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: Ge SW_DingAndersen_1986_Ge__MO_775478537242_000 diamond [5.6536210402846345] 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 16:38:02 -824.618003 1.891338 MDMin: 1 16:38:03 -824.987904 1.490841 MDMin: 2 16:38:04 -825.489251 0.718552 MDMin: 3 16:38:05 -825.640474 0.326005 MDMin: 4 16:38:06 -825.663856 0.319918 MDMin: 5 16:38:07 -825.681859 0.225274 MDMin: 6 16:38:08 -825.692894 0.213384 MDMin: 7 16:38:10 -825.700360 0.173973 MDMin: 8 16:38:10 -825.705419 0.167789 MDMin: 9 16:38:11 -825.708843 0.157290 MDMin: 10 16:38:12 -825.711106 0.152298 MDMin: 11 16:38:12 -825.712674 0.148364 MDMin: 12 16:38:12 -825.713958 0.154682 MDMin: 13 16:38:12 -825.715188 0.117030 MDMin: 14 16:38:13 -825.715654 0.112274 MDMin: 15 16:38:14 -825.715933 0.113589 MDMin: 16 16:38:15 -825.716284 0.121167 MDMin: 17 16:38:16 -825.716627 0.140268 MDMin: 18 16:38:17 -825.716802 0.160963 MDMin: 19 16:38:18 -825.716917 0.181789 MDMin: 20 16:38:18 -825.717073 0.206833 MDMin: 21 16:38:19 -825.717143 0.158224 MDMin: 22 16:38:20 -825.717293 0.135780 MDMin: 23 16:38:21 -825.717475 0.150859 MDMin: 24 16:38:22 -825.717500 0.160378 MDMin: 25 16:38:23 -825.717572 0.197096 MDMin: 26 16:38:24 -825.717657 0.267271 MDMin: 27 16:38:24 -825.717716 0.314750 MDMin: 28 16:38:25 -825.717742 0.220692 MDMin: 29 16:38:26 -825.717751 0.184583 MDMin: 30 16:38:27 -825.717779 0.143073 MDMin: 31 16:38:28 -825.717806 0.191608 MDMin: 32 16:38:29 -825.717817 0.225403 MDMin: 33 16:38:29 -825.717826 0.256486 MDMin: 34 16:38:29 -825.717838 0.296607 MDMin: 35 16:38:29 -825.717852 0.347642 MDMin: 36 16:38:30 -825.717862 0.392072 MDMin: 37 16:38:30 -825.717866 0.412544 MDMin: 38 16:38:30 -825.717872 0.434648 MDMin: 39 16:38:30 -825.717880 0.462960 MDMin: 40 16:38:30 -825.717884 0.340149 MDMin: 41 16:38:31 -825.717886 0.358718 MDMin: 42 16:38:32 -825.717896 0.512375 MDMin: 43 16:38:34 -825.717899 0.503284 MDMin: 44 16:38:35 -825.717907 0.467648 MDMin: 45 16:38:35 -825.717923 0.375827 MDMin: 46 16:38:35 -825.717955 0.197113 MDMin: 47 16:38:35 -825.718000 0.142389 MDMin: 48 16:38:36 -825.718005 0.064587 MDMin: 49 16:38:37 -825.718033 0.109748 MDMin: 50 16:38:38 -825.718039 0.048718 MDMin: 51 16:38:39 -825.718067 0.073334 MDMin: 52 16:38:40 -825.718074 0.032395 MDMin: 53 16:38:40 -825.718103 0.044178 MDMin: 54 16:38:41 -825.718110 0.030393 MDMin: 55 16:38:42 -825.718136 0.030224 MDMin: 56 16:38:43 -825.718154 0.030195 MDMin: 57 16:38:44 -825.718173 0.030072 MDMin: 58 16:38:45 -825.718197 0.030025 MDMin: 59 16:38:46 -825.718219 0.029938 MDMin: 60 16:38:46 -825.718237 0.029919 MDMin: 61 16:38:47 -825.718257 0.029887 MDMin: 62 16:38:47 -825.718282 0.029887 MDMin: 63 16:38:48 -825.718307 0.029904 MDMin: 64 16:38:48 -825.718326 0.029943 MDMin: 65 16:38:49 -825.718347 0.030001 MDMin: 66 16:38:50 -825.718373 0.030110 MDMin: 67 16:38:51 -825.718400 0.030261 MDMin: 68 16:38:51 -825.718423 0.030420 MDMin: 69 16:38:51 -825.718444 0.030605 MDMin: 70 16:38:52 -825.718471 0.030881 MDMin: 71 16:38:53 -825.718500 0.031242 MDMin: 72 16:38:53 -825.718525 0.031610 MDMin: 73 16:38:54 -825.718547 0.032001 MDMin: 74 16:38:54 -825.718574 0.032534 MDMin: 75 16:38:55 -825.718604 0.034891 MDMin: 76 16:38:56 -825.718631 0.038525 MDMin: 77 16:38:56 -825.718656 0.042186 MDMin: 78 16:38:57 -825.718682 0.046741 MDMin: 79 16:38:57 -825.718713 0.052607 MDMin: 80 16:38:57 -825.718742 0.059186 MDMin: 81 16:38:57 -825.718768 0.066691 MDMin: 82 16:38:57 -825.718795 0.080044 MDMin: 83 16:38:57 -825.718825 