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 SW_LeeHwang_2012GGA_Si__MO_040570764911_001 diamond [5.457114830613136] 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 12:20:24 -606.710218 1.4583 MDMin: 1 12:20:25 -606.937260 1.2212 MDMin: 2 12:20:26 -607.293106 0.7017 MDMin: 3 12:20:26 -607.432703 0.3023 MDMin: 4 12:20:26 -607.469737 0.2171 MDMin: 5 12:20:26 -607.484140 0.1924 MDMin: 6 12:20:26 -607.490987 0.1591 MDMin: 7 12:20:27 -607.496141 0.1359 MDMin: 8 12:20:27 -607.498000 0.1442 MDMin: 9 12:20:27 -607.498797 0.1138 MDMin: 10 12:20:27 -607.499831 0.0965 MDMin: 11 12:20:27 -607.500424 0.1194 MDMin: 12 12:20:27 -607.501030 0.1707 MDMin: 13 12:20:27 -607.501619 0.2500 MDMin: 14 12:20:27 -607.501985 0.3303 MDMin: 15 12:20:27 -607.502197 0.3951 MDMin: 16 12:20:28 -607.502421 0.4731 MDMin: 17 12:20:28 -607.502655 0.5457 MDMin: 18 12:20:28 -607.502852 0.5628 MDMin: 19 12:20:28 -607.502989 0.5231 MDMin: 20 12:20:28 -607.503083 0.4672 MDMin: 21 12:20:28 -607.503167 0.4027 MDMin: 22 12:20:28 -607.503247 0.3300 MDMin: 23 12:20:29 -607.503310 0.2681 MDMin: 24 12:20:29 -607.503358 0.2200 MDMin: 25 12:20:29 -607.503410 0.1692 MDMin: 26 12:20:29 -607.503462 0.1211 MDMin: 27 12:20:30 -607.503498 0.0914 MDMin: 28 12:20:30 -607.503525 0.0710 MDMin: 29 12:20:30 -607.503558 0.0492 MDMin: 30 12:20:30 -607.503595 0.0437 MDMin: 31 12:20:31 -607.503618 0.0423 MDMin: 32 12:20:31 -607.503632 0.0413 MDMin: 33 12:20:31 -607.503653 0.0399 MDMin: 34 12:20:31 -607.503678 0.0400 MDMin: 35 12:20:32 -607.503698 0.0420 MDMin: 36 12:20:32 -607.503707 0.0433 MDMin: 37 12:20:32 -607.503717 0.0452 MDMin: 38 12:20:32 -607.503730 0.0492 MDMin: 39 12:20:32 -607.503744 0.0553 MDMin: 40 12:20:33 -607.503752 0.0611 MDMin: 41 12:20:33 -607.503758 0.0661 MDMin: 42 12:20:33 -607.503764 0.0739 MDMin: 43 12:20:33 -607.503772 0.0864 MDMin: 44 12:20:33 -607.503779 0.1031 MDMin: 45 12:20:33 -607.503784 0.1198 MDMin: 46 12:20:34 -607.503788 0.1366 MDMin: 47 12:20:34 -607.503792 0.1601 MDMin: 48 12:20:34 -607.503797 0.1927 MDMin: 49 12:20:34 -607.503801 0.2297 MDMin: 50 12:20:34 -607.503804 0.2621 MDMin: 51 12:20:34 -607.503807 0.2881 MDMin: 52 12:20:35 -607.503810 0.3063 MDMin: 53 12:20:35 -607.503813 0.3038 MDMin: 54 12:20:35 -607.503815 0.3148 MDMin: 55 12:20:35 -607.503818 0.3061 MDMin: 56 12:20:35 -607.503820 0.2712 MDMin: 57 12:20:36 -607.503822 0.2166 MDMin: 58 12:20:36 -607.503824 0.1679 MDMin: 59 12:20:36 -607.503825 0.1405 MDMin: 60 12:20:36 -607.503827 0.1220 MDMin: 61 12:20:36 -607.503829 0.1074 MDMin: 62 12:20:37 -607.503830 0.1032 MDMin: 63 12:20:37 -607.503832 0.0965 MDMin: 64 12:20:37 -607.503833 0.0894 MDMin: 65 12:20:37 -607.503835 0.0810 MDMin: 66 12:20:37 -607.503836 0.0719 MDMin: 67 12:20:38 -607.503838 0.0645 MDMin: 68 12:20:38 -607.503839 0.0588 MDMin: 69 12:20:38 -607.503840 0.0526 MDMin: 70 12:20:39 -607.503842 0.0489 MDMin: 71 12:20:39 -607.503843 0.0544 MDMin: 72 12:20:39 -607.503844 0.0601 MDMin: 73 12:20:39 -607.503845 0.0682 MDMin: 74 12:20:39 -607.503847 0.0811 MDMin: 75 12:20:40 -607.503848 0.0988 MDMin: 76 12:20:40 -607.503849 0.1173 MDMin: 77 12:20:40 -607.503850 0.1368 MDMin: 78 12:20:40 -607.503851 0.1595 MDMin: 79 12:20:41 -607.503853 0.1789 MDMin: 80 12:20:41 -607.503854 0.1829 MDMin: 81 12:20:41 -607.503855 0.1718 MDMin: 82 12:20:41 -607.503856 0.1505 MDMin: 83 12:20:42 -607.503857 0.1197 