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 Morse_Shifted_GirifalcoWeizer_1959MedCutoff_W__MO_390128289865_004 bcc [3.1555768325924873] 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 12:11:10 -2167.118704 3.9840 MDMin: 1 12:11:10 -2168.313464 1.1647 MDMin: 2 12:11:10 -2168.630245 1.4584 MDMin: 3 12:11:10 -2168.822594 1.0579 MDMin: 4 12:11:10 -2169.014153 0.4007 MDMin: 5 12:11:11 -2169.062537 0.2800 MDMin: 6 12:11:11 -2169.075390 0.5046 MDMin: 7 12:11:11 -2169.060041 0.5684 MDMin: 8 12:11:11 -2169.137345 0.2342 MDMin: 9 12:11:11 -2169.153959 0.1473 MDMin: 10 12:11:11 -2169.159252 0.1726 MDMin: 11 12:11:11 -2169.136220 0.3214 MDMin: 12 12:11:11 -2169.158575 0.2253 MDMin: 13 12:11:12 -2169.175428 0.0862 MDMin: 14 12:11:12 -2169.178807 0.0818 MDMin: 15 12:11:13 -2169.177587 0.0942 MDMin: 16 12:11:13 -2169.169357 0.1716 MDMin: 17 12:11:14 -2169.178190 0.1039 MDMin: 18 12:11:14 -2169.183337 0.0551 MDMin: 19 12:11:15 -2169.183696 0.0570 MDMin: 20 12:11:15 -2169.181792 0.0803 MDMin: 21 12:11:16 -2169.181478 0.0846 MDMin: 22 12:11:16 -2169.184756 0.0521 MDMin: 23 12:11:17 -2169.185618 0.0500 MDMin: 24 12:11:17 -2169.185625 0.0501 MDMin: 25 12:11:18 -2169.185368 0.0751 MDMin: 26 12:11:18 -2169.185754 0.0764 MDMin: 27 12:11:19 -2169.186174 0.0448 MDMin: 28 12:11:19 -2169.186289 0.0426 MDMin: 29 12:11:20 -2169.186359 0.0398 MDMin: 30 12:11:20 -2169.186421 0.0495 MDMin: 31 12:11:21 -2169.186462 0.0553 MDMin: 32 12:11:21 -2169.186502 0.0416 MDMin: 33 12:11:22 -2169.186531 0.0357 MDMin: 34 12:11:22 -2169.186560 0.0315 MDMin: 35 12:11:23 -2169.186584 0.0361 MDMin: 36 12:11:23 -2169.186611 0.0388 MDMin: 37 12:11:24 -2169.186631 0.0373 MDMin: 38 12:11:25 -2169.186645 0.0291 MDMin: 39 12:11:25 -2169.186656 0.0255 MDMin: 40 12:11:26 -2169.186673 0.0266 MDMin: 41 12:11:26 -2169.186688 0.0297 MDMin: 42 12:11:27 -2169.186698 0.0302 MDMin: 43 12:11:27 -2169.186707 0.0236 MDMin: 44 12:11:28 -2169.186714 0.0212 MDMin: 45 12:11:29 -2169.186721 0.0202 MDMin: 46 12:11:29 -2169.186729 0.0226 MDMin: 47 12:11:30 -2169.186737 0.0227 MDMin: 48 12:11:31 -2169.186743 0.0211 MDMin: 49 12:11:32 -2169.186746 0.0171 MDMin: 50 12:11:32 -2169.186750 0.0165 MDMin: 51 12:11:33 -2169.186756 0.0165 MDMin: 52 12:11:33 -2169.186761 0.0197 MDMin: 53 12:11:34 -2169.186764 0.0175 MDMin: 54 12:11:35 -2169.186767 0.0140 MDMin: 55 12:11:36 -2169.186770 0.0122 MDMin: 56 12:11:37 -2169.186772 0.0128 MDMin: 57 12:11:37 -2169.186776 0.0159 MDMin: 58 12:11:38 -2169.186779 0.0164 MDMin: 59 12:11:38 -2169.186781 0.0111 MDMin: 60 12:11:39 -2169.186783 0.0103 MDMin: 61 12:11:40 -2169.186785 0.0098 MDMin: 62 12:11:41 -2169.186788 0.0131 MDMin: 63 12:11:41 -2169.186790 0.0133 MDMin: 64 12:11:42 -2169.186791 0.0090 MDMin: 65 12:11:43 -2169.186793 0.0084 MDMin: 66 12:11:44 -2169.186795 0.0084 MDMin: 67 12:11:45 -2169.186797 0.0099 MDMin: 68 12:11:45 -2169.186799 0.0111 MDMin: 69 12:11:46 -2169.186800 0.0075 MDMin: 70 12:11:47 -2169.186801 0.0075 MDMin: 71 12:11:47 -2169.186803 0.0072 MDMin: 72 12:11:48 -2169.186805 0.0082 MDMin: 73 12:11:49 -2169.186806 0.0093 MDMin: 74 12:11:50 -2169.186808 0.0067 MDMin: 75 12:11:51 -2169.186809 0.0065 MDMin: 76 12:11:52 -2169.186810 0.0063 MDMin: 77 12:11:53 -2169.186812 0.0072 MDMin: 78 12:11:54 -2169.186813 0.0078 MDMin: 79 12:11:55 -2169.186814 0.0059 MDMin: 80 12:11:55 -2169.186816 0.0057 MDMin: 81 12:11:56 -2169.186817 