 0.0025 MDMin: 70 00:48:37 -2210.668967 0.0037 MDMin: 71 00:48:38 -2210.668970 0.0016 MDMin: 72 00:48:38 -2210.668975 0.0016 MDMin: 73 00:48:38 -2210.668985 0.0018 MDMin: 74 00:48:39 -2210.668991 0.0028 MDMin: 75 00:48:39 -2210.668993 0.0015 MDMin: 76 00:48:40 -2210.668996 0.0015 MDMin: 77 00:48:40 -2210.669002 0.0015 MDMin: 78 00:48:40 -2210.669009 0.0021 MDMin: 79 00:48:41 -2210.669012 0.0016 MDMin: 80 00:48:41 -2210.669013 0.0014 MDMin: 81 00:48:42 -2210.669018 0.0014 MDMin: 82 00:48:42 -2210.669025 0.0014 MDMin: 83 00:48:42 -2210.669030 0.0021 MDMin: 84 00:48:43 -2210.669031 0.0013 MDMin: 85 00:48:43 -2210.669033 0.0013 MDMin: 86 00:48:44 -2210.669038 0.0013 MDMin: 87 00:48:44 -2210.669042 0.0015 MDMin: 88 00:48:44 -2210.669044 0.0013 MDMin: 89 00:48:45 -2210.669045 0.0013 MDMin: 90 00:48:45 -2210.669049 0.0013 MDMin: 91 00:48:46 -2210.669054 0.0012 MDMin: 92 00:48:46 -2210.669058 0.0015 MDMin: 93 00:48:47 -2210.669059 0.0012 MDMin: 94 00:48:47 -2210.669061 0.0012 MDMin: 95 00:48:47 -2210.669064 0.0012 MDMin: 96 00:48:48 -2210.669069 0.0012 MDMin: 97 00:48:48 -2210.669074 0.0013 MDMin: 98 00:48:49 -2210.669076 0.0011 MDMin: 99 00:48:49 -2210.669077 0.0011 MDMin: 100 00:48:49 -2210.669079 0.0011 MDMin: 101 00:48:50 -2210.669084 0.0011 MDMin: 102 00:48:50 -2210.669087 0.0011 MDMin: 103 00:48:51 -2210.669088 0.0011 MDMin: 104 00:48:51 -2210.669089 0.0011 MDMin: 105 00:48:51 -2210.669092 0.0011 MDMin: 106 00:48:51 -2210.669096 0.0011 MDMin: 107 00:48:52 -2210.669098 0.0011 MDMin: 108 00:48:52 -2210.669099 0.0011 MDMin: 109 00:48:53 -2210.669101 0.0011 MDMin: 110 00:48:53 -2210.669105 0.0011 MDMin: 111 00:48:53 -2210.669108 0.0011 MDMin: 112 00:48:54 -2210.669109 0.0011 MDMin: 113 00:48:54 -2210.669110 0.0011 MDMin: 114 00:48:55 -2210.669113 0.0011 MDMin: 115 00:48:55 -2210.669116 0.0011 MDMin: 116 00:48:55 -2210.669117 0.0010 MDMin: 117 00:48:56 -2210.669118 0.0010 MDMin: 118 00:48:56 -2210.669121 0.0010 MDMin: 119 00:48:57 -2210.669125 0.0010 MDMin: 120 00:48:57 -2210.669128 0.0010 MDMin: 121 00:48:58 -2210.669129 0.0010 MDMin: 122 00:48:58 -2210.669130 0.0010 MDMin: 123 00:48:58 -2210.669133 0.0010 MDMin: 124 00:48:59 -2210.669137 0.0010 MDMin: 125 00:48:59 -2210.669141 0.0011 MDMin: 126 00:49:00 -2210.669142 0.0010 MDMin: 127 00:49:00 -2210.669143 0.0010 MDMin: 128 00:49:00 -2210.669146 0.0010 MDMin: 129 00:49:01 -2210.669150 0.0010 MDMin: 130 00:49:01 -2210.669153 0.0010 MDMin: 131 00:49:01 -2210.669154 0.0010 MDMin: 132 00:49:01 -2210.669155 0.0010 Optimization terminated successfully. Current function value: 2210.663208 Iterations: 15 Function evaluations: 30 Formation Energy: 4.33639999992 Migration Energy: 0.900792276101 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 00:49:05 -4325.779556 2.0619 MDMin: 1 00:49:05 -4326.162624 1.4066 MDMin: 2 00:49:06 -4326.640757 0.5259 MDMin: 3 00:49:06 -4326.741935 0.4420 MDMin: 4 00:49:07 -4326.776194 0.2172 MDMin: 5 00:49:07 -4326.788555 0.1885 MDMin: 6 00:49:07 -4326.799161 0.1894 MDMin: 7 00:49:08 -4326.804908 0.1840 MDMin: 8 00:49:08 -4326.808002 0.1152 MDMin: 9 00:49:09 -4326.812394 0.1370 MDMin: 10 00:49:09 -4326.816147 0.2470 MDMin: 11 00:49:10 -4326.817576 0.1177 MDMin: 12 00:49:10 -4326.818479 0.0482 MDMin: 13 00:49:11 -4326.820822 0.0486 MDMin: 14 00:49:11 -4326.823829 0.0712 MDMin: 15 00:49:11 -4326.825113 0.1981 MDMin: 16 00:49:12 -4326.825513 0.0274 MDMin: 17 00:49:12 -4326.826478 0.0266 MDMin: 18 00:49:13 -4326.827736 0.0571 MDMin: 19 00:49:13 -4326.828288 0.0779 MDMin: 20 00:49:13 -4326.828521 0.0192 MDMin: 21 00:49:14 -4326.829041 0.0193 MDMin: 22 00:49:14 -4326.829776 0.0380 MDMin: 23 00:49:15 -4326.830154 0.0554 MDMin: 24 00:49:15 -4326.830307 0.0145 MDMin: 25 00:49:16 -4326.830609 0.0142 MDMin: 26 00:49:16 -4326.831057 0.0250 MDMin: 27 00:49:17 -4326.831318 0.0355 MDMin: 28 00:49:17 -4326.831432 0.0114 MDMin: 29 00:49:17 -4326.831613 0.0112 MDMin: 30 00:49:18 -4326.831897 0.0175 MDMin: 31 00:49:18 -4326.832091 0.0245 MDMin: 32 00:49:19 -4326.832182 0.0106 MDMin: 33 00:49:19 -4326.832295 0.0092 MDMin: 34 00:49:19 -4326.832488 0.0124 MDMin: 35 00:49:20 -4326.832649 0.0186 MDMin: 36 00:49:20 -4326.832727 0.0107 MDMin: 37 00:49:21 -4326.832794 0.0077 MDMin: 38 00:49:21 -4326.832937 0.0080 MDMin: 39 00:49:22 -4326.833099 0.0145 MDMin: 40 00:49:22 -4326.833172 0.0123 MDMin: 41 00:49:22 -4326.833214 0.0064 MDMin: 42 00:49:23 -4326.833322 0.0060 MDMin: 43 00:49:23 -4326.833480 0.0087 MDMin: 44 00:49:24 -4326.833568 0.0139 MDMin: 45 00:49:24 -4326.833601 0.0053 MDMin: 46 00:49:25 -4326.833648 0.0050 MDMin: 47 00:49:25 -4326.833736 0.0058 MDMin: 48 00:49:26 -4326.833813 0.0099 MDMin: 49 00:49:27 -4326.833846 0.0060 MDMin: 50 00:49:27 -4326.833869 0.0043 MDMin: 51 00:49:28 -4326.833932 0.0041 MDMin: 52 00:49:28 -4326.834026 0.0051 MDMin: 53 00:49:29 -4326.834087 0.0099 MDMin: 54 00:49:30 -4326.834106 0.0040 MDMin: 55 00:49:30 -4326.834122 0.0035 MDMin: 56 00:49:31 -4326.834168 0.0032 MDMin: 57 00:49:31 -4326.834238 0.0035 MDMin: 58 00:49:32 -4326.834293 0.0082 MDMin: 59 00:49:32 -4326.834307 0.0040 MDMin: 60 00:49:33 -4326.834319 0.0027 MDMin: 61 00:49:33 -4326.834349 0.0026 MDMin: 62 00:49:34 -4326.834396 0.0034 MDMin: 63 00:49:35 -4326.834425 0.0063 MDMin: 64 00:49:35 -4326.834435 0.0025 MDMin: 65 00:49:36 -4326.834443 0.0022 MDMin: 66 00:49:37 -4326.834467 0.0020 MDMin: 67 00:49:37 -4326.834504 0.0022 MDMin: 68 00:49:38 -4326.834536 0.0055 MDMin: 69 00:49:38 -4326.834544 0.0029 MDMin: 70 00:49:38 -4326.834550 0.0017 MDMin: 71 00:49:39 -4326.834566 0.0016 MDMin: 72 00:49:39 -4326.834590 