MDMin: 84 12:20:42 -607.503858 0.0884 MDMin: 85 12:20:42 -607.503859 0.0672 MDMin: 86 12:20:42 -607.503860 0.0516 MDMin: 87 12:20:43 -607.503861 0.0369 MDMin: 88 12:20:43 -607.503862 0.0258 MDMin: 89 12:20:43 -607.503863 0.0234 MDMin: 90 12:20:43 -607.503864 0.0254 MDMin: 91 12:20:44 -607.503865 0.0278 MDMin: 92 12:20:44 -607.503866 0.0307 MDMin: 93 12:20:44 -607.503867 0.0330 MDMin: 94 12:20:45 -607.503868 0.0346 MDMin: 95 12:20:45 -607.503869 0.0366 MDMin: 96 12:20:46 -607.503870 0.0390 MDMin: 97 12:20:46 -607.503872 0.0413 MDMin: 98 12:20:46 -607.503872 0.0426 MDMin: 99 12:20:46 -607.503873 0.0441 MDMin: 100 12:20:46 -607.503114 0.2465 MDMin: 101 12:20:47 -607.502750 0.2424 MDMin: 102 12:20:47 -607.501959 0.3080 MDMin: 103 12:20:47 -607.500645 0.3405 MDMin: 104 12:20:48 -607.498829 0.3430 MDMin: 105 12:20:48 -607.497001 0.3014 MDMin: 106 12:20:49 -607.496200 0.3101 MDMin: 107 12:20:49 -607.495954 0.3498 MDMin: 108 12:20:49 -607.495431 0.4416 MDMin: 109 12:20:49 -607.494883 0.5198 MDMin: 110 12:20:50 -607.494465 0.2494 MDMin: 111 12:20:50 -607.494376 0.1436 MDMin: 112 12:20:50 -607.494396 0.0732 MDMin: 113 12:20:51 -607.494543 0.0773 MDMin: 114 12:20:51 -607.494614 0.0784 MDMin: 115 12:20:51 -607.494923 0.0866 MDMin: 116 12:20:51 -607.495333 0.0991 MDMin: 117 12:20:51 -607.495905 0.1132 MDMin: 118 12:20:51 -607.496679 0.1292 MDMin: 119 12:20:52 -607.497592 0.1452 MDMin: 120 12:20:53 -607.498549 0.1596 MDMin: 121 12:20:53 -607.499587 0.1729 MDMin: 122 12:20:53 -607.500799 0.1859 MDMin: 123 12:20:54 -607.502165 0.1975 MDMin: 124 12:20:54 -607.503549 0.2058 MDMin: 125 12:20:55 -607.504885 0.2108 MDMin: 126 12:20:55 -607.506269 0.2129 MDMin: 127 12:20:55 -607.507763 0.2115 MDMin: 128 12:20:56 -607.509282 0.2064 MDMin: 129 12:20:56 -607.510699 0.2190 MDMin: 130 12:20:57 -607.512044 0.2388 MDMin: 131 12:20:57 -607.513428 0.2617 MDMin: 132 12:20:57 -607.514841 0.2878 MDMin: 133 12:20:57 -607.516174 0.3147 MDMin: 134 12:20:58 -607.517385 0.3407 MDMin: 135 12:20:58 -607.518558 0.3656 MDMin: 136 12:20:58 -607.519742 0.3886 MDMin: 137 12:20:58 -607.520886 0.4056 MDMin: 138 12:20:58 -607.521917 0.4137 MDMin: 139 12:20:58 -607.522856 0.4123 MDMin: 140 12:20:59 -607.523772 0.4011 MDMin: 141 12:20:59 -607.524673 0.3797 MDMin: 142 12:20:59 -607.525502 0.3508 MDMin: 143 12:21:00 -607.526238 0.3187 MDMin: 144 12:21:00 -607.526942 0.2834 MDMin: 145 12:21:00 -607.527651 0.2446 MDMin: 146 12:21:00 -607.528323 0.2064 MDMin: 147 12:21:00 -607.527887 0.3818 MDMin: 148 12:21:00 -607.526917 0.2706 MDMin: 149 12:21:01 -607.524967 0.3075 MDMin: 150 12:21:01 -607.522265 0.3856 MDMin: 151 12:21:02 -607.519606 0.4784 MDMin: 152 12:21:02 -607.517908 0.5194 MDMin: 153 12:21:02 -607.517568 0.5242 MDMin: 154 12:21:03 -607.516530 0.5090 MDMin: 155 12:21:03 -607.515027 0.4321 MDMin: 156 12:21:04 -607.513080 0.2804 MDMin: 157 12:21:05 -607.512237 0.2083 MDMin: 158 12:21:06 -607.512298 0.1925 MDMin: 159 12:21:06 -607.511622 0.1407 MDMin: 160 12:21:07 -607.511027 0.1012 MDMin: 161 12:21:07 -607.510402 0.0953 MDMin: 162 12:21:08 -607.509755 0.1004 MDMin: 163 12:21:08 -607.509182 0.1046 MDMin: 164 12:21:09 -607.508708 0.1076 MDMin: 165 12:21:09 -607.508243 0.1098 MDMin: 166 12:21:10 -607.507757 0.1110 MDMin: 167 12:21:10 -607.507302 0.1107 MDMin: 168 12:21:10 -607.506934 0.1090 MDMin: 169 12:21:11 -607.506612 0.1062 MDMin: 170 12:21:11 -607.506280 0.1018 MDMin: 171 12:21:12 -607.505950 0.0958 MDMin: 172 12:21:12 -607.505671 0.0891 MDMin: 173 12:21:13 -607.505461 0.0829 MDMin: 174 12:21:14 -607.505255 0.0762 MDMin: 175 12:21:14 -607.505049 0.0688 MDMin: 176 12:21:15 -607.504866 0.0638 MDMin: 177 12:21:15 -607.504712 0.0640 MDMin: 178 12:21:15 -607.504575 0.0643 MDMin: 179 12:21:16 -607.504445 0.0647 MDMin: 180 12:21:17 -607.504328 0.0652 MDMin: 181 12:21:17 -607.504227 0.0659 MDMin: 182 12:21:18 -607.504139 0.0666 MDMin: 183 12:21:19 -607.504058 0.0675 MDMin: 184 12:21:19 -607.503986 0.0684 MDMin: 185 12:21:20 -607.503924 0.0695 MDMin: 186 12:21:20 -607.503871 0.0707 MDMin: 187 12:21:21 -607.503825 0.0720 MDMin: 188 12:21:21 -607.503786 0.0733 MDMin: 189 12:21:21 -607.503754 0.0747 MDMin: 190 12:21:21 -607.503728 0.0761 MDMin: 191 12:21:22 -607.503707 0.0774 MDMin: 192 12:21:23 -607.503692 0.0788 MDMin: 193 12:21:23 -607.503682 0.0799 MDMin: 194 12:21:24 -607.503676 0.0809 MDMin: 195 12:21:24 -607.503674 0.0826 MDMin: 196 12:21:25 -607.503677 0.0850 MDMin: 197 12:21:25 -607.503683 0.0867 MDMin: 198 12:21:26 -607.503692 0.0877 MDMin: 199 12:21:26 -607.503705 0.0880 MDMin: 200 12:21:27 -607.503720 0.0874 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 607.787493 Iterations: 14 Function evaluations: 28 Formation Energy: 2.83983999994598 Migration Energy: -0.0617326496435453 Calculating Size 4 ... Step Time Energy fmax MDMin: 0 12:21:28 -1447.302858 1.4583 MDMin: 1 12:21:28 -1447.529900 1.2212 MDMin: 2 12:21:28 -1447.885746 0.7017 MDMin: 3 12:21:28 -1448.025343 0.3023 MDMin: 4 12:21:28 -1448.062380 0.2171 MDMin: 5 12:21:28 -1448.076846 0.1924 MDMin: 6 12:21:29 -1448.083935 0.1593 MDMin: 7 12:21:29 -1448.089661 0.1362 MDMin: 8 12:21:29 -1448.092064 0.1715 MDMin: 9 12:21:29 -1448.092972 0.1116 MDMin: 10 12:21:29 -1448.094206 0.0981 MDMin: 11 12:21:29 -1448.094906 0.1307 MDMin: 12 12:21:29 -1448.095616 0.1834 MDMin: 13 12:21:29 -1448.096331 0.2633 MDMin: 14 12:21:29 -1448.096823 0.3472 MDMin: 15 12:21:29 -1448.097130 0.4168 MDMin: 16 12:21:29 -1448.097442 0.4924 MDMin: 17 12:21:29 -1448.097772 0.5551 MDMin: 18 12:21:29 -1448.098065 0.5597 MDMin: 19 12:21:30 -1448.098283 0.5104 MDMin: 20 12:21:30 -1448.098439 0.4493 MDMin: 21 12:21:30 -1448.098575 0.3839 MDMin: 22 12:21:30 -1448.098710 0.3115 MDMin: 23 12:21:30 -1448.098826 0.2466 MDMin: 24 12:21:30 -1448.098916 0.1981 MDMin: 25 12:21:31 -1448.099005 0.1529 MDMin: 26 12:21:31 -1448.099097 0.1099 MDMin: 27 12:21:32 -1448.099174 0.0792 MDMin: 28 12:21:32 -1448.099229 0.0597 MDMin: 29 12:21:33 -1448.099289 0.0474 MDMin: 30 12:21:34 -1448.099356 0.0433 MDMin: 31 12:21:35 -1448.099410 0.0425 MDMin: 32 12:21:36 -1448.099446 0.0418 MDMin: 33 12:21:38 -1448.099486 0.0409 MDMin: 34 12:21:38 -1448.099533 0.0399 MDMin: 35 12:21:39 -1448.099574 0.0415 MDMin: 36 12:21:40 -1448.099600 0.0429 MDMin: 37 12:21:40 -1448.099625 0.0446 MDMin: 38 12:21:41 -1448.099656 0.0472 MDMin: 39 12:21:42 -1448.099687 0.0509 MDMin: 40 12:21:42 -1448.099710 0.0555 MDMin: 41 12:21:43 -1448.099727 0.0599 MDMin: 42 12:21:43 -1448.099746 0.0663 MDMin: 43 12:21:45 -1448.099767 0.0756 MDMin: 44 12:21:45 -1448.099787 0.0872 MDMin: 45 12:21:46 -1448.099801 0.0986 MDMin: 46 12:21:47 -1448.099814 0.1114 MDMin: 47 12:21:48 -1448.099827 0.1290 MDMin: 48 12:21:49 -1448.099842 0.1524 MDMin: 49 12:21:49 -1448.099854 0.1787 