0.098283 MDMin: 84 16:38:57 -825.718856 0.121436 MDMin: 85 16:38:57 -825.718885 0.147713 MDMin: 86 16:38:57 -825.718913 0.177338 MDMin: 87 16:38:57 -825.718943 0.211960 MDMin: 88 16:38:57 -825.718974 0.248651 MDMin: 89 16:38:57 -825.719004 0.278763 MDMin: 90 16:38:57 -825.719033 0.294213 MDMin: 91 16:38:57 -825.719061 0.289742 MDMin: 92 16:38:58 -825.719091 0.261531 MDMin: 93 16:38:58 -825.719120 0.214669 MDMin: 94 16:38:59 -825.719149 0.189730 MDMin: 95 16:38:59 -825.719178 0.234148 MDMin: 96 16:39:00 -825.719208 0.297359 MDMin: 97 16:39:00 -825.719240 0.382311 MDMin: 98 16:39:01 -825.719272 0.475686 MDMin: 99 16:39:02 -825.719304 0.528411 MDMin: 100 16:39:02 -825.719336 0.465561 MDMin: 101 16:39:02 -825.719365 0.320853 MDMin: 102 16:39:02 -825.719388 0.218275 MDMin: 103 16:39:02 -825.719415 0.142429 MDMin: 104 16:39:03 -825.719447 0.093244 MDMin: 105 16:39:03 -825.719475 0.073554 MDMin: 106 16:39:03 -825.719498 0.065409 MDMin: 107 16:39:03 -825.719527 0.056047 MDMin: 108 16:39:03 -825.719563 0.046839 MDMin: 109 16:39:03 -825.719589 0.041758 MDMin: 110 16:39:03 -825.719610 0.038271 MDMin: 111 16:39:04 -825.719642 0.033310 MDMin: 112 16:39:04 -825.719683 0.027893 MDMin: 113 16:39:04 -825.719709 0.024993 MDMin: 114 16:39:04 -825.719727 0.024706 MDMin: 115 16:39:04 -825.719761 0.029254 MDMin: 116 16:39:04 -825.719811 0.035014 MDMin: 117 16:39:05 -825.719848 0.038355 MDMin: 118 16:39:05 -825.719861 0.039425 MDMin: 119 16:39:05 -825.719898 0.042129 MDMin: 120 16:39:05 -825.719957 0.045905 MDMin: 121 16:39:05 -825.720036 0.049844 MDMin: 122 16:39:05 -825.720087 0.051586 MDMin: 123 16:39:05 -825.720097 0.051864 MDMin: 124 16:39:05 -825.720139 0.053046 MDMin: 125 16:39:05 -825.720161 0.053543 MDMin: 126 16:39:06 -825.720179 0.053970 MDMin: 127 16:39:06 -825.720213 0.054735 MDMin: 128 16:39:06 -825.720257 0.055700 MDMin: 129 16:39:06 -825.720287 0.056288 MDMin: 130 16:39:06 -825.720303 0.056572 MDMin: 131 16:39:06 -825.720333 0.057139 MDMin: 132 16:39:06 -825.720376 0.076465 MDMin: 133 16:39:06 -825.720417 0.070262 MDMin: 134 16:39:06 -825.720442 0.059111 MDMin: 135 16:39:06 -825.720077 0.339202 MDMin: 136 16:39:07 -825.719781 0.321410 MDMin: 137 16:39:07 -825.718995 0.294608 MDMin: 138 16:39:07 -825.717471 0.211758 MDMin: 139 16:39:07 -825.715476 0.138630 MDMin: 140 16:39:07 -825.715097 0.144848 MDMin: 141 16:39:07 -825.714896 0.148759 MDMin: 142 16:39:07 -825.714303 0.161644 MDMin: 143 16:39:07 -825.713539 0.184097 MDMin: 144 16:39:07 -825.713068 0.205653 MDMin: 145 16:39:07 -825.712935 0.214732 MDMin: 146 16:39:07 -825.712727 0.233087 MDMin: 147 16:39:07 -825.712579 0.260892 MDMin: 148 16:39:07 -825.712688 0.287649 MDMin: 149 16:39:07 -825.712880 0.298866 MDMin: 150 16:39:07 -825.713033 0.303827 MDMin: 151 16:39:07 -825.713430 0.309664 MDMin: 152 16:39:07 -825.714230 0.305007 MDMin: 153 16:39:07 -825.715185 0.285258 MDMin: 154 16:39:08 -825.715821 0.267938 MDMin: 155 16:39:08 -825.716271 0.254572 MDMin: 156 16:39:08 -825.717147 0.303819 MDMin: 157 16:39:08 -825.718418 0.417211 MDMin: 158 16:39:08 -825.719619 0.520509 MDMin: 159 16:39:08 -825.720569 0.555969 MDMin: 160 16:39:08 -825.721441 0.490984 MDMin: 161 16:39:08 -825.722319 0.320035 MDMin: 162 16:39:08 -825.723067 0.188615 MDMin: 163 16:39:08 -825.723779 0.109258 MDMin: 164 16:39:08 -825.724716 0.083187 MDMin: 165 16:39:08 -825.725679 0.094998 MDMin: 166 16:39:08 -825.726384 0.105712 MDMin: 167 16:39:08 -825.727098 0.118539 MDMin: 168 16:39:08 -825.727984 0.137648 MDMin: 169 16:39:08 -825.728843 0.160186 MDMin: 