0.0056 MDMin: 82 12:11:57 -2169.186818 0.0060 MDMin: 83 12:11:58 -2169.186820 0.0073 MDMin: 84 12:11:58 -2169.186821 0.0051 MDMin: 85 12:11:59 -2169.186822 0.0050 MDMin: 86 12:11:59 -2169.186823 0.0049 MDMin: 87 12:12:00 -2169.186825 0.0056 MDMin: 88 12:12:01 -2169.186827 0.0062 MDMin: 89 12:12:01 -2169.186828 0.0046 MDMin: 90 12:12:02 -2169.186829 0.0044 MDMin: 91 12:12:02 -2169.186830 0.0044 MDMin: 92 12:12:03 -2169.186832 0.0048 MDMin: 93 12:12:04 -2169.186833 0.0057 MDMin: 94 12:12:04 -2169.186834 0.0041 MDMin: 95 12:12:05 -2169.186835 0.0040 MDMin: 96 12:12:05 -2169.186836 0.0039 MDMin: 97 12:12:07 -2169.186838 0.0045 MDMin: 98 12:12:08 -2169.186839 0.0050 MDMin: 99 12:12:09 -2169.186840 0.0037 MDMin: 100 12:12:09 -2169.186841 0.0035 MDMin: 101 12:12:10 -2169.186843 0.0035 MDMin: 102 12:12:10 -2169.186844 0.0039 MDMin: 103 12:12:11 -2169.186846 0.0045 MDMin: 104 12:12:12 -2169.186846 0.0032 MDMin: 105 12:12:13 -2169.186848 0.0031 MDMin: 106 12:12:14 -2169.186849 0.0031 MDMin: 107 12:12:14 -2169.186850 0.0037 MDMin: 108 12:12:15 -2169.186852 0.0040 MDMin: 109 12:12:16 -2169.186853 0.0029 MDMin: 110 12:12:17 -2169.186854 0.0028 MDMin: 111 12:12:17 -2169.186855 0.0028 MDMin: 112 12:12:18 -2169.186857 0.0032 MDMin: 113 12:12:18 -2169.186858 0.0036 MDMin: 114 12:12:19 -2169.186859 0.0026 MDMin: 115 12:12:20 -2169.186860 0.0025 MDMin: 116 12:12:20 -2169.186861 0.0025 MDMin: 117 12:12:21 -2169.186863 0.0030 MDMin: 118 12:12:21 -2169.186864 0.0033 MDMin: 119 12:12:22 -2169.186865 0.0024 MDMin: 120 12:12:22 -2169.186866 0.0024 MDMin: 121 12:12:23 -2169.186868 0.0024 MDMin: 122 12:12:23 -2169.186869 0.0027 MDMin: 123 12:12:24 -2169.186871 0.0029 MDMin: 124 12:12:25 -2169.186872 0.0023 MDMin: 125 12:12:26 -2169.186873 0.0024 MDMin: 126 12:12:27 -2169.186874 0.0023 MDMin: 127 12:12:28 -2169.186876 0.0025 MDMin: 128 12:12:28 -2169.186877 0.0025 MDMin: 129 12:12:30 -2169.186878 0.0024 MDMin: 130 12:12:30 -2169.186879 0.0023 MDMin: 131 12:12:31 -2169.186880 0.0024 MDMin: 132 12:12:31 -2169.186882 0.0023 MDMin: 133 12:12:32 -2169.186883 0.0024 MDMin: 134 12:12:32 -2169.186884 0.0023 MDMin: 135 12:12:33 -2169.186885 0.0023 MDMin: 136 12:12:34 -2169.186887 0.0023 MDMin: 137 12:12:34 -2169.186888 0.0024 MDMin: 138 12:12:35 -2169.186889 0.0022 MDMin: 139 12:12:35 -2169.186890 0.0023 MDMin: 140 12:12:36 -2169.186891 0.0023 MDMin: 141 12:12:37 -2169.186893 0.0023 MDMin: 142 12:12:38 -2169.186894 0.0027 MDMin: 143 12:12:38 -2169.186895 0.0023 MDMin: 144 12:12:39 -2169.186896 0.0022 MDMin: 145 12:12:40 -2169.186897 0.0023 MDMin: 146 12:12:41 -2169.186899 0.0022 MDMin: 147 12:12:42 -2169.186900 0.0023 MDMin: 148 12:12:42 -2169.186901 0.0022 MDMin: 149 12:12:43 -2169.186902 0.0022 MDMin: 150 12:12:43 -2169.186903 0.0022 MDMin: 151 12:12:44 -2169.186905 0.0022 MDMin: 152 12:12:44 -2169.186906 0.0021 MDMin: 153 12:12:45 -2169.186907 0.0022 MDMin: 154 12:12:46 -2169.186908 0.0021 MDMin: 155 12:12:47 -2169.186909 0.0022 MDMin: 156 12:12:48 -2169.186910 0.0021 MDMin: 157 12:12:48 -2169.186912 0.0022 MDMin: 158 12:12:49 -2169.186913 0.0021 MDMin: 159 12:12:49 -2169.186914 0.0022 MDMin: 160 12:12:49 -2169.186915 0.0021 MDMin: 161 12:12:50 -2169.186916 0.0021 MDMin: 162 12:12:50 -2169.186918 0.0021 MDMin: 163 12:12:50 -2169.186919 0.0021 MDMin: 164 12:12:51 -2169.186920 0.0021 MDMin: 165 12:12:52 -2169.186921 0.0021 MDMin: 166 12:12:53 -2169.186922 0.0020 MDMin: 167 12:12:53 -2169.186923 0.0021 MDMin: 168 12:12:54 -2169.186925 0.0026 MDMin: 169 12:12:54 -2169.186926 0.0021 MDMin: 170 12:12:55 -2169.186926 0.0020 MDMin: 171 12:12:56 -2169.186928 0.0020 MDMin: 172 12:12:57 -2169.186929 0.0020 MDMin: 173 12:12:57 -2169.186930 0.0020 MDMin: 174 12:12:58 -2169.186931 0.0020 MDMin: 175 12:12:58 -2169.186932 0.0020 MDMin: 176 12:12:59 -2169.186933 0.0020 MDMin: 177 12:13:00 -2169.186934 0.0020 MDMin: 178 12:13:01 -2169.186936 0.0019 MDMin: 179 12:13:01 -2169.186937 0.0020 MDMin: 180 12:13:02 -2169.186938 0.0019 MDMin: 181 12:13:02 -2169.186939 0.0019 MDMin: 182 12:13:03 -2169.186940 0.0019 MDMin: 183 12:13:04 -2169.186941 0.0019 MDMin: 184 12:13:04 -2169.186942 0.0019 MDMin: 185 12:13:05 -2169.186943 0.0019 MDMin: 186 12:13:05 -2169.186944 0.0019 MDMin: 187 12:13:06 -2169.186946 0.0019 MDMin: 188 12:13:06 -2169.186947 0.0019 MDMin: 189 12:13:07 -2169.186948 0.0019 MDMin: 190 12:13:08 -2169.186949 0.0018 MDMin: 191 12:13:09 -2169.186950 0.0019 MDMin: 192 12:13:09 -2169.186951 0.0018 MDMin: 193 12:13:10 -2169.186952 0.0018 MDMin: 194 12:13:10 -2169.186953 0.0018 MDMin: 195 12:13:11 -2169.186954 0.0018 MDMin: 196 12:13:12 -2169.186955 0.0018 MDMin: 197 12:13:12 -2169.186957 0.0018 MDMin: 198 12:13:13 -2169.186957 0.0018 MDMin: 199 12:13:14 -2169.186958 0.0018 MDMin: 200 12:13:14 -2169.186960 0.0018 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2169.182984 Iterations: 15 Function evaluations: 30 Formation Energy: 6.25269436602548 Migration Energy: 0.9275402501343706 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:13:17 -3757.965590 4.0082 MDMin: 1 12:13:18 -3759.169785 1.1654 MDMin: 2 12:13:19 -3759.477812 1.5031 MDMin: 3 12:13:20 -3759.677453 1.0649 MDMin: 4 12:13:20 -3759.868293 0.4098 MDMin: 5 12:13:21 -3759.917670 0.2782 MDMin: 6 12:13:22 -3759.935471 0.4649 MDMin: 7 12:13:23 -3759.908227 0.5730 MDMin: 8 12:13:23 -3759.987635 0.2915 MDMin: 9 12:13:24 -3760.013376 0.1424 MDMin: 10 12:13:25 -3760.019139 0.1615 MDMin: 11 12:13:26 -3760.007057 0.2384 MDMin: 12 12:13:27 -3760.019390 0.2066 MDMin: 13 12:13:28 -3760.038498 0.0919 MDMin: 14 12:13:28 -3760.043157 0.0834 MDMin: 15 12:13:29 -3760.041697 0.0984 MDMin: 16 12:13:30 -3760.033464 0.1637 MDMin: 17 12:13:30 -3760.043682 0.1013 MDMin: 18 12:13:31 -3760.050089 0.0559 MDMin: 19 12:13:32 -3760.050916 0.0509 MDMin: 20 12:13:33 -3760.048721 0.0823 MDMin: 21 12:13:34 -3760.047771 0.0881 MDMin: 22 12:13:35 -3760.052146 0.0503 MDMin: 23 12:13:36 -3760.053636 0.0372 MDMin: 24 12:13:37 -3760.053581 0.0369 MDMin: 25 12:13:37 -3760.052845 0.0594 MDMin: 26 12:13:38 -3760.053475 0.0664 MDMin: 27 12:13:39 -3760.054455 0.0395 MDMin: 28 12:13:40 -3760.054706 0.0282 MDMin: 29 12:13:41 -3760.054801 0.0303 MDMin: 30 12:13:42 -3760.054871 0.0412 MDMin: 31 12:13:42 -3760.054935 0.0505 MDMin: 32 12:13:42 -3760.054991 0.0393 MDMin: 33 12:13:42 -3760.055029 0.0278 MDMin: 34 12:13:42 -3760.055056 0.0230 MDMin: 35 12:13:43 -3760.055086 0.0233 MDMin: 36 12:13:43 -3760.055112 0.0337 MDMin: 37 12:13:45 -3760.055130 0.0348 MDMin: 38 12:13:45 -3760.055140 0.0282 MDMin: 39 12:13:46 -3760.055151 0.0197 MDMin: 40 12:13:47 -3760.055161 0.0195 MDMin: 41 12:13:48 -3760.055173 0.0196 MDMin: 42 12:13:49 -3760.055181 0.0264 MDMin: 43 12:13:50 -3760.055187 0.0243 MDMin: 44 12:13:51 -3760.055192 0.0177 MDMin: 45 12:13:52 -3760.055197 