MDMin: 50 12:21:50 -1448.099865 0.2042 MDMin: 51 12:21:51 -1448.099874 0.2299 MDMin: 52 12:21:52 -1448.099884 0.2557 MDMin: 53 12:21:53 -1448.099893 0.2837 MDMin: 54 12:21:54 -1448.099902 0.3304 MDMin: 55 12:21:55 -1448.099909 0.3577 MDMin: 56 12:21:56 -1448.099916 0.3461 MDMin: 57 12:21:57 -1448.099923 0.2871 MDMin: 58 12:21:57 -1448.099929 0.2175 MDMin: 59 12:21:58 -1448.099934 0.1720 MDMin: 60 12:21:59 -1448.099939 0.1393 MDMin: 61 12:22:00 -1448.099945 0.1150 MDMin: 62 12:22:00 -1448.099950 0.0996 MDMin: 63 12:22:01 -1448.099954 0.0898 MDMin: 64 12:22:02 -1448.099958 0.0793 MDMin: 65 12:22:03 -1448.099962 0.0674 MDMin: 66 12:22:03 -1448.099967 0.0578 MDMin: 67 12:22:04 -1448.099970 0.0515 MDMin: 68 12:22:05 -1448.099973 0.0461 MDMin: 69 12:22:05 -1448.099977 0.0403 MDMin: 70 12:22:07 -1448.099980 0.0375 MDMin: 71 12:22:08 -1448.099983 0.0391 MDMin: 72 12:22:09 -1448.099986 0.0409 MDMin: 73 12:22:10 -1448.099989 0.0438 MDMin: 74 12:22:11 -1448.099992 0.0487 MDMin: 75 12:22:12 -1448.099995 0.0547 MDMin: 76 12:22:13 -1448.099997 0.0609 MDMin: 77 12:22:14 -1448.099999 0.0705 MDMin: 78 12:22:14 -1448.100002 0.0866 MDMin: 79 12:22:14 -1448.100004 0.1084 MDMin: 80 12:22:15 -1448.100006 0.1304 MDMin: 81 12:22:16 -1448.100008 0.1527 MDMin: 82 12:22:17 -1448.100010 0.1763 MDMin: 83 12:22:17 -1448.100012 0.1898 MDMin: 84 12:22:18 -1448.100015 0.1815 MDMin: 85 12:22:19 -1448.100016 0.1603 MDMin: 86 12:22:20 -1448.100018 0.1323 MDMin: 87 12:22:20 -1448.100019 0.0980 MDMin: 88 12:22:21 -1448.100021 0.0685 MDMin: 89 12:22:22 -1448.100022 0.0519 MDMin: 90 12:22:23 -1448.100024 0.0391 MDMin: 91 12:22:24 -1448.100025 0.0303 MDMin: 92 12:22:24 -1448.100027 0.0326 MDMin: 93 12:22:26 -1448.100028 0.0342 MDMin: 94 12:22:26 -1448.100029 0.0358 MDMin: 95 12:22:27 -1448.100031 0.0380 MDMin: 96 12:22:28 -1448.100033 0.0405 MDMin: 97 12:22:29 -1448.099491 0.2630 MDMin: 98 12:22:29 -1448.099094 0.2873 MDMin: 99 12:22:30 -1448.098229 0.3446 MDMin: 100 12:22:30 -1448.096783 0.3657 MDMin: 101 12:22:31 -1448.094778 0.3502 MDMin: 102 12:22:32 -1448.092617 0.2650 MDMin: 103 12:22:33 -1448.091517 0.3128 MDMin: 104 12:22:34 -1448.091245 0.3558 MDMin: 105 12:22:35 -1448.090636 0.4598 MDMin: 106 12:22:35 -1448.090005 0.5103 MDMin: 107 12:22:36 -1448.089494 0.2702 MDMin: 108 12:22:37 -1448.089309 0.1291 MDMin: 109 12:22:37 -1448.089309 0.1180 MDMin: 110 12:22:38 -1448.089380 0.1379 MDMin: 111 12:22:39 -1448.089460 0.1461 MDMin: 112 12:22:39 -1448.089759 0.1667 MDMin: 113 12:22:40 -1448.090455 0.1937 MDMin: 114 12:22:41 -1448.091624 0.2170 MDMin: 115 12:22:42 -1448.092630 0.2262 MDMin: 116 12:22:42 -1448.093267 0.2289 MDMin: 117 12:22:43 -1448.094465 0.2299 MDMin: 118 12:22:44 -1448.096440 0.2222 MDMin: 119 12:22:45 -1448.098943 0.2009 MDMin: 120 12:22:45 -1448.100441 0.1962 MDMin: 121 12:22:46 -1448.101311 0.2070 MDMin: 122 12:22:47 -1448.103109 0.2304 MDMin: 123 12:22:48 -1448.105918 0.2704 MDMin: 124 12:22:48 -1448.109540 0.3280 MDMin: 125 12:22:49 -1448.112694 0.3814 MDMin: 126 12:22:50 -1448.113729 0.3986 MDMin: 127 12:22:51 -1448.114953 0.4156 MDMin: 128 12:22:51 -1448.116818 0.4302 MDMin: 129 12:22:52 -1448.119058 0.4235 MDMin: 130 12:22:53 -1448.120761 0.3967 MDMin: 131 12:22:54 -1448.121488 0.3799 MDMin: 132 12:22:55 -1448.122730 0.3449 MDMin: 133 12:22:55 -1448.124551 0.2835 MDMin: 134 12:22:56 -1448.126486 0.2139 