170 16:39:08 -825.729503 0.180468 MDMin: 171 16:39:08 -825.730133 0.201700 MDMin: 172 16:39:08 -825.730848 0.226805 MDMin: 173 16:39:08 -825.731564 0.250615 MDMin: 174 16:39:08 -825.732208 0.267405 MDMin: 175 16:39:09 -825.732834 0.275469 MDMin: 176 16:39:09 -825.733474 0.271645 MDMin: 177 16:39:09 -825.734106 0.254077 MDMin: 178 16:39:09 -825.734710 0.225734 MDMin: 179 16:39:09 -825.735282 0.203875 MDMin: 180 16:39:09 -825.735815 0.169066 MDMin: 181 16:39:09 -825.736293 0.134502 MDMin: 182 16:39:09 -825.736704 0.108092 MDMin: 183 16:39:09 -825.737077 0.090025 MDMin: 184 16:39:09 -825.737462 0.090025 MDMin: 185 16:39:09 -825.736422 0.416177 MDMin: 186 16:39:09 -825.735680 0.309391 MDMin: 187 16:39:09 -825.734070 0.320419 MDMin: 188 16:39:09 -825.731753 0.335218 MDMin: 189 16:39:09 -825.730058 0.414388 MDMin: 190 16:39:09 -825.729422 0.451837 MDMin: 191 16:39:09 -825.728241 0.516549 MDMin: 192 16:39:09 -825.726543 0.582113 MDMin: 193 16:39:09 -825.724707 0.561813 MDMin: 194 16:39:09 -825.723665 0.493063 MDMin: 195 16:39:10 -825.723305 0.457500 MDMin: 196 16:39:10 -825.722195 0.347065 MDMin: 197 16:39:10 -825.720543 0.187935 MDMin: 198 16:39:10 -825.719436 0.163090 MDMin: 199 16:39:10 -825.719175 0.155190 MDMin: 200 16:39:10 -825.718185 0.125793 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 826.007309 Iterations: 14 Function evaluations: 28 Formation Energy: 3.859999999926572 Migration Energy: 0.032690900960233193 Calculating Size 4 ... Step Time Energy fmax MDMin: 0 16:39:11 -1967.178003 1.891338 MDMin: 1 16:39:11 -1967.547904 1.490841 MDMin: 2 16:39:12 -1968.049251 0.718552 MDMin: 3 16:39:12 -1968.200474 0.326005 MDMin: 4 16:39:13 -1968.223867 0.319922 MDMin: 5 16:39:13 -1968.241919 0.225281 MDMin: 6 16:39:14 -1968.253252 0.213186 MDMin: 7 16:39:14 -1968.261011 0.172744 MDMin: 8 16:39:15 -1968.266355 0.168109 MDMin: 9 16:39:15 -1968.270199 0.157856 MDMin: 10 16:39:16 -1968.272775 0.153037 MDMin: 11 16:39:16 -1968.274725 0.148581 MDMin: 12 16:39:17 -1968.276294 0.156353 MDMin: 13 16:39:17 -1968.277734 0.116948 MDMin: 14 16:39:18 -1968.278465 0.112892 MDMin: 15 16:39:18 -1968.278929 0.113431 MDMin: 16 16:39:19 -1968.279481 0.120812 MDMin: 17 16:39:19 -1968.279978 0.137305 MDMin: 18 16:39:20 -1968.280253 0.154819 MDMin: 19 16:39:20 -1968.280479 0.170152 MDMin: 20 16:39:20 -1968.280658 0.127529 MDMin: 21 16:39:20 -1968.280993 0.145526 MDMin: 22 16:39:20 -1968.281347 0.114550 MDMin: 23 16:39:20 -1968.281408 0.118063 MDMin: 24 16:39:21 -1968.281597 0.135887 MDMin: 25 16:39:21 -1968.281803 0.178781 MDMin: 26 16:39:21 -1968.281909 0.218217 MDMin: 27 16:39:21 -1968.281970 0.248823 MDMin: 28 16:39:21 -1968.282062 0.297197 MDMin: 29 16:39:21 -1968.282171 0.342903 MDMin: 30 16:39:21 -1968.282259 0.402140 MDMin: 31 16:39:21 -1968.282306 0.432642 MDMin: 32 16:39:22 -1968.282344 0.456441 MDMin: 33 16:39:22 -1968.282399 0.487859 MDMin: 34 16:39:22 -1968.282450 0.323205 MDMin: 35 16:39:22 -1968.282462 0.277332 MDMin: 36 16:39:22 -1968.282504 0.163200 MDMin: 37 16:39:22 -1968.282581 0.093776 MDMin: 38 16:39:22 -1968.282605 0.544842 MDMin: 39 16:39:23 -1968.282616 0.526987 MDMin: 40 16:39:23 -1968.282647 0.465377 MDMin: 41 16:39:23 -1968.282693 0.336167 MDMin: 42 16:39:23 -1968.282739 0.183236 MDMin: 43 16:39:23 -1968.282746 0.164244 MDMin: 44 16:39:24 -1968.282763 0.153876 MDMin: 45 16:39:24 -1968.282788 0.121226 MDMin: 46 16:39:24 -1968.282815 0.063274 MDMin: 47 16:39:25 -1968.282819 0.054931 MDMin: 48 16:39:25 -1968.282829 0.037615 MDMin: 49 16:39:25 -1968.282843 