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 MEAM_LAMMPS_KimShinLee_2008_Ge__MO_657096500078_001 diamond [5.658032611012459] 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 10:22:13 -822.600215 1.2953 MDMin: 1 10:22:13 -822.795039 1.0967 MDMin: 2 10:22:14 -823.190233 25.9175 MDMin: 3 10:22:14 -818.618197 2.8099 MDMin: 4 10:22:14 -819.034402 2.6849 MDMin: 5 10:22:15 -820.127233 1.9748 MDMin: 6 10:22:15 -821.216126 1.1348 MDMin: 7 10:22:15 -821.828337 1.1545 MDMin: 8 10:22:16 -822.157643 1.1055 MDMin: 9 10:22:16 -822.339750 0.8425 MDMin: 10 10:22:16 -822.609794 13.4192 MDMin: 11 10:22:16 -820.662984 2.6216 MDMin: 12 10:22:16 -821.829159 2.3953 MDMin: 13 10:22:16 -822.893666 1.5143 MDMin: 14 10:22:16 -823.141858 1.5044 MDMin: 15 10:22:16 -823.148446 22.0151 MDMin: 16 10:22:16 -819.322206 2.8347 MDMin: 17 10:22:16 -820.319258 2.2646 MDMin: 18 10:22:16 -822.351649 12.7948 MDMin: 19 10:22:17 -822.891320 2.1924 MDMin: 20 10:22:17 -823.342221 1.9998 MDMin: 21 10:22:17 -823.770346 5.4481 MDMin: 22 10:22:17 -823.988683 1.2322 MDMin: 23 10:22:17 -823.990012 0.9432 MDMin: 24 10:22:17 -823.992345 0.5495 MDMin: 25 10:22:18 -823.994595 1.1806 MDMin: 26 10:22:18 -823.995303 0.6321 MDMin: 27 10:22:18 -823.995671 0.3753 MDMin: 28 10:22:18 -823.996312 0.3619 MDMin: 29 10:22:18 -823.997057 0.3457 MDMin: 30 10:22:19 -823.997684 0.3430 MDMin: 31 10:22:20 -823.997971 0.3586 MDMin: 32 10:22:20 -823.998112 0.5008 MDMin: 33 10:22:21 -823.998302 20.9048 MDMin: 34 10:22:21 -821.928879 1.9839 MDMin: 35 10:22:22 -822.524485 1.8442 MDMin: 36 10:22:22 -823.806512 2.3126 MDMin: 37 10:22:23 -823.273363 9.1262 MDMin: 38 10:22:23 -823.475539 1.4644 MDMin: 39 10:22:24 -823.534083 1.4268 MDMin: 40 10:22:24 -823.687192 1.2678 MDMin: 41 10:22:25 -823.987244 31.4996 MDMin: 42 10:22:25 -817.265076 3.1915 MDMin: 43 10:22:25 -819.723398 16.6053 MDMin: 44 10:22:26 -820.628139 2.2866 MDMin: 45 10:22:26 -821.082146 1.2968 MDMin: 46 10:22:27 -821.758901 18.3264 MDMin: 47 10:22:27 -818.137616 3.6349 MDMin: 48 10:22:28 -820.004139 4.0764 MDMin: 49 10:22:28 -822.497390 2.1286 MDMin: 50 10:22:28 -823.023212 1.4753 MDMin: 51 10:22:29 -823.680443 12.8846 MDMin: 52 10:22:29 -822.256112 2.1212 MDMin: 53 10:22:30 -823.094049 1.8317 MDMin: 54 10:22:30 -823.968659 1.1688 MDMin: 55 10:22:31 -823.999355 0.9146 MDMin: 56 10:22:31 -823.999411 26.4772 MDMin: 57 10:22:32 -819.634970 3.8397 MDMin: 58 10:22:32 -820.784814 2.7584 MDMin: 59 10:22:33 -822.554928 1.9672 MDMin: 60 10:22:33 -823.749821 6.4772 MDMin: 61 10:22:34 -823.535408 1.6446 MDMin: 62 10:22:34 -823.999485 1.5213 MDMin: 63 10:22:35 -823.999548 1.2643 MDMin: 64 10:22:35 -823.999582 0.5536 MDMin: 65 10:22:35 -823.999610 11.9659 MDMin: 66 10:22:36 -823.579235 21.5821 MDMin: 67 10:22:36 -823.898015 13.2272 MDMin: 68 10:22:37 -823.999735 1.0552 MDMin: 69 10:22:37 -823.999762 22.9131 MDMin: 70 10:22:38 -821.763418 2.1617 MDMin: 71 10:22:38 -822.264959 2.0545 MDMin: 72 10:22:39 -823.387534 1.8126 MDMin: 73 10:22:39 -823.999795 1.1857 MDMin: 74 10:22:39 -823.905363 0.9822 MDMin: 75 10:22:40 -823.999840 0.6003 MDMin: 76 10:22:41 -823.999838 0.5573 MDMin: 77 10:22:41 -823.999813 2.9957 MDMin: 78 10:22:42 -823.999793 1.4184 MDMin: 79 10:22:42 -823.999787 8.9202 MDMin: 80 10:22:43 -823.999774 12.2620 MDMin: 81 10:22:43 -823.999762 1.1938 MDMin: 82 10:22:44 -823.999756 1.1058 MDMin: 83 10:22:44 -823.999739 0.7331 MDMin: 84 10:22:44 -823.824751 1.3962 MDMin: 85 10:22:45 -822.381398 0.8168 MDMin: 86 10:22:45 -823.999726 31.5224 MDMin: 87 10:22:46 -814.192964 9.0645 MDMin: 88 10:22:46 -817.844140 8.0383 MDMin: 89 10:22:47 -820.645214 2.9498 MDMin: 90 10:22:47 -823.175744 41.3867 MDMin: 91 10:22:48 -818.851907 3.9267 MDMin: 92 10:22:48 -820.873258 15.6992 MDMin: 93 10:22:48 -822.135444 10.6839 MDMin: 94 10:22:49 -822.691221 1.3453 MDMin: 95 10:22:49 -823.036179 1.1873 MDMin: 96 10:22:50 -823.575141 1.0794 MDMin: 97 10:22:50 -823.999262 0.9421 MDMin: 98 10:22:51 -823.999089 3.5044 MDMin: 99 10:22:51 -823.998992 1.1913 MDMin: 100 10:22:51 -823.998918 0.5704 MDMin: 101 10:22:52 -823.998767 22.6122 MDMin: 102 10:22:52 -820.188433 2.2944 MDMin: 103 10:22:52 -821.132048 1.8918 MDMin: 104 10:22:53 -822.761296 1.6794 MDMin: 105 10:22:53 -823.998702 0.7203 MDMin: 106 10:22:54 -823.998416 0.9854 MDMin: 107 10:22:54 -823.998290 1.0061 MDMin: 108 10:22:55 -823.315114 0.5680 MDMin: 109 10:22:55 -823.456429 42.7420 MDMin: 110 10:22:56 -822.274128 8.8562 MDMin: 111 10:22:56 -823.117720 9.6318 MDMin: 112 10:22:56 -823.600683 39.1850 MDMin: 113 10:22:57 -810.173179 16.0727 MDMin: 114 10:22:57 -817.210731 2.5487 MDMin: 115 10:22:58 -819.507784 33.4932 MDMin: 116 10:22:58 -814.867454 14.1119 MDMin: 117 10:22:58 -820.470783 1.7255 MDMin: 118 10:22:59 -821.185474 1.7163 MDMin: 119 10:22:59 -821.868799 1.7936 MDMin: 120 10:23:00 -822.419193 1.8940 MDMin: 121 10:23:00 -822.897352 13.2431 MDMin: 122 10:23:00 -823.297955 1.7759 MDMin: 123 10:23:01 -823.905501 1.7686 MDMin: 124 10:23:01 -823.845513 3.1536 MDMin: 125 10:23:02 -823.997907 1.4156 MDMin: 126 10:23:02 -823.997899 32.1776 MDMin: 127 10:23:03 -822.881782 1.2927 MDMin: 128 10:23:03 -823.115010 1.1247 MDMin: 129 10:23:04 -823.566171 0.9072 MDMin: 130 10:23:04 -823.988445 0.7516 MDMin: 131 10:23:04 -823.997055 1.2332 MDMin: 132 10:23:05 -823.973665 3.0151 MDMin: 133 10:23:05 -823.996960 0.9468 MDMin: 134 10:23:06 -823.996779 0.6162 MDMin: 135 10:23:06 -823.996550 0.5634 MDMin: 136 10:23:07 -823.996255 35.9393 MDMin: 137 10:23:07 -810.732027 18.2523 MDMin: 138 10:23:08 -820.945958 2.6403 MDMin: 139 10:23:08 -823.359298 1.5840 MDMin: 140 10:23:09 -823.996143 1.0259 MDMin: 141 10:23:09 -823.996053 0.9192 MDMin: 142 10:23:09 -823.995835 31.5188 MDMin: 143 10:23:10 -822.485071 11.6636 MDMin: 144 10:23:10 -822.978165 23.2919 MDMin: 145 10:23:11 -821.756182 1.8931 MDMin: 146 10:23:11 -822.225154 4.0719 MDMin: 147 10:23:12 -823.110125 1.7032 MDMin: 148 10:23:12 -823.879750 0.7701 MDMin: 149 10:23:12 -823.995474 0.7526 MDMin: 150 10:23:13 -823.995236 1.4382 MDMin: 151 10:23:13 -823.666714 1.2429 MDMin: 152 10:23:13 -823.767846 1.0062 MDMin: 153 10:23:14 -823.995112 0.9127 MDMin: 154 10:23:14 -823.994975 54.1671 MDMin: 155 10:23:15 -822.715823 3.0335 MDMin: 156 10:23:15 -823.045589 1.5351 MDMin: 157 10:23:15 -823.707312 9.7279 