0.0160 MDMin: 46 12:13:52 -3760.055202 0.0162 MDMin: 47 12:13:53 -3760.055206 0.0177 MDMin: 48 12:13:54 -3760.055210 0.0200 MDMin: 49 12:13:55 -3760.055213 0.0171 MDMin: 50 12:13:56 -3760.055216 0.0141 MDMin: 51 12:13:57 -3760.055218 0.0126 MDMin: 52 12:13:58 -3760.055221 0.0132 MDMin: 53 12:13:59 -3760.055223 0.0168 MDMin: 54 12:14:00 -3760.055225 0.0164 MDMin: 55 12:14:00 -3760.055227 0.0114 MDMin: 56 12:14:01 -3760.055228 0.0112 MDMin: 57 12:14:01 -3760.055230 0.0101 MDMin: 58 12:14:02 -3760.055233 0.0129 MDMin: 59 12:14:03 -3760.055234 0.0148 MDMin: 60 12:14:04 -3760.055236 0.0112 MDMin: 61 12:14:05 -3760.055237 0.0091 MDMin: 62 12:14:06 -3760.055238 0.0090 MDMin: 63 12:14:07 -3760.055240 0.0092 MDMin: 64 12:14:08 -3760.055242 0.0118 MDMin: 65 12:14:08 -3760.055243 0.0108 MDMin: 66 12:14:09 -3760.055244 0.0081 MDMin: 67 12:14:09 -3760.055245 0.0078 MDMin: 68 12:14:10 -3760.055246 0.0077 MDMin: 69 12:14:10 -3760.055248 0.0099 MDMin: 70 12:14:11 -3760.055249 0.0101 MDMin: 71 12:14:11 -3760.055250 0.0070 MDMin: 72 12:14:12 -3760.055251 0.0070 MDMin: 73 12:14:12 -3760.055253 0.0067 MDMin: 74 12:14:13 -3760.055254 0.0077 MDMin: 75 12:14:13 -3760.055256 0.0086 MDMin: 76 12:14:14 -3760.055257 0.0064 MDMin: 77 12:14:16 -3760.055257 0.0060 MDMin: 78 12:14:17 -3760.055259 0.0060 MDMin: 79 12:14:17 -3760.055260 0.0058 MDMin: 80 12:14:19 -3760.055261 0.0071 MDMin: 81 12:14:20 -3760.055262 0.0061 MDMin: 82 12:14:22 -3760.055263 0.0054 MDMin: 83 12:14:22 -3760.055264 0.0052 MDMin: 84 12:14:24 -3760.055266 0.0051 MDMin: 85 12:14:24 -3760.055267 0.0064 MDMin: 86 12:14:26 -3760.055268 0.0058 MDMin: 87 12:14:28 -3760.055269 0.0047 MDMin: 88 12:14:29 -3760.055270 0.0046 MDMin: 89 12:14:30 -3760.055271 0.0045 MDMin: 90 12:14:30 -3760.055272 0.0056 MDMin: 91 12:14:31 -3760.055274 0.0059 MDMin: 92 12:14:32 -3760.055275 0.0042 MDMin: 93 12:14:33 -3760.055275 0.0040 MDMin: 94 12:14:34 -3760.055276 0.0039 MDMin: 95 12:14:35 -3760.055278 0.0048 MDMin: 96 12:14:37 -3760.055279 0.0052 MDMin: 97 12:14:38 -3760.055280 0.0037 MDMin: 98 12:14:39 -3760.055281 0.0035 MDMin: 99 12:14:39 -3760.055282 0.0035 MDMin: 100 12:14:40 -3760.055283 0.0038 MDMin: 101 12:14:40 -3760.055285 0.0046 MDMin: 102 12:14:42 -3760.055286 0.0035 MDMin: 103 12:14:42 -3760.055286 0.0031 MDMin: 104 12:14:42 -3760.055287 0.0030 MDMin: 105 12:14:43 -3760.055289 0.0032 MDMin: 106 12:14:43 -3760.055290 0.0040 MDMin: 107 12:14:44 -3760.055291 0.0034 MDMin: 108 12:14:44 -3760.055292 0.0027 MDMin: 109 12:14:45 -3760.055293 0.0027 MDMin: 110 12:14:46 -3760.055294 0.0026 MDMin: 111 12:14:47 -3760.055295 0.0036 MDMin: 112 12:14:48 -3760.055296 0.0032 MDMin: 113 12:14:49 -3760.055297 0.0024 MDMin: 114 12:14:50 -3760.055298 0.0023 MDMin: 115 12:14:51 -3760.055299 0.0023 MDMin: 116 12:14:51 -3760.055300 0.0032 MDMin: 117 12:14:52 -3760.055302 0.0032 MDMin: 118 12:14:53 -3760.055303 0.0021 MDMin: 119 12:14:54 -3760.055303 0.0021 MDMin: 120 12:14:55 -3760.055305 0.0020 MDMin: 121 12:14:56 -3760.055306 0.0030 MDMin: 122 12:14:56 -3760.055307 0.0031 MDMin: 123 12:14:58 -3760.055308 0.0020 MDMin: 124 12:14:59 -3760.055309 0.0019 MDMin: 125 12:15:00 -3760.055310 0.0020 MDMin: 126 12:15:01 -3760.055312 0.0024 MDMin: 127 12:15:01 -3760.055313 0.0026 MDMin: 128 12:15:02 -3760.055314 0.0019 MDMin: 129 12:15:03 -3760.055315 0.0020 MDMin: 130 12:15:03 -3760.055316 0.0019 MDMin: 131 12:15:03 -3760.055317 0.0021 MDMin: 132 12:15:04 -3760.055318 0.0024 MDMin: 133 12:15:04 -3760.055319 0.0020 MDMin: 134 12:15:04 -3760.055320 0.0019 MDMin: 135 12:15:05 -3760.055321 0.0019 MDMin: 136 12:15:06 -3760.055322 0.0019 MDMin: 137 12:15:08 -3760.055324 0.0021 MDMin: 138 12:15:09 -3760.055325 0.0019 MDMin: 139 12:15:09 -3760.055326 0.0019 MDMin: 140 12:15:10 -3760.055327 0.0019 MDMin: 141 12:15:11 -3760.055328 0.0019 MDMin: 142 12:15:12 -3760.055329 0.0019 MDMin: 143 12:15:13 -3760.055330 0.0019 MDMin: 144 12:15:13 -3760.055331 0.0018 MDMin: 145 12:15:14 -3760.055332 0.0019 MDMin: 146 12:15:15 -3760.055334 0.0018 MDMin: 147 12:15:16 -3760.055335 0.0019 MDMin: 148 12:15:17 -3760.055336 0.0018 MDMin: 149 12:15:18 -3760.055336 0.0019 MDMin: 150 12:15:18 -3760.055337 0.0018 MDMin: 151 12:15:19 -3760.055338 0.0019 MDMin: 152 12:15:20 -3760.055340 0.0018 MDMin: 153 12:15:20 -3760.055341 0.0018 MDMin: 154 12:15:21 -3760.055342 0.0018 MDMin: 155 12:15:22 -3760.055343 0.0018 MDMin: 156 12:15:23 -3760.055344 0.0017 MDMin: 157 12:15:24 -3760.055345 0.0018 MDMin: 158 12:15:25 -3760.055346 0.0017 MDMin: 159 12:15:26 -3760.055347 0.0018 MDMin: 160 12:15:27 -3760.055348 0.0017 MDMin: 161 12:15:28 -3760.055349 0.0019 MDMin: 162 12:15:28 -3760.055351 0.0017 MDMin: 163 12:15:29 -3760.055352 0.0017 MDMin: 164 12:15:30 -3760.055352 0.0017 MDMin: 165 12:15:30 -3760.055353 0.0018 MDMin: 166 12:15:31 -3760.055355 0.0017 MDMin: 167 12:15:32 -3760.055356 0.0017 MDMin: 168 12:15:33 -3760.055357 0.0017 MDMin: 169 12:15:33 -3760.055358 0.0017 MDMin: 170 12:15:34 -3760.055359 0.0018 MDMin: 171 12:15:35 -3760.055360 0.0017 MDMin: 172 12:15:35 -3760.055361 0.0016 MDMin: 173 12:15:36 -3760.055362 0.0017 MDMin: 174 12:15:37 -3760.055363 0.0016 MDMin: 175 12:15:38 -3760.055364 0.0018 MDMin: 176 12:15:39 -3760.055365 0.0016 MDMin: 177 12:15:39 -3760.055366 0.0016 MDMin: 178 12:15:40 -3760.055367 0.0016 MDMin: 179 12:15:41 -3760.055368 0.0018 MDMin: 180 12:15:42 -3760.055370 0.0015 MDMin: 181 12:15:42 -3760.055371 0.0016 MDMin: 182 12:15:43 -3760.055372 0.0015 MDMin: 183 12:15:44 -3760.055372 0.0017 MDMin: 184 12:15:45 -3760.055374 0.0015 MDMin: 185 12:15:46 -3760.055375 0.0016 MDMin: 186 12:15:47 -3760.055376 0.0015 MDMin: 187 12:15:48 -3760.055377 0.0015 MDMin: 188 12:15:48 -3760.055378 0.0018 MDMin: 189 12:15:49 -3760.055379 0.0015 MDMin: 190 12:15:50 -3760.055380 0.0015 MDMin: 191 12:15:51 -3760.055381 0.0015 MDMin: 192 12:15:52 -3760.055382 0.0018 MDMin: 193 12:15:53 -3760.055383 0.0015 MDMin: 194 12:15:54 -3760.055384 0.0015 MDMin: 195 12:15:54 -3760.055385 0.0015 MDMin: 196 12:15:55 -3760.055386 0.0017 MDMin: 197 12:15:55 -3760.055387 0.0015 MDMin: 198 12:15:56 -3760.055388 0.0014 MDMin: 199 12:15:57 -3760.055389 0.0014 MDMin: 200 12:15:57 -3760.055390 0.0014 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3760.051437 Iterations: 15 Function evaluations: 30 Formation Energy: 6.163090302546607 Migration Energy: 0.9041359261091202 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 12:16:02 -5978.080664 4.0236 MDMin: 1 12:16:02 -5979.291359 1.1668 MDMin: 2 12:16:03 -5979.594547 1.5325 MDMin: 3 12:16:04 -5979.798622 1.0737 MDMin: 4 12:16:05 -5979.990504 0.4166 MDMin: 5 12:16:06 -5980.040345 0.2753 MDMin: 6 12:16:07 -5980.061026 0.4586 MDMin: 7 12:16:07 -5980.031383 0.5938 MDMin: 8 12:16:08 -5980.110801 0.3132 MDMin: 9 12:16:09 -5980.137822 