0.028192 MDMin: 50 16:39:26 -1968.282853 0.028583 MDMin: 51 16:39:26 -1968.282856 0.028660 MDMin: 52 16:39:27 -1968.282863 0.028974 MDMin: 53 16:39:27 -1968.282874 0.029601 MDMin: 54 16:39:28 -1968.282884 0.030359 MDMin: 55 16:39:28 -1968.282888 0.030792 MDMin: 56 16:39:28 -1968.282890 0.030925 MDMin: 57 16:39:29 -1968.282894 0.031460 MDMin: 58 16:39:29 -1968.282901 0.032443 MDMin: 59 16:39:30 -1968.282906 0.033314 MDMin: 60 16:39:30 -1968.282908 0.033793 MDMin: 61 16:39:30 -1968.282910 0.034474 MDMin: 62 16:39:31 -1968.282915 0.035686 MDMin: 63 16:39:31 -1968.282918 0.037042 MDMin: 64 16:39:32 -1968.282920 0.037883 MDMin: 65 16:39:32 -1968.282922 0.038749 MDMin: 66 16:39:33 -1968.282925 0.040307 MDMin: 67 16:39:34 -1968.282929 0.042468 MDMin: 68 16:39:34 -1968.282931 0.044246 MDMin: 69 16:39:34 -1968.282933 0.045549 MDMin: 70 16:39:34 -1968.282936 0.047764 MDMin: 71 16:39:35 -1968.282939 0.051202 MDMin: 72 16:39:35 -1968.282942 0.054705 MDMin: 73 16:39:35 -1968.282943 0.057177 MDMin: 74 16:39:35 -1968.282945 0.060429 MDMin: 75 16:39:35 -1968.282948 0.065570 MDMin: 76 16:39:35 -1968.282951 0.071770 MDMin: 77 16:39:36 -1968.282953 0.076991 MDMin: 78 16:39:36 -1968.282955 0.082301 MDMin: 79 16:39:36 -1968.282957 0.090249 MDMin: 80 16:39:36 -1968.282960 0.100893 MDMin: 81 16:39:36 -1968.282963 0.111463 MDMin: 82 16:39:36 -1968.282965 0.121173 MDMin: 83 16:39:37 -1968.282967 0.133678 MDMin: 84 16:39:37 -1968.282970 0.150431 MDMin: 85 16:39:37 -1968.282973 0.168486 MDMin: 86 16:39:37 -1968.282975 0.184784 MDMin: 87 16:39:38 -1968.282977 0.201811 MDMin: 88 16:39:38 -1968.282980 0.221591 MDMin: 89 16:39:38 -1968.282983 0.240719 MDMin: 90 16:39:38 -1968.282985 0.254681 MDMin: 91 16:39:38 -1968.282987 0.263446 MDMin: 92 16:39:38 -1968.282990 0.266527 MDMin: 93 16:39:38 -1968.282993 0.259931 MDMin: 94 16:39:38 -1968.282995 0.243009 MDMin: 95 16:39:39 -1968.282998 0.235879 MDMin: 96 16:39:39 -1968.283001 0.256551 MDMin: 97 16:39:39 -1968.283003 0.275356 MDMin: 98 16:39:39 -1968.283006 0.284675 MDMin: 99 16:39:39 -1968.283009 0.281740 MDMin: 100 16:39:39 -1968.283011 0.266337 MDMin: 101 16:39:39 -1968.283014 0.239601 MDMin: 102 16:39:39 -1968.283017 0.210778 MDMin: 103 16:39:40 -1968.283020 0.189960 MDMin: 104 16:39:40 -1968.283023 0.192845 MDMin: 105 16:39:41 -1968.283025 0.183437 MDMin: 106 16:39:41 -1968.283028 0.165860 MDMin: 107 16:39:42 -1968.283031 0.146740 MDMin: 108 16:39:42 -1968.283034 0.126876 MDMin: 109 16:39:42 -1968.283037 0.105838 MDMin: 110 16:39:43 -1968.283039 0.086828 MDMin: 111 16:39:43 -1968.283042 0.071758 MDMin: 112 16:39:44 -1968.283045 0.058034 MDMin: 113 16:39:44 -1968.283048 0.044641 MDMin: 114 16:39:44 -1968.283051 0.033920 MDMin: 115 16:39:45 -1968.283053 0.031372 MDMin: 116 16:39:45 -1968.283056 0.028826 MDMin: 117 16:39:45 -1968.283059 0.026085 MDMin: 118 16:39:46 -1968.283062 0.023666 MDMin: 119 16:39:47 -1968.283064 0.023385 MDMin: 120 16:39:47 -1968.283067 0.024694 MDMin: 121 16:39:48 -1968.283070 0.027104 MDMin: 122 16:39:48 -1968.283073 0.030843 MDMin: 123 16:39:49 -1968.283076 0.035736 MDMin: 124 16:39:50 -1968.283078 0.043775 MDMin: 125 16:39:50 -1968.283081 0.058359 MDMin: 126 16:39:51 -1968.283084 0.079126 MDMin: 127 16:39:51 -1968.283087 0.100376 MDMin: 128 16:39:52 -1968.283090 0.116659 MDMin: 129 16:39:52 -1968.283093 0.112939 MDMin: 130 16:39:53 -1968.283096 0.084303 MDMin: 131 16:39:53 -1968.283098 0.057210 MDMin: 132 16:39:54 -1968.283100 0.040662 MDMin: 133 16:39:54 -1968.283103 0.041670 MDMin: 134 16:39:55 -1968.283106 