0.0024 MDMin: 73 00:49:40 -4326.834605 0.0042 MDMin: 74 00:49:40 -4326.834610 0.0016 MDMin: 75 00:49:41 -4326.834616 0.0016 MDMin: 76 00:49:41 -4326.834629 0.0015 MDMin: 77 00:49:42 -4326.834648 0.0025 MDMin: 78 00:49:42 -4326.834656 0.0030 MDMin: 79 00:49:42 -4326.834660 0.0015 MDMin: 80 00:49:43 -4326.834669 0.0015 MDMin: 81 00:49:44 -4326.834682 0.0018 MDMin: 82 00:49:44 -4326.834691 0.0028 MDMin: 83 00:49:45 -4326.834694 0.0014 MDMin: 84 00:49:45 -4326.834699 0.0014 MDMin: 85 00:49:46 -4326.834708 0.0014 MDMin: 86 00:49:46 -4326.834717 0.0022 MDMin: 87 00:49:47 -4326.834720 0.0015 MDMin: 88 00:49:47 -4326.834723 0.0014 MDMin: 89 00:49:47 -4326.834731 0.0014 MDMin: 90 00:49:48 -4326.834742 0.0013 MDMin: 91 00:49:48 -4326.834750 0.0025 MDMin: 92 00:49:49 -4326.834753 0.0013 MDMin: 93 00:49:50 -4326.834755 0.0013 MDMin: 94 00:49:51 -4326.834761 0.0013 MDMin: 95 00:49:51 -4326.834771 0.0013 MDMin: 96 00:49:51 -4326.834779 0.0022 MDMin: 97 00:49:52 -4326.834781 0.0012 MDMin: 98 00:49:52 -4326.834783 0.0012 MDMin: 99 00:49:53 -4326.834788 0.0012 MDMin: 100 00:49:53 -4326.834796 0.0012 MDMin: 101 00:49:54 -4326.834801 0.0018 MDMin: 102 00:49:54 -4326.834803 0.0012 MDMin: 103 00:49:54 -4326.834805 0.0012 MDMin: 104 00:49:55 -4326.834809 0.0012 MDMin: 105 00:49:55 -4326.834817 0.0011 MDMin: 106 00:49:56 -4326.834823 0.0016 MDMin: 107 00:49:56 -4326.834825 0.0011 MDMin: 108 00:49:57 -4326.834826 0.0011 MDMin: 109 00:49:57 -4326.834830 0.0011 MDMin: 110 00:49:57 -4326.834836 0.0011 MDMin: 111 00:49:58 -4326.834840 0.0012 MDMin: 112 00:49:58 -4326.834841 0.0011 MDMin: 113 00:49:58 -4326.834843 0.0011 MDMin: 114 00:49:59 -4326.834846 0.0011 MDMin: 115 00:49:59 -4326.834852 0.0011 MDMin: 116 00:49:59 -4326.834857 0.0011 MDMin: 117 00:50:00 -4326.834859 0.0011 MDMin: 118 00:50:00 -4326.834860 0.0011 MDMin: 119 00:50:00 -4326.834863 0.0011 MDMin: 120 00:50:01 -4326.834868 0.0011 MDMin: 121 00:50:01 -4326.834872 0.0011 MDMin: 122 00:50:02 -4326.834873 0.0010 MDMin: 123 00:50:02 -4326.834874 0.0010 MDMin: 124 00:50:02 -4326.834877 0.0010 MDMin: 125 00:50:03 -4326.834882 0.0010 MDMin: 126 00:50:03 -4326.834887 0.0010 MDMin: 127 00:50:03 -4326.834889 0.0010 MDMin: 128 00:50:04 -4326.834890 0.0010 MDMin: 129 00:50:04 -4326.834893 0.0010 MDMin: 130 00:50:04 -4326.834897 0.0010 MDMin: 131 00:50:05 -4326.834900 0.0010 MDMin: 132 00:50:05 -4326.834901 0.0010 MDMin: 133 00:50:05 -4326.834902 0.0010 MDMin: 134 00:50:06 -4326.834905 0.0010 MDMin: 135 00:50:06 -4326.834910 0.0010 MDMin: 136 00:50:06 -4326.834913 0.0010 MDMin: 137 00:50:07 -4326.834914 0.0010 MDMin: 138 00:50:07 -4326.834915 0.0010 MDMin: 139 00:50:07 -4326.834918 0.0010 Optimization terminated successfully. Current function value: 4326.828939 Iterations: 16 Function evaluations: 