0.1397 MDMin: 10 12:16:10 -5980.144373 0.1779 MDMin: 11 12:16:10 -5980.131432 0.2833 MDMin: 12 12:16:11 -5980.144593 0.2485 MDMin: 13 12:16:12 -5980.165614 0.0950 MDMin: 14 12:16:12 -5980.170305 0.0797 MDMin: 15 12:16:13 -5980.168258 0.1238 MDMin: 16 12:16:13 -5980.160596 0.1935 MDMin: 17 12:16:14 -5980.173244 0.1079 MDMin: 18 12:16:15 -5980.179435 0.0534 MDMin: 19 12:16:16 -5980.179711 0.0610 MDMin: 20 12:16:17 -5980.175836 0.1128 MDMin: 21 12:16:18 -5980.177352 0.1009 MDMin: 22 12:16:18 -5980.182861 0.0444 MDMin: 23 12:16:19 -5980.184001 0.0368 MDMin: 24 12:16:20 -5980.183823 0.0501 MDMin: 25 12:16:21 -5980.182979 0.0796 MDMin: 26 12:16:22 -5980.184256 0.0786 MDMin: 27 12:16:23 -5980.185354 0.0432 MDMin: 28 12:16:24 -5980.185658 0.0300 MDMin: 29 12:16:25 -5980.185813 0.0352 MDMin: 30 12:16:26 -5980.185949 0.0493 MDMin: 31 12:16:26 -5980.186063 0.0567 MDMin: 32 12:16:27 -5980.186160 0.0389 MDMin: 33 12:16:28 -5980.186224 0.0263 MDMin: 34 12:16:29 -5980.186287 0.0221 MDMin: 35 12:16:30 -5980.186350 0.0282 MDMin: 36 12:16:30 -5980.186408 0.0386 MDMin: 37 12:16:31 -5980.186446 0.0342 MDMin: 38 12:16:32 -5980.186477 0.0234 MDMin: 39 12:16:33 -5980.186503 0.0162 MDMin: 40 12:16:34 -5980.186535 0.0195 MDMin: 41 12:16:34 -5980.186567 0.0273 MDMin: 42 12:16:35 -5980.186588 0.0301 MDMin: 43 12:16:36 -5980.186604 0.0192 MDMin: 44 12:16:38 -5980.186618 0.0129 MDMin: 45 12:16:38 -5980.186632 0.0122 MDMin: 46 12:16:39 -5980.186649 0.0174 MDMin: 47 12:16:39 -5980.186662 0.0205 MDMin: 48 12:16:40 -5980.186671 0.0167 MDMin: 49 12:16:41 -5980.186679 0.0110 MDMin: 50 12:16:42 -5980.186686 0.0095 MDMin: 51 12:16:42 -5980.186696 0.0123 MDMin: 52 12:16:43 -5980.186704 0.0165 MDMin: 53 12:16:44 -5980.186710 0.0160 MDMin: 54 12:16:45 -5980.186714 0.0095 MDMin: 55 12:16:45 -5980.186718 0.0077 MDMin: 56 12:16:46 -5980.186724 0.0086 MDMin: 57 12:16:47 -5980.186730 0.0140 MDMin: 58 12:16:48 -5980.186734 0.0144 MDMin: 59 12:16:49 -5980.186737 0.0091 MDMin: 60 12:16:49 -5980.186739 0.0068 MDMin: 61 12:16:50 -5980.186743 0.0067 MDMin: 62 12:16:51 -5980.186746 0.0103 MDMin: 63 12:16:52 -5980.186749 0.0116 MDMin: 64 12:16:52 -5980.186751 0.0081 MDMin: 65 12:16:54 -5980.186753 0.0061 MDMin: 66 12:16:54 -5980.186755 0.0060 MDMin: 67 12:16:55 -5980.186758 0.0080 MDMin: 68 12:16:55 -5980.186760 0.0094 MDMin: 69 12:16:56 -5980.186761 0.0073 MDMin: 70 12:16:56 -5980.186763 0.0055 MDMin: 71 12:16:57 -5980.186764 0.0053 MDMin: 72 12:16:58 -5980.186766 0.0062 MDMin: 73 12:16:59 -5980.186768 0.0079 MDMin: 74 12:16:59 -5980.186770 0.0066 MDMin: 75 12:17:00 -5980.186771 0.0048 MDMin: 76 12:17:00 -5980.186772 0.0048 MDMin: 77 12:17:01 -5980.186774 0.0049 MDMin: 78 12:17:01 -5980.186775 0.0067 MDMin: 79 12:17:02 -5980.186777 0.0059 MDMin: 80 12:17:02 -5980.186778 0.0043 MDMin: 81 12:17:03 -5980.186779 0.0042 MDMin: 82 12:17:03 -5980.186780 0.0041 MDMin: 83 12:17:04 -5980.186782 0.0057 MDMin: 84 12:17:04 -5980.186783 0.0054 MDMin: 85 12:17:05 -5980.186784 0.0038 MDMin: 86 12:17:06 -5980.186785 0.0037 MDMin: 87 12:17:06 -5980.186787 0.0036 MDMin: 88 12:17:07 -5980.186788 0.0050 MDMin: 89 12:17:08 -5980.186789 0.0052 MDMin: 90 12:17:08 -5980.186790 0.0034 MDMin: 91 12:17:08 -5980.186791 0.0033 MDMin: 92 12:17:09 -5980.186793 0.0032 MDMin: 93 12:17:09 -5980.186794 0.0044 MDMin: 94 12:17:10 -5980.186795 0.0045 MDMin: 95 12:17:10 -5980.186796 0.0030 MDMin: 96 