0.042648 MDMin: 135 16:39:56 -1968.283108 0.043358 MDMin: 136 16:39:56 -1968.283111 0.044084 MDMin: 137 16:39:57 -1968.283114 0.045073 MDMin: 138 16:39:57 -1968.283117 0.046132 MDMin: 139 16:39:58 -1968.283119 0.046921 MDMin: 140 16:39:59 -1968.283121 0.047686 MDMin: 141 16:39:59 -1968.283124 0.048738 MDMin: 142 16:39:59 -1968.283127 0.049895 MDMin: 143 16:40:00 -1968.283129 0.050741 MDMin: 144 16:40:00 -1968.283131 0.051484 MDMin: 145 16:40:01 -1968.283134 0.052528 MDMin: 146 16:40:01 -1968.283137 0.053748 MDMin: 147 16:40:02 -1968.283139 0.054659 MDMin: 148 16:40:02 -1968.283141 0.055377 MDMin: 149 16:40:03 -1968.282726 0.316857 MDMin: 150 16:40:03 -1968.282456 0.304775 MDMin: 151 16:40:04 -1968.281746 0.290999 MDMin: 152 16:40:04 -1968.280424 0.326312 MDMin: 153 16:40:05 -1968.278921 0.324614 MDMin: 154 16:40:05 -1968.278512 0.316026 MDMin: 155 16:40:05 -1968.278225 0.307524 MDMin: 156 16:40:06 -1968.277575 0.280012 MDMin: 157 16:40:06 -1968.276731 0.312003 MDMin: 158 16:40:06 -1968.276023 0.467022 MDMin: 159 16:40:07 -1968.275709 0.537071 MDMin: 160 16:40:07 -1968.275729 0.318550 MDMin: 161 16:40:08 -1968.275773 0.268465 MDMin: 162 16:40:08 -1968.276056 0.109752 MDMin: 163 16:40:09 -1968.276168 0.082336 MDMin: 164 16:40:10 -1968.276733 0.087373 MDMin: 165 16:40:10 -1968.276992 0.095668 MDMin: 166 16:40:10 -1968.277641 0.115402 MDMin: 167 16:40:10 -1968.278872 0.150659 MDMin: 168 16:40:10 -1968.280653 0.198356 MDMin: 169 16:40:10 -1968.281966 0.229763 MDMin: 170 16:40:10 -1968.282521 0.241495 MDMin: 171 16:40:11 -1968.283705 0.263482 MDMin: 172 16:40:11 -1968.285608 0.286608 MDMin: 173 16:40:11 -1968.287816 0.287620 MDMin: 174 16:40:12 -1968.288940 0.277666 MDMin: 175 16:40:12 -1968.289487 0.271620 MDMin: 176 16:40:12 -1968.290877 0.253198 MDMin: 177 16:40:13 -1968.293049 0.231681 MDMin: 178 16:40:13 -1968.295849 0.286451 MDMin: 179 16:40:14 -1968.298119 0.346659 MDMin: 180 16:40:14 -1968.298575 0.361758 MDMin: 181 16:40:14 -1968.299704 0.397017 MDMin: 182 16:40:14 -1968.301326 0.437777 MDMin: 183 16:40:14 -1968.303075 0.450387 MDMin: 184 16:40:14 -1968.303850 0.438380 MDMin: 185 16:40:14 -1968.304123 0.431248 MDMin: 186 16:40:14 -1968.304981 0.399952 MDMin: 187 16:40:14 -1968.305936 0.351727 MDMin: 188 16:40:14 -1968.306475 0.321376 MDMin: 189 16:40:15 -1968.306859 0.299173 MDMin: 190 16:40:15 -1968.307553 0.258040 MDMin: 191 16:40:15 -1968.308513 0.201910 MDMin: 192 16:40:15 -1968.309185 0.166720 MDMin: 193 16:40:15 -1968.309421 0.155406 MDMin: 194 16:40:15 -1968.310064 0.125142 MDMin: 195 16:40:15 -1968.310991 0.085188 MDMin: 196 16:40:15 -1968.311750 0.057571 MDMin: 197 16:40:15 -1968.311957 0.051103 MDMin: 198 16:40:15 -1968.312511 0.035260 MDMin: 199 16:40:15 -1968.310898 0.405515 MDMin: 200 16:40:15 -1968.309701 0.304702 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1968.578660 Iterations: 15 Function evaluations: 30 Formation Energy: 3.8599999999260035 Migration Energy: 0.021339570068903413 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:40:16 -3850.858003 1.891338 MDMin: 1 16:40:16 -3851.227904 1.490841 MDMin: 2 16:40:16 -3851.729251 0.718552 MDMin: 3 16:40:17 -3851.880474 0.326005 MDMin: 4 16:40:17 -3851.903866 0.319922 MDMin: 5 16:40:17 -3851.921919 0.225281 MDMin: 6 16:40:17 -3851.933253 0.213186 MDMin: 7 16:40:18 -3851.941015 0.172742 MDMin: 8 16:40:19 -3851.946374 0.168104 MDMin: 9 16:40:19 -3851.950266 0.157836 MDMin: 10 16:40:20 -3851.952868 0.152968 MDMin: 11 16:40:20 -3851.954887 0.148485 MDMin: 12 16:40:21 -3851.956514 0.156356 