32 Formation Energy: 4.33639999992 Migration Energy: 0.898260495799 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [3, 0.9086920713850759, 4.336399999917489] [4, 0.9007922761011287, 4.336399999915557] [5, 0.8982604957991498, 4.336399999916466] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [0.9086920713850759, 0.9007922761011287] Fitting Results: (array([0.89502756, 0.36894179]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.9007922761011287, 0.8982604957991498] Fitting Results: (array([0.8956042 , 0.33203676]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [0.9086920713850759, 0.9007922761011287, 0.8982604957991498] Fitting Results: (array([0.89527478, 0.36135465]), array([2.66994783e-08]), 2, array([1.73240492, 0.02128544])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [4.336399999917489, 4.336399999915557] Fitting Results: (array([4.33640000e+00, 9.02221444e-11]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [4.336399999915557, 4.336399999916466] Fitting Results: (array([ 4.33640000e+00, -1.19265273e-10]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [4.336399999917489, 4.336399999915557, 4.336399999916466] Fitting Results: (array([4.33640000e+00, 4.71995037e-11]), array([8.60891305e-25]), 2, array([1.73240492, 0.02128544])) Vacancy Migration Energy: [0.8956042017118272, 0.00032942372064426184] Vacancy Formation Energy: [4.336399999917417, 1.865174681370263e-12] 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" 0.8956042017118272 "source-unit" "eV" "source-std-uncert-value" 0.00032942372064426184 } "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" [ "diamond" ] } "host-a" { "source-value" 5.43094974756 "source-unit" "angstrom" } "host-b" { "source-value" 5.43094974756 "source-unit" "angstrom" } "host-c" { "source-value" 5.43094974756 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } } { "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" 4.336399999917417 "source-unit" "eV" "source-std-uncert-value" 1.865174681370263e-12 } "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" [ "diamond" ] } "host-a" { "source-value" 5.43094974756 "source-unit" "angstrom" } "host-b" { "source-value" 5.43094974756 "source-unit" "angstrom" } "host-c" { "source-value" 5.43094974756 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } "reservoir-cohesive-potential-energy" { "source-value" -34.6911999993381 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "diamond" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.43094974756 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.43094974756 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.43094974756 "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" "Fd-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Si" ] } } ]