12:17:10 -5980.186797 0.0028 MDMin: 97 12:17:11 -5980.186798 0.0028 MDMin: 98 12:17:11 -5980.186800 0.0037 MDMin: 99 12:17:11 -5980.186801 0.0040 MDMin: 100 12:17:12 -5980.186802 0.0026 MDMin: 101 12:17:12 -5980.186803 0.0025 MDMin: 102 12:17:13 -5980.186804 0.0024 MDMin: 103 12:17:13 -5980.186806 0.0033 MDMin: 104 12:17:14 -5980.186807 0.0035 MDMin: 105 12:17:14 -5980.186808 0.0024 MDMin: 106 12:17:15 -5980.186808 0.0023 MDMin: 107 12:17:16 -5980.186810 0.0022 MDMin: 108 12:17:16 -5980.186811 0.0028 MDMin: 109 12:17:17 -5980.186812 0.0031 MDMin: 110 12:17:17 -5980.186813 0.0020 MDMin: 111 12:17:18 -5980.186814 0.0020 MDMin: 112 12:17:18 -5980.186815 0.0019 MDMin: 113 12:17:19 -5980.186817 0.0025 MDMin: 114 12:17:20 -5980.186819 0.0028 MDMin: 115 12:17:21 -5980.186820 0.0020 MDMin: 116 12:17:21 -5980.186821 0.0017 MDMin: 117 12:17:22 -5980.186822 0.0017 MDMin: 118 12:17:22 -5980.186824 0.0020 MDMin: 119 12:17:23 -5980.186825 0.0024 MDMin: 120 12:17:23 -5980.186826 0.0018 MDMin: 121 12:17:24 -5980.186827 0.0016 MDMin: 122 12:17:25 -5980.186829 0.0016 MDMin: 123 12:17:26 -5980.186830 0.0018 MDMin: 124 12:17:27 -5980.186831 0.0021 MDMin: 125 12:17:27 -5980.186833 0.0017 MDMin: 126 12:17:28 -5980.186834 0.0015 MDMin: 127 12:17:28 -5980.186835 0.0016 MDMin: 128 12:17:29 -5980.186836 0.0017 MDMin: 129 12:17:30 -5980.186838 0.0019 MDMin: 130 12:17:30 -5980.186839 0.0015 MDMin: 131 12:17:30 -5980.186840 0.0016 MDMin: 132 12:17:31 -5980.186841 0.0015 MDMin: 133 12:17:31 -5980.186842 0.0018 MDMin: 134 12:17:32 -5980.186844 0.0017 MDMin: 135 12:17:33 -5980.186845 0.0016 MDMin: 136 12:17:33 -5980.186846 0.0015 MDMin: 137 12:17:34 -5980.186847 0.0015 MDMin: 138 12:17:34 -5980.186848 0.0018 MDMin: 139 12:17:35 -5980.186850 0.0015 MDMin: 140 12:17:35 -5980.186851 0.0014 MDMin: 141 12:17:36 -5980.186852 0.0015 MDMin: 142 12:17:36 -5980.186853 0.0014 MDMin: 143 12:17:37 -5980.186855 0.0018 MDMin: 144 12:17:37 -5980.186856 0.0014 MDMin: 145 12:17:38 -5980.186857 0.0015 MDMin: 146 12:17:38 -5980.186858 0.0014 MDMin: 147 12:17:39 -5980.186859 0.0015 MDMin: 148 12:17:39 -5980.186861 0.0018 MDMin: 149 12:17:40 -5980.186862 0.0015 MDMin: 150 12:17:40 -5980.186863 0.0014 MDMin: 151 12:17:41 -5980.186864 0.0014 MDMin: 152 12:17:41 -5980.186866 0.0017 MDMin: 153 12:17:42 -5980.186868 0.0014 MDMin: 154 12:17:43 -5980.186869 0.0014 MDMin: 155 12:17:43 -5980.186870 0.0014 MDMin: 156 12:17:44 -5980.186871 0.0014 MDMin: 157 12:17:44 -5980.186872 0.0014 MDMin: 158 12:17:45 -5980.186873 0.0018 MDMin: 159 12:17:45 -5980.186875 0.0014 MDMin: 160 12:17:45 -5980.186876 0.0013 MDMin: 161 12:17:46 -5980.186876 0.0014 MDMin: 162 12:17:47 -5980.186878 0.0017 MDMin: 163 12:17:47 -5980.186880 0.0014 MDMin: 164 12:17:48 -5980.186881 0.0013 MDMin: 165 12:17:49 -5980.186882 0.0013 MDMin: 166 12:17:49 -5980.186883 0.0013 MDMin: 167 12:17:50 -5980.186884 0.0013 MDMin: 168 12:17:50 -5980.186885 0.0018 MDMin: 169 12:17:51 -5980.186887 0.0013 MDMin: 170 12:17:51 -5980.186888 0.0013 MDMin: 171 12:17:52 -5980.186889 0.0013 MDMin: 172 12:17:52 -5980.186890 0.0017 MDMin: 173 12:17:53 -5980.186892 0.0013 MDMin: 174 12:17:53 -5980.186893 0.0012 MDMin: 175 12:17:54 -5980.186894 0.0013 MDMin: 176 12:17:54 -5980.186895 0.0012 MDMin: 177 12:17:55 -5980.186896 0.0017 MDMin: 178 12:17:55 -5980.186898 0.0012 MDMin: 179 12:17:56 -5980.186898 0.0012 MDMin: 180 12:17:56 -5980.186899 