MDMin: 135 12:22:57 -1448.127185 0.1911 MDMin: 136 12:22:57 -1448.126744 0.3563 MDMin: 137 12:22:58 -1448.125625 0.2985 MDMin: 138 12:23:00 -1448.123433 0.3483 MDMin: 139 12:23:00 -1448.120590 0.4404 MDMin: 140 12:23:01 -1448.117732 0.5265 MDMin: 141 12:23:02 -1448.115098 0.5043 MDMin: 142 12:23:02 -1448.113197 0.3878 MDMin: 143 12:23:03 -1448.113261 0.3605 MDMin: 144 12:23:04 -1448.112241 0.2682 MDMin: 145 12:23:04 -1448.111766 0.2236 MDMin: 146 12:23:05 -1448.111000 0.1635 MDMin: 147 12:23:06 -1448.109915 0.0924 MDMin: 148 12:23:06 -1448.108899 0.0902 MDMin: 149 12:23:07 -1448.108549 0.0928 MDMin: 150 12:23:08 -1448.107968 0.0964 MDMin: 151 12:23:09 -1448.107135 0.1006 MDMin: 152 12:23:10 -1448.106225 0.1027 MDMin: 153 12:23:10 -1448.105718 0.1021 MDMin: 154 12:23:11 -1448.105482 0.1011 MDMin: 155 12:23:12 -1448.104993 0.0980 MDMin: 156 12:23:12 -1448.104299 0.0898 MDMin: 157 12:23:13 -1448.103487 0.0741 MDMin: 158 12:23:14 -1448.102907 0.0779 MDMin: 159 12:23:15 -1448.102843 0.0679 MDMin: 160 12:23:16 -1448.102513 0.0683 MDMin: 161 12:23:17 -1448.102263 0.0686 MDMin: 162 12:23:17 -1448.102064 0.0691 MDMin: 163 12:23:18 -1448.101869 0.0697 MDMin: 164 12:23:19 -1448.101674 0.0705 MDMin: 165 12:23:19 -1448.101498 0.0713 MDMin: 166 12:23:19 -1448.101342 0.0723 MDMin: 167 12:23:20 -1448.101194 0.0734 MDMin: 168 12:23:21 -1448.101053 0.0746 MDMin: 169 12:23:21 -1448.100923 0.0759 MDMin: 170 12:23:22 -1448.100803 0.0849 MDMin: 171 12:23:23 -1448.100691 0.1000 MDMin: 172 12:23:24 -1448.100586 0.1177 MDMin: 173 12:23:24 -1448.100487 0.1381 MDMin: 174 12:23:25 -1448.100395 0.1609 MDMin: 175 12:23:26 -1448.100310 0.1853 MDMin: 176 12:23:27 -1448.100231 0.2093 MDMin: 177 12:23:28 -1448.100158 0.2294 MDMin: 178 12:23:28 -1448.100093 0.2405 MDMin: 179 12:23:29 -1448.100034 0.2370 MDMin: 180 12:23:30 -1448.099986 0.2340 MDMin: 181 12:23:31 -1448.099950 0.2133 MDMin: 182 12:23:32 -1448.099927 0.1713 MDMin: 183 12:23:32 -1448.099910 0.1401 MDMin: 184 12:23:33 -1448.099895 0.1306 MDMin: 185 12:23:34 -1448.099883 0.1193 MDMin: 186 12:23:35 -1448.099877 0.0990 MDMin: 187 12:23:36 -1448.099874 0.0704 MDMin: 188 12:23:36 -1448.099873 0.0571 MDMin: 189 12:23:37 -1448.099877 0.0582 MDMin: 190 12:23:38 -1448.099882 0.0590 MDMin: 191 12:23:38 -1448.099889 0.0598 MDMin: 192 12:23:39 -1448.099900 0.0608 MDMin: 193 12:23:40 -1448.099916 0.0620 MDMin: 194 12:23:41 -1448.099930 0.0628 MDMin: 195 12:23:41 -1448.099943 0.0636 MDMin: 196 12:23:42 -1448.099964 0.0648 MDMin: 197 12:23:43 -1448.099990 0.0661 MDMin: 198 12:23:43 -1448.100009 0.0670 MDMin: 199 12:23:44 -1448.100027 0.0678 MDMin: 200 12:23:45 -1448.100054 0.0690 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1448.379628 Iterations: 15 Function evaluations: 30 Formation Energy: 2.839839999946207 Migration Energy: -0.06122808256895951 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:23:46 -2833.144778 1.4583 MDMin: 1 12:23:47 -2833.371820 1.2212 MDMin: 2 12:23:47 -2833.727666 0.7017 MDMin: 3 12:23:48 -2833.867263 0.3023 MDMin: 4 12:23:49 -2833.904300 0.2171 MDMin: 5 12:23:50 -2833.918765 0.1924 MDMin: 6 12:23:51 -2833.925855 0.1593 MDMin: 7 12:23:51 -2833.931592 0.1362 MDMin: 8 12:23:52 -2833.934040 0.1714 MDMin: 9 12:23:52 -2833.934971 0.1115 MDMin: 10 12:23:53 -2833.936248 0.0989 MDMin: 11 12:23:54 -2833.937006 0.1336 MDMin: 12 12:23:55 -2833.937729 0.1857 