MDMin: 13 16:40:21 -3851.958040 0.116769 MDMin: 14 16:40:22 -3851.958831 0.112615 MDMin: 15 16:40:22 -3851.959335 0.113201 MDMin: 16 16:40:23 -3851.959943 0.120565 MDMin: 17 16:40:23 -3851.960516 0.137393 MDMin: 18 16:40:24 -3851.960839 0.155534 MDMin: 19 16:40:24 -3851.961092 0.172335 MDMin: 20 16:40:25 -3851.961307 0.126775 MDMin: 21 16:40:25 -3851.961707 0.144777 MDMin: 22 16:40:26 -3851.962128 0.114718 MDMin: 23 16:40:26 -3851.962206 0.118339 MDMin: 24 16:40:27 -3851.962447 0.136549 MDMin: 25 16:40:28 -3851.962718 0.180655 MDMin: 26 16:40:28 -3851.962861 0.221543 MDMin: 27 16:40:29 -3851.962941 0.251715 MDMin: 28 16:40:30 -3851.963066 0.299181 MDMin: 29 16:40:30 -3851.963218 0.350480 MDMin: 30 16:40:31 -3851.963345 0.411159 MDMin: 31 16:40:32 -3851.963413 0.442012 MDMin: 32 16:40:32 -3851.963467 0.465885 MDMin: 33 16:40:33 -3851.963549 0.497251 MDMin: 34 16:40:33 -3851.963640 0.518881 MDMin: 35 16:40:33 -3851.963694 0.299760 MDMin: 36 16:40:34 -3851.963712 0.260468 MDMin: 37 16:40:34 -3851.963778 0.160510 MDMin: 38 16:40:35 -3851.963867 0.507189 MDMin: 39 16:40:35 -3851.963883 0.486302 MDMin: 40 16:40:36 -3851.963932 0.411376 MDMin: 41 16:40:36 -3851.963998 0.295854 MDMin: 42 16:40:37 -3851.964028 0.244543 MDMin: 43 16:40:37 -3851.964040 0.226462 MDMin: 44 16:40:37 -3851.964078 0.166445 MDMin: 45 16:40:38 -3851.964116 0.132377 MDMin: 46 16:40:38 -3851.964131 0.122438 MDMin: 47 16:40:39 -3851.964150 0.108480 MDMin: 48 16:40:39 -3851.964180 0.082694 MDMin: 49 16:40:40 -3851.964208 0.057683 MDMin: 50 16:40:40 -3851.964219 0.049675 MDMin: 51 16:40:41 -3851.964235 0.037851 MDMin: 52 16:40:41 -3851.964260 0.028198 MDMin: 53 16:40:42 -3851.964281 0.028398 MDMin: 54 16:40:42 -3851.964289 0.028576 MDMin: 55 16:40:43 -3851.964303 0.028914 MDMin: 56 16:40:43 -3851.964322 0.029523 MDMin: 57 16:40:44 -3851.964339 0.030158 MDMin: 58 16:40:44 -3851.964346 0.030444 MDMin: 59 16:40:45 -3851.964355 0.030875 MDMin: 60 16:40:45 -3851.964369 0.031663 MDMin: 61 16:40:46 -3851.964382 0.032603 MDMin: 62 16:40:46 -3851.964388 0.033150 MDMin: 63 16:40:47 -3851.964394 0.033694 MDMin: 64 16:40:47 -3851.964404 0.034735 MDMin: 65 16:40:48 -3851.964415 0.036254 MDMin: 66 16:40:48 -3851.964423 0.037441 MDMin: 67 16:40:49 -3851.964427 0.038205 MDMin: 68 16:40:49 -3851.964434 0.039716 MDMin: 69 16:40:50 -3851.964444 0.042251 MDMin: 70 16:40:50 -3851.964452 0.044848 MDMin: 71 16:40:50 -3851.964456 0.046309 MDMin: 72 16:40:50 -3851.964460 0.048385 MDMin: 73 16:40:50 -3851.964467 0.051971 MDMin: 74 16:40:50 -3851.964474 0.056428 MDMin: 75 16:40:50 -3851.964478 0.059779 MDMin: 76 16:40:50 -3851.964482 0.062930 MDMin: 77 16:40:50 -3851.964487 0.068251 MDMin: 78 16:40:50 -3851.964493 0.075975 MDMin: 79 16:40:50 -3851.964498 0.083504 MDMin: 80 16:40:51 -3851.964501 0.089582 MDMin: 81 16:40:51 -3851.964505 0.098047 MDMin: 82 16:40:52 -3851.964510 0.110735 MDMin: 83 16:40:52 -3851.964514 0.125316 MDMin: 84 16:40:53 -3851.964518 0.138180 MDMin: 85 16:40:53 -3851.964521 0.152243 MDMin: 86 16:40:53 -3851.964525 0.171739 MDMin: 87 16:40:53 -3851.964529 0.195296 MDMin: 88 16:40:54 -3851.964532 0.217240 MDMin: 89 16:40:54 -3851.964535 0.236888 MDMin: 90 16:40:54 -3851.964539 0.258175 MDMin: 91 16:40:54 -3851.964542 0.278982 MDMin: 92 16:40:54 -3851.964546 0.292693 MDMin: 93 16:40:54 -3851.964549 0.297557 MDMin: 94 16:40:54 -3851.964552 0.293935 MDMin: 95 16:40:54 -3851.964555 0.277600 MDMin: 96 16:40:54 -3851.964558 0.247871 MDMin: 97 16:40:55 -3851.964561 0.234783 MDMin: 98 16:40:55 -3851.964564 0.248237 