MDMin: 158 10:23:16 -823.877291 3.1904 MDMin: 159 10:23:16 -823.994892 1.3416 MDMin: 160 10:23:16 -823.994778 3.6601 MDMin: 161 10:23:17 -823.984233 3.0465 MDMin: 162 10:23:18 -823.994694 0.7940 MDMin: 163 10:23:18 -823.973962 2.8669 MDMin: 164 10:23:18 -823.994491 3.0278 MDMin: 165 10:23:19 -823.994397 0.8921 MDMin: 166 10:23:19 -823.994316 12.3641 MDMin: 167 10:23:20 -823.994216 1.3667 MDMin: 168 10:23:21 -823.994165 1.3328 MDMin: 169 10:23:21 -823.976183 6.9238 MDMin: 170 10:23:21 -823.994065 1.1754 MDMin: 171 10:23:22 -823.994019 1.0534 MDMin: 172 10:23:22 -823.993870 5.6475 MDMin: 173 10:23:22 -823.993780 1.1676 MDMin: 174 10:23:23 -823.993733 0.9271 MDMin: 175 10:23:23 -823.993587 0.5145 MDMin: 176 10:23:23 -823.939607 2.7853 MDMin: 177 10:23:23 -823.972624 3.0766 MDMin: 178 10:23:24 -823.993298 0.7600 MDMin: 179 10:23:24 -823.993205 0.5559 MDMin: 180 10:23:24 -823.993038 0.5381 MDMin: 181 10:23:25 -823.992793 0.8712 MDMin: 182 10:23:25 -823.975974 17.2568 MDMin: 183 10:23:25 -823.063808 3.5087 MDMin: 184 10:23:25 -823.495310 29.9992 MDMin: 185 10:23:25 -822.863216 1.3969 MDMin: 186 10:23:26 -823.122271 1.0076 MDMin: 187 10:23:26 -823.555715 1.5602 MDMin: 188 10:23:26 -823.863968 0.8828 MDMin: 189 10:23:26 -823.831196 2.6748 MDMin: 190 10:23:27 -823.949902 3.0596 MDMin: 191 10:23:27 -823.950034 14.1508 MDMin: 192 10:23:27 -823.720321 1.4031 MDMin: 193 10:23:28 -823.896608 1.3310 MDMin: 194 10:23:28 -823.992329 1.7888 MDMin: 195 10:23:28 -823.992204 1.1558 MDMin: 196 10:23:28 -823.992072 0.8430 MDMin: 197 10:23:29 -823.073323 17.2653 MDMin: 198 10:23:29 -822.520305 14.4830 MDMin: 199 10:23:29 -823.183208 2.7085 MDMin: 200 10:23:30 -823.605771 1.3925 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 823.991768 Iterations: 17 Function evaluations: 34 Formation Energy: 2.308976319676617 Migration Energy: 1.4492557981650407 Calculating Size 4 ... Step Time Energy fmax MDMin: 0 10:23:31 -1962.197970 1.2938 MDMin: 1 10:23:31 -1962.392229 1.0950 MDMin: 2 10:23:32 -1962.785719 21.4027 MDMin: 3 10:23:32 -1961.321949 8.4181 MDMin: 4 10:23:32 -1959.953926 1.7533 MDMin: 5 10:23:33 -1961.015724 17.5547 MDMin: 6 10:23:33 -1961.482774 1.4879 MDMin: 7 10:23:34 -1961.915953 1.4128 MDMin: 8 10:23:34 -1962.529631 1.2649 MDMin: 9 10:23:35 -1962.949063 2.0991 MDMin: 10 10:23:35 -1962.342289 16.0186 MDMin: 11 10:23:36 -1959.871014 3.5324 MDMin: 12 10:23:36 -1961.939838 2.3927 MDMin: 13 10:23:37 -1962.664887 48.3131 MDMin: 14 10:23:38 -1951.252101 11.5846 MDMin: 15 10:23:38 -1957.874500 5.9161 MDMin: 16 10:23:39 -1961.292475 30.8189 MDMin: 17 10:23:39 -1957.208629 5.9240 MDMin: 18 10:23:40 -1959.309416 3.0096 MDMin: 19 10:23:40 -1960.737413 32.3163 MDMin: 20 10:23:41 -1947.896097 14.6171 MDMin: 21 10:23:41 -1956.884625 4.3821 MDMin: 22 10:23:42 -1960.108854 1.8106 MDMin: 23 10:23:42 -1961.447296 1.7335 MDMin: 24 10:23:42 -1962.241137 20.2446 MDMin: 25 10:23:43 -1958.933516 3.5669 MDMin: 26 10:23:43 -1960.403515 3.0467 MDMin: 27 10:23:43 -1962.726957 2.0151 MDMin: 28 10:23:43 -1963.381877 1.0540 MDMin: 29 10:23:43 -1963.516694 3.1973 MDMin: 30 10:23:44 -1963.340447 62.8055 MDMin: 31 10:23:45 -1952.580981 14.2652 MDMin: 32 10:23:45 -1961.122994 3.2129 MDMin: 33 10:23:46 -1962.883772 3.2523 MDMin: 34 10:23:46 -1963.603021 1.3428 MDMin: 35 10:23:46 -1963.603674 0.6685 MDMin: 36 10:23:47 -1963.604618 0.5790 MDMin: 37 10:23:47 -1963.605143 0.6354 MDMin: 38 10:23:48 -1963.605386 0.3037 MDMin: 39 10:23:48 -1963.605770 0.3042 MDMin: 40 10:23:48 -1963.606287 0.3297 MDMin: 41 10:23:49 -1963.551782 3.1476 MDMin: 42 10:23:49 -1963.606856 0.7828 MDMin: 43 10:23:50 -1963.606998 0.3980 MDMin: 44 10:23:50 -1963.607215 0.4340 MDMin: 45 10:23:51 -1963.607504 0.4869 MDMin: 46 10:23:51 -1963.567855 2.7460 MDMin: 47 10:23:52 -1963.607855 0.7743 MDMin: 48 10:23:52 -1963.607959 0.5213 MDMin: 49 10:23:53 -1963.608062 0.5033 MDMin: 50 10:23:53 -1963.608199 0.4495 MDMin: 51 10:23:54 -1963.608324 17.1868 MDMin: 52 10:23:54 -1962.626889 4.9206 MDMin: 53 10:23:54 -1963.222478 1.7089 MDMin: 54 10:23:55 -1963.515391 13.0384 MDMin: 55 10:23:55 -1963.509333 3.1725 MDMin: 56 10:23:56 -1963.608512 1.2249 MDMin: 57 10:23:56 -1963.608511 21.7802 MDMin: 58 10:23:56 -1958.763774 3.2273 MDMin: 59 10:23:57 -1960.331994 2.1939 MDMin: 60 10:23:57 -1962.653349 1.8739 MDMin: 61 10:23:58 -1963.417818 3.2027 MDMin: 62 10:23:58 -1963.461487 1.7110 MDMin: 63 10:23:58 -1963.608210 0.5495 MDMin: 64 10:23:58 -1963.608118 26.8288 MDMin: 65 10:23:59 -1959.639251 3.2145 MDMin: 66 10:23:59 -1960.676395 2.3729 MDMin: 67 10:24:00 -1962.284989 1.6131 MDMin: 68 10:24:00 -1963.454473 1.6390 MDMin: 69 10:24:00 -1963.607641 1.0652 MDMin: 70 10:24:00 -1963.586098 3.0531 MDMin: 71 10:24:01 -1963.607502 0.7568 MDMin: 72 10:24:01 -1963.607434 0.5413 MDMin: 73 10:24:01 -1963.607305 0.5115 MDMin: 74 10:24:02 -1963.607110 0.4752 MDMin: 75 10:24:02 -1963.503121 2.7833 MDMin: 76 10:24:03 -1963.579190 1.8285 MDMin: 77 10:24:03 -1963.606840 40.0494 MDMin: 78 10:24:03 -1961.953929 2.4984 MDMin: 79 10:24:04 -1962.230375 1.7227 MDMin: 80 10:24:04 -1962.765320 0.7787 MDMin: 81 10:24:04 -1963.212574 1.5390 MDMin: 82 10:24:05 -1963.115273 1.2659 MDMin: 83 10:24:05 -1963.193061 1.2288 MDMin: 84 10:24:06 -1963.337824 1.0615 MDMin: 85 10:24:06 -1963.447159 1.7285 MDMin: 86 10:24:06 -1963.466852 0.6511 MDMin: 87 10:24:07 -1963.479931 41.2553 MDMin: 88 10:24:07 -1957.766711 3.0584 MDMin: 89 10:24:08 -1958.930302 2.7670 MDMin: 90 10:24:08 -1961.239569 15.3840 MDMin: 91 10:24:08 -1961.959138 1.3691 MDMin: 92 10:24:09 -1962.392914 1.2263 MDMin: 93 10:24:09 -1963.084239 15.2280 MDMin: 94 10:24:09 -1961.206329 2.1947 MDMin: 95 10:24:10 -1962.035714 1.6852 MDMin: 96 10:24:10 -1963.418634 1.4675 MDMin: 97 10:24:11 -1963.516710 0.8539 MDMin: 98 10:24:11 -1963.539276 0.5271 MDMin: 99 10:24:11 -1963.560116 50.2619 MDMin: 100 10:24:12 -1962.450053 8.6279 MDMin: 101 10:24:12 -1962.735729 1.7485 MDMin: 102 10:24:13 -1963.260567 1.3060 MDMin: 103 10:24:13 -1963.587311 1.3043 MDMin: 104 10:24:13 -1963.593410 0.5367 MDMin: 105 10:24:14 -1963.600182 0.5609 MDMin: 106 10:24:14 -1963.604148 0.2805 MDMin: 107 10:24:14 -1963.604786 0.4687 MDMin: 108 10:24:15 -1963.604708 1.0834 MDMin: 109 10:24:15 -1963.604611 0.5713 MDMin: 110 10:24:16 -1963.604506 0.5403 MDMin: 111 