MDMin: 13 12:23:56 -2833.938451 0.2623 MDMin: 14 12:23:57 -2833.938980 0.3450 MDMin: 15 12:23:58 -2833.939338 0.4181 MDMin: 16 12:23:59 -2833.939687 0.4938 MDMin: 17 12:23:59 -2833.940049 0.5547 MDMin: 18 12:24:00 -2833.940377 0.5605 MDMin: 19 12:24:01 -2833.940634 0.5131 MDMin: 20 12:24:02 -2833.940826 0.4503 MDMin: 21 12:24:03 -2833.940992 0.3841 MDMin: 22 12:24:04 -2833.941154 0.3135 MDMin: 23 12:24:05 -2833.941298 0.2484 MDMin: 24 12:24:06 -2833.941418 0.1968 MDMin: 25 12:24:07 -2833.941532 0.1517 MDMin: 26 12:24:08 -2833.941646 0.1108 MDMin: 27 12:24:09 -2833.941748 0.0797 MDMin: 28 12:24:10 -2833.941829 0.0584 MDMin: 29 12:24:10 -2833.941908 0.0471 MDMin: 30 12:24:11 -2833.941991 0.0422 MDMin: 31 12:24:12 -2833.942066 0.0419 MDMin: 32 12:24:13 -2833.942124 0.0414 MDMin: 33 12:24:14 -2833.942179 0.0408 MDMin: 34 12:24:14 -2833.942239 0.0399 MDMin: 35 12:24:16 -2833.942297 0.0409 MDMin: 36 12:24:17 -2833.942340 0.0424 MDMin: 37 12:24:18 -2833.942379 0.0441 MDMin: 38 12:24:20 -2833.942422 0.0464 MDMin: 39 12:24:21 -2833.942465 0.0494 MDMin: 40 12:24:21 -2833.942502 0.0533 MDMin: 41 12:24:22 -2833.942530 0.0579 MDMin: 42 12:24:24 -2833.942560 0.0638 MDMin: 43 12:24:25 -2833.942592 0.0719 MDMin: 44 12:24:25 -2833.942622 0.0819 MDMin: 45 12:24:26 -2833.942646 0.0927 MDMin: 46 12:24:27 -2833.942668 0.1048 MDMin: 47 12:24:27 -2833.942690 0.1207 MDMin: 48 12:24:29 -2833.942713 0.1411 MDMin: 49 12:24:30 -2833.942733 0.1644 MDMin: 50 12:24:30 -2833.942751 0.1884 MDMin: 51 12:24:31 -2833.942768 0.2134 MDMin: 52 12:24:32 -2833.942784 0.2393 MDMin: 53 12:24:32 -2833.942801 0.2649 MDMin: 54 12:24:33 -2833.942816 0.3143 MDMin: 55 12:24:34 -2833.942829 0.3550 MDMin: 56 12:24:35 -2833.942842 0.3654 MDMin: 57 12:24:36 -2833.942854 0.3236 MDMin: 58 12:24:37 -2833.942865 0.2508 MDMin: 59 12:24:38 -2833.942875 0.1950 MDMin: 60 12:24:39 -2833.942884 0.1550 MDMin: 61 12:24:40 -2833.942894 0.1255 MDMin: 62 12:24:41 -2833.942904 0.1073 MDMin: 63 12:24:42 -2833.942911 0.0965 MDMin: 64 12:24:43 -2833.942919 0.0850 MDMin: 65 12:24:43 -2833.942927 0.0717 MDMin: 66 12:24:44 -2833.942935 0.0607 MDMin: 67 12:24:45 -2833.942942 0.0534 MDMin: 68 12:24:46 -2833.942948 0.0475 MDMin: 69 12:24:47 -2833.942955 0.0412 MDMin: 70 12:24:48 -2833.942962 0.0351 MDMin: 71 12:24:49 -2833.942968 0.0340 MDMin: 72 12:24:50 -2833.942972 0.0348 MDMin: 73 12:24:51 -2833.942978 0.0359 MDMin: 74 12:24:52 -2833.942984 0.0379 MDMin: 75 12:24:53 -2833.942990 0.0406 MDMin: 76 12:24:53 -2833.942994 0.0433 MDMin: 77 12:24:54 -2833.942998 0.0475 MDMin: 78 12:24:55 -2833.943004 0.0550 MDMin: 79 12:24:56 -2833.943009 0.0662 MDMin: 80 12:24:56 -2833.943013 0.0783 MDMin: 81 12:24:57 -2833.943016 0.0931 MDMin: 82 12:24:58 -2833.943020 0.1161 MDMin: 83 12:24:58 -2833.943025 0.1472 MDMin: 84 12:24:58 -2833.943029 0.1750 MDMin: 85 12:24:59 -2833.943032 0.1890 MDMin: 86 12:25:00 -2833.943035 0.1879 MDMin: 87 12:25:01 -2833.943039 0.1671 MDMin: 88 12:25:02 -2833.943042 0.1313 MDMin: 89 12:25:03 -2833.943045 0.1007 MDMin: 90 12:25:04 -2833.943048 0.0771 MDMin: 91 12:25:05 -2833.943051 0.0537 MDMin: 92 12:25:06 -2833.943054 0.0354 MDMin: 93 12:25:06 -2833.943056 0.0352 MDMin: 94 12:25:07 -2833.943058 0.0365 MDMin: 95 12:25:08 -2833.943061 0.0384 MDMin: 96 12:25:09 -2833.943064 0.0407 MDMin: 97 12:25:09 -2833.942085 0.2686 MDMin: 98 12:25:10 -2833.941695 0.2971 