MDMin: 99 16:40:55 -3851.964567 0.258768 MDMin: 100 16:40:55 -3851.964570 0.261046 MDMin: 101 16:40:55 -3851.964573 0.254735 MDMin: 102 16:40:56 -3851.964575 0.241490 MDMin: 103 16:40:56 -3851.964578 0.220937 MDMin: 104 16:40:56 -3851.964581 0.197990 MDMin: 105 16:40:56 -3851.964584 0.197972 MDMin: 106 16:40:56 -3851.964586 0.200420 MDMin: 107 16:40:56 -3851.964589 0.193209 MDMin: 108 16:40:57 -3851.964592 0.177765 MDMin: 109 16:40:57 -3851.964594 0.159795 MDMin: 110 16:40:57 -3851.964597 0.141890 MDMin: 111 16:40:57 -3851.964599 0.122118 MDMin: 112 16:40:57 -3851.964602 0.102128 MDMin: 113 16:40:57 -3851.964604 0.085825 MDMin: 114 16:40:57 -3851.964607 0.072191 MDMin: 115 16:40:57 -3851.964609 0.058281 MDMin: 116 16:40:57 -3851.964612 0.045262 MDMin: 117 16:40:58 -3851.964614 0.035528 MDMin: 118 16:40:58 -3851.964616 0.027738 MDMin: 119 16:40:58 -3851.964619 0.024805 MDMin: 120 16:40:59 -3851.964621 0.022731 MDMin: 121 16:40:59 -3851.964623 0.023296 MDMin: 122 16:40:59 -3851.964625 0.024049 MDMin: 123 16:41:00 -3851.964628 0.025418 MDMin: 124 16:41:00 -3851.964630 0.027846 MDMin: 125 16:41:01 -3851.964632 0.031085 MDMin: 126 16:41:01 -3851.964634 0.035341 MDMin: 127 16:41:02 -3851.964636 0.043163 MDMin: 128 16:41:02 -3851.964639 0.057013 MDMin: 129 16:41:02 -3851.964641 0.074571 MDMin: 130 16:41:03 -3851.964643 0.093549 MDMin: 131 16:41:03 -3851.964645 0.114896 MDMin: 132 16:41:03 -3851.964647 0.123823 MDMin: 133 16:41:03 -3851.964649 0.106891 MDMin: 134 16:41:03 -3851.964651 0.081784 MDMin: 135 16:41:03 -3851.964653 0.056771 MDMin: 136 16:41:03 -3851.964655 0.037418 MDMin: 137 16:41:03 -3851.964656 0.038371 MDMin: 138 16:41:03 -3851.964658 0.039062 MDMin: 139 16:41:04 -3851.964660 0.039894 MDMin: 140 16:41:04 -3851.964662 0.040941 MDMin: 141 16:41:04 -3851.964664 0.041868 MDMin: 142 16:41:05 -3851.964665 0.042572 MDMin: 143 16:41:05 -3851.964667 0.043479 MDMin: 144 16:41:05 -3851.964669 0.044653 MDMin: 145 16:41:06 -3851.964670 0.045669 MDMin: 146 16:41:06 -3851.964672 0.046390 MDMin: 147 16:41:06 -3851.964673 0.047325 MDMin: 148 16:41:06 -3851.964675 0.048555 MDMin: 149 16:41:06 -3851.964677 0.049616 MDMin: 150 16:41:06 -3851.964678 0.050329 MDMin: 151 16:41:07 -3851.964679 0.051257 MDMin: 152 16:41:07 -3851.964681 0.052518 MDMin: 153 16:41:08 -3851.964683 0.053640 MDMin: 154 16:41:08 -3851.964390 0.313793 MDMin: 155 16:41:08 -3851.964106 0.300885 MDMin: 156 16:41:08 -3851.963361 0.296376 MDMin: 157 16:41:09 -3851.961975 0.333997 MDMin: 158 16:41:09 -3851.960358 0.332179 MDMin: 159 16:41:09 -3851.959894 0.322032 MDMin: 160 16:41:09 -3851.959637 0.314251 MDMin: 161 16:41:09 -3851.958949 0.285561 MDMin: 162 16:41:09 -3851.958049 0.309255 MDMin: 163 16:41:09 -3851.957311 0.450145 MDMin: 164 16:41:10 -3851.956989 0.507818 MDMin: 165 16:41:10 -3851.956863 0.542976 MDMin: 166 16:41:10 -3851.956776 0.468644 MDMin: 167 16:41:11 -3851.956771 0.239182 MDMin: 168 16:41:11 -3851.956830 0.170337 MDMin: 169 16:41:12 -3851.956946 0.117201 MDMin: 170 16:41:12 -3851.957259 0.085749 MDMin: 171 16:41:13 -3851.957787 0.108436 MDMin: 172 16:41:13 -3851.958188 0.123812 MDMin: 173 16:41:14 -3851.958592 0.138566 MDMin: 174 16:41:14 -3851.959320 0.163680 MDMin: 175 16:41:15 -3851.960374 0.197157 MDMin: 176 16:41:16 -3851.961339 0.224299 MDMin: 177 16:41:16 -3851.962015 0.240928 MDMin: 178 16:41:17 -3851.962905 0.259744 MDMin: 179 16:41:18 -3851.964153 0.279396 MDMin: 180 16:41:18 -3851.965425 0.289428 MDMin: 181 16:41:18 -3851.966345 0.290301 MDMin: 182 16:41:19 -3851.967260 