0.0012 MDMin: 181 12:17:57 -5980.186901 0.0017 MDMin: 182 12:17:57 -5980.186902 0.0012 MDMin: 183 12:17:57 -5980.186903 0.0012 MDMin: 184 12:17:58 -5980.186904 0.0012 MDMin: 185 12:17:58 -5980.186906 0.0012 MDMin: 186 12:17:59 -5980.186907 0.0017 MDMin: 187 12:17:59 -5980.186908 0.0012 MDMin: 188 12:17:59 -5980.186909 0.0011 MDMin: 189 12:18:00 -5980.186910 0.0012 MDMin: 190 12:18:00 -5980.186911 0.0017 MDMin: 191 12:18:01 -5980.186913 0.0012 MDMin: 192 12:18:01 -5980.186914 0.0011 MDMin: 193 12:18:01 -5980.186915 0.0011 MDMin: 194 12:18:02 -5980.186916 0.0011 MDMin: 195 12:18:02 -5980.186917 0.0017 MDMin: 196 12:18:03 -5980.186919 0.0011 MDMin: 197 12:18:03 -5980.186920 0.0011 MDMin: 198 12:18:04 -5980.186921 0.0011 MDMin: 199 12:18:04 -5980.186922 0.0017 MDMin: 200 12:18:05 -5980.186923 0.0011 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 5980.182980 Iterations: 15 Function evaluations: 30 Formation Energy: 6.111509327293788 Migration Energy: 0.8894651431764942 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.9275402501343706, 6.25269436602548] [6, 0.9041359261091202, 6.163090302546607] [7, 0.8894651431764942, 6.111509327293788] [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: [0.9275402501343706, 0.9041359261091202] Fitting Results: (array([0.87198713, 6.9441401 ]), 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: [0.9041359261091202, 0.8894651431764942] Fitting Results: (array([0.86451326, 8.55849579]), 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: [0.9275402501343706, 0.9041359261091202, 0.8894651431764942] Fitting Results: (array([0.86863661, 7.41272943]), array([2.16658237e-06]), 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: [6.25269436602548, 6.163090302546607] Fitting Results: (array([ 6.0400078 , 26.58582103]), 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: [6.163090302546607, 6.111509327293788] Fitting Results: (array([ 6.02378105, 30.09079759]), 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: [6.25269436602548, 6.163090302546607, 6.111509327293788] Fitting Results: (array([ 6.03273339, 27.60318952]), array([1.02128506e-05]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.8645132603934456, 0.0041233516630968525] Vacancy Formation Energy: [6.023781054422857, 0.00895233370537607] 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" 0.8645132603934456 "source-unit" "eV" "source-std-uncert-value" 0.0041233516630968525 } "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" 3.1555768325924873 "source-unit" "angstrom" } "host-b" { "source-value" 3.1555768325924873 "source-unit" "angstrom" } "host-c" { "source-value" 3.1555768325924873 "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" 6.023781054422857 "source-unit" "eV" "source-std-uncert-value" 0.00895233370537607 } "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" 3.1555768325924873 "source-unit" "angstrom" } "host-b" { "source-value" 3.1555768325924873 "source-unit" "angstrom" } "host-c" { "source-value" 3.1555768325924873 "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" -17.480829065490006 "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" 3.1555768325924873 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.1555768325924873 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.1555768325924873 "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" ] } } ]