MDMin: 99 12:25:11 -2833.940844 0.3546 MDMin: 100 12:25:12 -2833.939422 0.3744 MDMin: 101 12:25:12 -2833.937453 0.3525 MDMin: 102 12:25:13 -2833.935311 0.2555 MDMin: 103 12:25:14 -2833.934205 0.3104 MDMin: 104 12:25:15 -2833.933947 0.3539 MDMin: 105 12:25:16 -2833.933371 0.4612 MDMin: 106 12:25:17 -2833.932796 0.5043 MDMin: 107 12:25:18 -2833.932364 0.2874 MDMin: 108 12:25:19 -2833.932252 0.1430 MDMin: 109 12:25:20 -2833.932275 0.1489 MDMin: 110 12:25:21 -2833.932435 0.1703 MDMin: 111 12:25:22 -2833.932557 0.1787 MDMin: 112 12:25:23 -2833.932962 0.1984 MDMin: 113 12:25:24 -2833.933834 0.2211 MDMin: 114 12:25:25 -2833.935282 0.2342 MDMin: 115 12:25:25 -2833.936571 0.2330 MDMin: 116 12:25:26 -2833.937247 0.2299 MDMin: 117 12:25:27 -2833.938632 0.2205 MDMin: 118 12:25:28 -2833.940971 0.1979 MDMin: 119 12:25:29 -2833.944164 0.2005 MDMin: 120 12:25:29 -2833.946196 0.2256 MDMin: 121 12:25:30 -2833.946911 0.2357 MDMin: 122 12:25:31 -2833.948888 0.2643 MDMin: 123 12:25:32 -2833.951512 0.3059 MDMin: 124 12:25:33 -2833.953918 0.3476 MDMin: 125 12:25:33 -2833.955306 0.3729 MDMin: 126 12:25:34 -2833.956706 0.3969 MDMin: 127 12:25:34 -2833.958610 0.4231 MDMin: 128 12:25:36 -2833.960786 0.4378 MDMin: 129 12:25:37 -2833.962537 0.4323 MDMin: 130 12:25:38 -2833.963636 0.4194 MDMin: 131 12:25:39 -2833.964939 0.3949 MDMin: 132 12:25:40 -2833.966613 0.3509 MDMin: 133 12:25:42 -2833.968204 0.3007 MDMin: 134 12:25:43 -2833.969124 0.2709 MDMin: 135 12:25:44 -2833.970070 0.2402 MDMin: 136 12:25:45 -2833.971372 0.1989 MDMin: 137 12:25:45 -2833.970359 0.3383 MDMin: 138 12:25:46 -2833.969352 0.3100 MDMin: 139 12:25:47 -2833.967319 0.3588 MDMin: 140 12:25:47 -2833.964553 0.4477 MDMin: 141 12:25:48 -2833.961771 0.5298 MDMin: 142 12:25:49 -2833.959770 0.5367 MDMin: 143 12:25:51 -2833.959460 0.5169 MDMin: 144 12:25:51 -2833.958456 0.4629 MDMin: 145 12:25:52 -2833.956973 0.3463 MDMin: 146 12:25:54 -2833.955230 0.2132 MDMin: 147 12:25:55 -2833.955126 0.1762 MDMin: 148 12:25:55 -2833.954447 0.1309 MDMin: 149 12:25:56 -2833.953389 0.0913 MDMin: 150 12:25:57 -2833.952143 0.0926 MDMin: 151 12:25:57 -2833.951638 0.0924 MDMin: 152 12:25:58 -2833.951376 0.0920 MDMin: 153 12:25:59 -2833.950731 0.0905 MDMin: 154 12:26:00 -2833.949801 0.0861 MDMin: 155 12:26:00 -2833.948664 0.0764 MDMin: 156 12:26:01 -2833.947531 0.0690 MDMin: 157 12:26:02 -2833.947258 0.0692 MDMin: 158 12:26:03 -2833.947144 0.0692 MDMin: 159 12:26:03 -2833.946800 0.0691 MDMin: 160 12:26:05 -2833.946342 0.0749 MDMin: 161 12:26:06 -2833.945913 0.1292 MDMin: 162 12:26:06 -2833.945653 0.0702 MDMin: 163 12:26:07 -2833.945459 0.0758 MDMin: 164 12:26:08 -2833.945217 0.0916 MDMin: 165 12:26:08 -2833.944961 0.1386 MDMin: 166 12:26:09 -2833.944755 0.1358 MDMin: 167 12:26:09 -2833.944571 0.1589 MDMin: 168 12:26:10 -2833.944398 0.1818 MDMin: 169 12:26:11 -2833.944230 0.2015 MDMin: 170 12:26:11 -2833.944069 0.2125 MDMin: 171 12:26:12 -2833.943918 0.2119 MDMin: 172 12:26:13 -2833.943789 0.2144 MDMin: 173 12:26:14 -2833.943690 0.1982 MDMin: 174 12:26:15 -2833.943608 0.1768 MDMin: 175 12:26:15 -2833.943527 0.1629 MDMin: 176 12:26:16 -2833.943450 0.1465 MDMin: 177 12:26:17 -2833.943384 0.1252 MDMin: 178 12:26:17 -2833.943329 0.0971 MDMin: 179 12:26:17 -2833.943275 0.0853 MDMin: 180 12:26:18 -2833.943223 0.0850 MDMin: 181 12:26:19 -2833.943179 0.0843 MDMin: 182 12:26:19 -2833.943143 