0.287072 MDMin: 183 16:41:20 -3851.968491 0.277260 MDMin: 184 16:41:20 -3851.969835 0.259956 MDMin: 185 16:41:20 -3851.970851 0.243655 MDMin: 186 16:41:20 -3851.971718 0.228592 MDMin: 187 16:41:20 -3851.972859 0.212679 MDMin: 188 16:41:21 -3851.974164 0.216331 MDMin: 189 16:41:21 -3851.975168 0.236221 MDMin: 190 16:41:21 -3851.975942 0.253802 MDMin: 191 16:41:22 -3851.976956 0.279196 MDMin: 192 16:41:22 -3851.978163 0.312930 MDMin: 193 16:41:22 -3851.979141 0.343374 MDMin: 194 16:41:23 -3851.979841 0.366371 MDMin: 195 16:41:23 -3851.980681 0.393059 MDMin: 196 16:41:23 -3851.981701 0.421001 MDMin: 197 16:41:24 -3851.982611 0.437982 MDMin: 198 16:41:24 -3851.983252 0.442830 MDMin: 199 16:41:24 -3851.983916 0.439840 MDMin: 200 16:41:25 -3851.984735 0.423952 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3852.262561 Iterations: 15 Function evaluations: 30 Formation Energy: 3.8599999999260035 Migration Energy: 0.01743937705487042 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [3, 0.032690900960233193, 3.859999999926572] [4, 0.021339570068903413, 3.8599999999260035] [5, 0.01743937705487042, 3.8599999999260035] [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: [0.032690900960233193, 0.021339570068903413] Fitting Results: (array([0.01305617, 0.53013783]), 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: [0.021339570068903413, 0.01743937705487042] Fitting Results: (array([0.01334737, 0.51150072]), 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: [0.032690900960233193, 0.021339570068903413, 0.01743937705487042] Fitting Results: (array([0.01318101, 0.52630631]), array([6.8090847e-09]), 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: [3.859999999926572, 3.8599999999260035] Fitting Results: (array([3.86000000e+00, 2.65445144e-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: [3.8599999999260035, 3.8599999999260035] Fitting Results: (array([ 3.86000000e+00, -1.21949032e-17]), 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: [3.859999999926572, 3.8599999999260035, 3.8599999999260035] Fitting Results: (array([3.86000000e+00, 2.10894391e-11]), array([1.38154889e-26]), 2, array([1.73240492, 0.02128544])) Vacancy Migration Energy: [0.013347371269655474, 0.00016635959283912982] Vacancy Formation Energy: [3.8599999999260013, 2.327027459614328e-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" 0.013347371269655474 "source-unit" "eV" "source-std-uncert-value" 0.00016635959283912982 } "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" 5.6536210402846345 "source-unit" "angstrom" } "host-b" { "source-value" 5.6536210402846345 "source-unit" "angstrom" } "host-c" { "source-value" 5.6536210402846345 "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" [ "Ge" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 3.8599999999260013 "source-unit" "eV" "source-std-uncert-value" 2.327027459614328e-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" 5.6536210402846345 "source-unit" "angstrom" } "host-b" { "source-value" 5.6536210402846345 "source-unit" "angstrom" } "host-c" { "source-value" 5.6536210402846345 "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" [ "Ge" ] } "reservoir-cohesive-potential-energy" { "source-value" -30.879999999410863 "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" 5.6536210402846345 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.6536210402846345 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.6536210402846345 "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" [ "Ge" ] } } ]