0.0828 MDMin: 183 12:26:20 -2833.943107 0.0805 MDMin: 184 12:26:20 -2833.943074 0.0772 MDMin: 185 12:26:21 -2833.943047 0.0735 MDMin: 186 12:26:21 -2833.943026 0.0697 MDMin: 187 12:26:22 -2833.943007 0.0665 MDMin: 188 12:26:23 -2833.942989 0.0680 MDMin: 189 12:26:23 -2833.942977 0.0693 MDMin: 190 12:26:24 -2833.942969 0.0705 MDMin: 191 12:26:24 -2833.942962 0.0718 MDMin: 192 12:26:25 -2833.942958 0.0734 MDMin: 193 12:26:25 -2833.942957 0.0747 MDMin: 194 12:26:26 -2833.942959 0.0759 MDMin: 195 12:26:27 -2833.942963 0.0774 MDMin: 196 12:26:27 -2833.942970 0.0790 MDMin: 197 12:26:28 -2833.942978 0.0804 MDMin: 198 12:26:29 -2833.942987 0.0817 MDMin: 199 12:26:30 -2833.942999 0.0832 MDMin: 200 12:26:30 -2833.943015 0.0850 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2834.226073 Iterations: 15 Function evaluations: 30 Formation Energy: 2.8398399999464345 Migration Energy: -0.06575355091990787 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [3, -0.0617326496435453, 2.83983999994598] [4, -0.06122808256895951, 2.839839999946207] [5, -0.06575355091990787, 2.8398399999464345] [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: [-0.0617326496435453, -0.06122808256895951] Fitting Results: (array([-0.06085988, -0.02356465]), 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: [-0.06122808256895951, -0.06575355091990787] Fitting Results: (array([-0.07050158, 0.59350405]), 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: [-0.0617326496435453, -0.06122808256895951, -0.06575355091990787] Fitting Results: (array([-0.06499347, 0.10329571]), array([7.46446494e-06]), 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: [2.83983999994598, 2.839839999946207] Fitting Results: (array([ 2.83984000e+00, -1.06178841e-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: [2.839839999946207, 2.8398399999464345] Fitting Results: (array([ 2.83984000e+00, -2.98163296e-11]), 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: [2.83983999994598, 2.839839999946207, 2.8398399999464345] Fitting Results: (array([ 2.83984000e+00, -1.45547386e-11]), array([7.23795963e-27]), 2, array([1.73240492, 0.02128544])) Vacancy Migration Energy: [-0.07050158328811594, 0.005508112753525321] Vacancy Formation Energy: [2.8398399999466717, 1.6830981053317373e-13] 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" -0.07050158328811594 "source-unit" "eV" "source-std-uncert-value" 0.005508112753525321 } "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" 5.457114830613136 "source-unit" "angstrom" } "host-b" { "source-value" 5.457114830613136 "source-unit" "angstrom" } "host-c" { "source-value" 5.457114830613136 "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" 2.8398399999466717 "source-unit" "eV" "source-std-uncert-value" 1.6830981053317373e-13 } "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" 5.457114830613136 "source-unit" "angstrom" } "host-b" { "source-value" 5.457114830613136 "source-unit" "angstrom" } "host-c" { "source-value" 5.457114830613136 "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" -22.718719999566556 "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" 5.457114830613136 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.457114830613136 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.457114830613136 "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" ] } } ]