10:24:16 -1963.604418 0.9784 MDMin: 112 10:24:17 -1963.604355 1.7382 MDMin: 113 10:24:17 -1963.604284 0.9283 MDMin: 114 10:24:17 -1963.604261 0.3447 MDMin: 115 10:24:17 -1963.604188 0.5864 MDMin: 116 10:24:17 -1963.604104 23.0460 MDMin: 117 10:24:18 -1959.741609 1.8718 MDMin: 118 10:24:18 -1960.427764 1.7714 MDMin: 119 10:24:19 -1961.822187 1.4204 MDMin: 120 10:24:19 -1962.917934 1.0268 MDMin: 121 10:24:19 -1963.538633 1.3518 MDMin: 122 10:24:20 -1963.575984 0.9140 MDMin: 123 10:24:20 -1963.581080 0.3652 MDMin: 124 10:24:21 -1963.589982 0.3008 MDMin: 125 10:24:21 -1963.594868 0.5298 MDMin: 126 10:24:21 -1963.596005 0.7644 MDMin: 127 10:24:21 -1963.596186 0.2522 MDMin: 128 10:24:22 -1963.596346 0.2483 MDMin: 129 10:24:22 -1963.596183 0.3091 MDMin: 130 10:24:23 -1963.529966 22.4927 MDMin: 131 10:24:23 -1960.298029 1.8773 MDMin: 132 10:24:23 -1960.902733 1.8179 MDMin: 133 10:24:24 -1962.194942 1.5521 MDMin: 134 10:24:24 -1963.253971 0.8476 MDMin: 135 10:24:24 -1963.461788 1.5607 MDMin: 136 10:24:25 -1963.454934 2.7077 MDMin: 137 10:24:25 -1963.602412 0.8529 MDMin: 138 10:24:25 -1963.602750 8.0350 MDMin: 139 10:24:26 -1963.587798 1.6865 MDMin: 140 10:24:26 -1963.602709 0.8353 MDMin: 141 10:24:26 -1963.602681 0.6166 MDMin: 142 10:24:27 -1963.478121 0.4846 MDMin: 143 10:24:27 -1963.493295 5.1077 MDMin: 144 10:24:28 -1963.602555 1.1645 MDMin: 145 10:24:28 -1963.602549 0.9246 MDMin: 146 10:24:28 -1963.602532 0.4200 MDMin: 147 10:24:28 -1963.558681 0.7638 MDMin: 148 10:24:28 -1963.547841 2.7977 MDMin: 149 10:24:29 -1963.602481 0.9189 MDMin: 150 10:24:29 -1963.594590 16.9501 MDMin: 151 10:24:30 -1962.601777 1.9262 MDMin: 152 10:24:30 -1963.047151 1.8481 MDMin: 153 10:24:30 -1963.586775 5.6250 MDMin: 154 10:24:31 -1963.602500 7.4189 MDMin: 155 10:24:32 -1963.602509 1.1184 MDMin: 156 10:24:32 -1963.602520 0.7822 MDMin: 157 10:24:32 -1963.576865 1.1338 MDMin: 158 10:24:33 -1963.602583 0.6891 MDMin: 159 10:24:33 -1963.602613 1.7849 MDMin: 160 10:24:34 -1963.141954 0.9975 MDMin: 161 10:24:34 -1963.259619 0.9535 MDMin: 162 10:24:35 -1963.561753 45.9946 MDMin: 163 10:24:35 -1956.637456 7.1575 MDMin: 164 10:24:35 -1959.606542 4.1837 MDMin: 165 10:24:35 -1961.825540 2.0429 MDMin: 166 10:24:35 -1962.573145 1.1144 MDMin: 167 10:24:35 -1963.045138 1.2487 MDMin: 168 10:24:35 -1963.333259 0.8732 MDMin: 169 10:24:36 -1963.356764 16.4683 MDMin: 170 10:24:36 -1960.778275 2.4518 MDMin: 171 10:24:36 -1961.782718 3.4647 MDMin: 172 10:24:37 -1963.300188 1.8192 MDMin: 173 10:24:37 -1963.259110 0.7763 MDMin: 174 10:24:37 -1963.256567 1.0390 MDMin: 175 10:24:37 -1963.242325 0.5763 MDMin: 176 10:24:38 -1963.228730 0.4694 MDMin: 177 10:24:38 -1963.193300 1.7348 MDMin: 178 10:24:38 -1963.169005 23.7411 MDMin: 179 10:24:39 -1961.183938 7.2128 MDMin: 180 10:24:39 -1961.678843 1.9037 MDMin: 181 10:24:40 -1962.708237 16.9996 MDMin: 182 10:24:40 -1961.500856 2.4481 MDMin: 183 10:24:40 -1962.226284 2.1464 MDMin: 184 10:24:41 -1963.194756 1.0904 MDMin: 185 10:24:41 -1963.164400 1.0635 MDMin: 186 10:24:41 -1963.128136 29.3482 MDMin: 187 10:24:42 -1959.183564 3.9237 MDMin: 188 10:24:42 -1960.343166 2.5528 MDMin: 189 10:24:42 -1962.036743 20.7385 MDMin: 190 10:24:43 -1960.639740 2.1364 MDMin: 191 10:24:43 -1961.290799 2.0610 MDMin: 192 10:24:43 -1962.643379 1.7662 MDMin: 193 10:24:44 -1963.092812 2.6244 MDMin: 194 10:24:44 -1963.137189 1.0319 MDMin: 195 10:24:44 -1963.281661 0.7745 MDMin: 196 10:24:45 -1963.406822 0.6599 MDMin: 197 10:24:45 -1963.490756 1.3570 MDMin: 198 10:24:45 -1963.526942 2.0116 MDMin: 199 10:24:45 -1963.552159 0.7223 MDMin: 200 10:24:46 -1963.620924 0.9508 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1963.610244 Iterations: 18 Function evaluations: 36 Formation Energy: 2.3064989652075383 Migration Energy: 1.43325694947157 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 10:24:48 -3840.997844 1.2928 MDMin: 1 10:24:48 -3841.191871 1.0943 MDMin: 2 10:24:48 -3841.584865 20.2615 MDMin: 3 10:24:49 -3840.275710 1.9346 MDMin: 4 10:24:49 -3840.835856 4.7112 MDMin: 5 10:24:50 -3839.472298 1.6177 MDMin: 6 10:24:50 -3840.315347 13.4019 MDMin: 7 10:24:50 -3840.633281 1.2573 MDMin: 8 10:24:51 -3840.797717 1.1654 MDMin: 9 10:24:51 -3841.175172 0.8923 MDMin: 10 10:24:51 -3841.554169 3.2884 MDMin: 11 10:24:52 -3841.660214 15.1445 MDMin: 12 10:24:52 -3841.716736 4.1764 MDMin: 13 10:24:53 -3841.043275 1.4175 MDMin: 14 10:24:53 -3841.767262 0.8103 MDMin: 15 10:24:54 -3841.914518 2.9848 MDMin: 16 10:24:54 -3841.950334 11.3147 MDMin: 17 10:24:54 -3841.821072 2.0877 MDMin: 18 10:24:55 -3841.999130 1.5851 MDMin: 19 10:24:55 -3842.110806 12.8289 MDMin: 20 10:24:55 -3841.272159 2.8321 MDMin: 21 10:24:56 -3842.046253 2.2754 MDMin: 22 10:24:56 -3842.386235 1.3132 MDMin: 23 10:24:56 -3842.391851 0.6031 MDMin: 24 10:24:56 -3842.396531 17.9495 MDMin: 25 10:24:57 -3839.070131 37.0805 MDMin: 26 10:24:57 -3840.596193 2.3886 MDMin: 27 10:24:57 -3841.134218 2.3075 MDMin: 28 10:24:58 -3841.869327 1.6436 MDMin: 29 10:24:58 -3842.199814 0.8585 MDMin: 30 10:24:59 -3842.405811 6.4428 MDMin: 31 10:24:59 -3842.140868 2.1671 MDMin: 32 10:24:59 -3842.406696 1.5367 MDMin: 33 10:25:00 -3842.407544 1.1157 MDMin: 34 10:25:00 -3842.407779 0.8376 MDMin: 35 10:25:00 -3842.408528 0.4764 MDMin: 36 10:25:01 -3842.409220 0.4824 MDMin: 37 10:25:01 -3842.409985 0.4408 MDMin: 38 10:25:02 -3842.410669 14.1404 MDMin: 39 10:25:02 -3842.410957 1.8165 MDMin: 40 10:25:03 -3842.411104 1.6820 MDMin: 41 10:25:03 -3842.411551 1.4929 MDMin: 42 10:25:04 -3841.972033 0.8635 MDMin: 43 10:25:04 -3842.070630 0.8263 MDMin: 44 10:25:04 -3842.177920 0.6673 MDMin: 45 10:25:05 -3842.410568 22.3574 MDMin: 46 10:25:05 -3840.420595 1.7855 MDMin: 47 10:25:06 -3840.945455 10.7791 MDMin: 48 10:25:06 -3841.550381 15.2346 MDMin: 49 10:25:06 -3840.622661 1.5139 MDMin: 50 10:25:07 -3841.058574 22.4087 MDMin: 51 10:25:07 -3840.871906 2.3453 MDMin: 52 10:25:08 -3841.503801 2.1702 MDMin: 53 10:25:08 -3842.415023 24.5952 MDMin: 54 10:25:08 -3839.437303 2.0009 MDMin: 55 10:25:08 -3839.991564 1.8816 MDMin: 56 10:25:09 -3841.188608 1.6867 MDMin: 57 10:25:09 -3842.415681 0.9146 MDMin: 58 10:25:09 -3842.416255 0.5591 MDMin: 59 10:25:10 -3842.268258 1.1158 MDMin: 60 10:25:10 -3841.704515 26.2734 MDMin: 61 10:25:10 -3837.513073 29.7729 MDMin: 62 10:25:11 -3837.149409 3.0081 MDMin: 63 10:25:11 -3838.297375 2.7090 MDMin: 64 10:25:11 -3840.535470 8.9387 MDMin: 65 10:25:11 -3841.006114 2.1336 MDMin: 66 10:25:12 -3841.226851 1.8134 MDMin: 67 10:25:12 -3841.889490 1.6152 MDMin: 68 10:25:12 -3842.417854 1.4481 MDMin: 69 10:25:12 -3842.418041 0.7045 MDMin: 70 10:25:12 -3842.418157 0.5590 MDMin: 71 10:25:12 -3842.418299 0.4552 MDMin: 72 10:25:12 -3842.418450 0.9232 MDMin: 73 10:25:13 -3842.104456 2.0020 MDMin: 74 10:25:13 -3842.418621 0.6411 MDMin: 75 10:25:13 -3842.418667 47.7708 MDMin: 76 10:25:14 -3840.531300 2.2541 MDMin: 77 10:25:14 -3840.920654 1.7470 MDMin: 78 10:25:14 -3841.607105 1.0902 MDMin: 79 10:25:15 -3842.167905 31.2393 MDMin: 80 10:25:15 -3834.116232 11.1760 MDMin: 81 10:25:16 -3838.738172 3.0479 MDMin: 82 10:25:16 -3841.277202 1.7857 MDMin: 83 10:25:16 -3841.885817 0.8123 MDMin: 84 10:25:17 -3841.978685 0.7883 MDMin: 85 10:25:17 -3842.083234 0.8672 MDMin: 86 10:25:17 -3842.420166 42.4038 MDMin: 87 10:25:17 -3837.463390 30.7751 MDMin: 88 10:25:17 -3839.126642 2.6454 MDMin: 89 10:25:18 -3839.709626 1.4737 MDMin: 90 10:25:18 -3840.413956 0.7932 MDMin: 91 10:25:19 -3840.990606 12.2762 MDMin: 92 10:25:19 -3841.120725 1.2246 MDMin: 93 10:25:19 -3841.177522 1.1951 MDMin: 94 10:25:19 -3841.338784 0.8262 MDMin: 95 10:25:19 -3841.557743 0.6488 MDMin: 96 10:25:19 -3841.776982 0.6544 MDMin: 97 10:25:20 -3841.925060 0.6793 MDMin: 98 10:25:20 -3841.970426 0.7216 MDMin: 99 10:25:20 -3842.048750 0.7443 MDMin: 100 10:25:20 -3842.158929 0.8254 MDMin: 101 10:25:20 -3842.308081 0.8994 MDMin: 102 10:25:20 -3842.419957 35.3590 MDMin: 103 10:25:21 -3829.800162 17.2951 MDMin: 104 10:25:21 -3838.924971 2.5800 MDMin: 105 10:25:21 -3841.327913 16.4089 MDMin: 106 10:25:21 -3840.951983 3.0092 MDMin: 107 10:25:21 -3841.910171 23.4561 MDMin: 108 10:25:21 -3839.691981 22.6084 MDMin: 109 10:25:22 -3840.092251 2.0342 MDMin: 110 10:25:22 -3840.662590 1.9503 MDMin: 111 10:25:22 -3841.620773 1.6426 MDMin: 112 10:25:23 -3842.420181 39.2904 MDMin: 113 10:25:23 -3841.012588 1.1378 MDMin: 114 10:25:23 -3841.462549 1.0553 MDMin: 115 10:25:24 -3841.959476 10.8408 MDMin: 116 10:25:24 -3842.061807 2.1099 MDMin: 117 10:25:24 -3842.099344 1.8178 MDMin: 118 10:25:25 -3842.183848 6.3159 MDMin: 119 10:25:25 -3842.212420 1.4951 MDMin: 120 10:25:25 -3842.223291 1.3150 MDMin: 121 10:25:26 -3842.251579 0.7938 MDMin: 122 10:25:26 -3842.255117 5.4750 MDMin: 123 10:25:26 -3842.299189 0.6388 MDMin: 124 10:25:27 -3842.303187 0.8041 MDMin: 125 10:25:27 -3842.313383 0.3816 MDMin: 126 10:25:27 -3842.326136 4.0171 MDMin: 127 10:25:28 -3842.331420 4.8395 MDMin: 128 10:25:28 -3842.334878 0.8496 MDMin: 129 10:25:28 -3842.336866 0.6611 MDMin: 130 10:25:29 -3842.342791 0.4231 MDMin: 131 10:25:29 -3842.350992 0.4196 MDMin: 132 10:25:29 -3842.359941 0.3976 MDMin: 133 10:25:29 -3842.366335 1.6537 MDMin: 134 10:25:29 -3842.367995 1.4374 MDMin: 135 10:25:30 -3842.370229 0.5199 MDMin: 136 10:25:30 -3842.371569 0.4683 MDMin: 137 10:25:30 -3842.350822 22.8010 MDMin: 138 10:25:30 -3838.370655 2.6059 MDMin: 139 10:25:30 -3839.192376 2.4160 MDMin: 140 10:25:30 -3840.869733 2.0360 MDMin: 141 10:25:30 -3842.344358 26.3565 MDMin: 142 10:25:31 -3841.630085 1.7960 MDMin: 143 10:25:31 -3841.958250 1.6302 MDMin: 144 10:25:31 -3842.394523 1.0885 MDMin: 145 10:25:31 -3842.336019 2.2238 MDMin: 146 10:25:32 -3842.402328 0.8796 MDMin: 147 10:25:32 -3842.404676 0.7025 MDMin: 148 10:25:32 -3842.407924 33.4814 MDMin: 149 10:25:33 -3840.592798 3.3668 MDMin: 150 10:25:33 -3841.279918 2.7012 MDMin: 151 10:25:33 -3842.135828 1.9827 MDMin: 152 10:25:33 -3842.423889 1.6538 MDMin: 153 10:25:34 -3842.424805 1.6736 MDMin: 154 10:25:34 -3842.427503 0.8470 MDMin: 155 10:25:34 -3842.427720 0.9685 MDMin: 156 10:25:35 -3842.427993 0.8466 MDMin: 157 10:25:35 -3842.428382 6.4550 MDMin: 158 10:25:35 -3842.428534 4.5119 MDMin: 159 10:25:35 -3842.428633 1.0175 MDMin: 160 10:25:36 -3842.428811 0.5572 MDMin: 161 10:25:36 -3842.350114 1.2127 MDMin: 162 10:25:36 -3842.429838 0.5728 MDMin: 163 10:25:36 -3842.430009 11.1256 MDMin: 164 10:25:36 -3842.430141 1.2019 MDMin: 165 10:25:37 -3842.430209 0.9810 MDMin: 166 10:25:37 -3842.430420 0.7335 MDMin: 167 10:25:37 -3842.348352 14.4917 MDMin: 168 10:25:37 -3842.317712 2.9540 MDMin: 169 10:25:37 -3842.422051 1.0930 MDMin: 170 10:25:37 -3842.431997 1.1135 MDMin: 171 10:25:37 -3842.432304 4.2452 MDMin: 172 10:25:37 -3842.432465 1.3478 MDMin: 173 10:25:38 -3842.429226 3.6797 MDMin: 174 10:25:38 -3842.430295 2.2594 MDMin: 175 10:25:38 -3842.433252 0.6087 MDMin: 176 10:25:38 -3842.433448 0.4340 MDMin: 177 10:25:38 -3842.429437 0.7184 MDMin: 178 10:25:38 -3842.434363 0.3821 MDMin: 179 10:25:38 -3842.434536 0.4711 MDMin: 180 10:25:38 -3842.403196 1.8886 MDMin: 181 10:25:39 -3842.426102 11.3990 MDMin: 182 10:25:39 -3842.364033 1.5566 MDMin: 183 10:25:39 -3842.389193 1.5015 MDMin: 184 10:25:39 -3842.431455 30.6824 MDMin: 185 10:25:39 -3841.224945 1.1789 MDMin: 186 10:25:39 -3841.478069 1.0293 MDMin: 187 10:25:39 -3841.945856 7.3331 MDMin: 188 10:25:39 -3842.124343 1.2131 MDMin: 189 10:25:39 -3842.228378 26.2305 MDMin: 190 10:25:40 -3840.946037 6.6489 MDMin: 191 10:25:40 -3841.225830 12.2404 MDMin: 192 10:25:40 -3841.671701 1.5672 MDMin: 193 10:25:40 -3841.876749 1.5147 MDMin: 194 10:25:40 -3842.236320 6.2449 MDMin: 195 10:25:40 -3842.269928 1.4187 MDMin: 196 10:25:40 -3842.370164 1.0858 MDMin: 197 10:25:40 -3842.442276 0.7461 MDMin: 198 10:25:41 -3842.404743 1.2620 MDMin: 199 10:25:41 -3842.418194 1.2627 MDMin: 200 10:25:41 -3842.467932 10.2134 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3842.731531 Iterations: 19 Function evaluations: 38 Formation Energy: 2.3058181510359645 Migration Energy: 1.1126513171825536 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [3, 1.4492557981650407, 2.308976319676617] [4, 1.43325694947157, 2.3064989652075383] [5, 1.1126513171825536, 2.3058181510359645] [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: [1.4492557981650407, 1.43325694947157] Fitting Results: (array([1.42158211, 0.74718947]), 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: [1.43325694947157, 1.1126513171825536] Fitting Results: (array([ 0.77627819, 42.0466403 ]), 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: [1.4492557981650407, 1.43325694947157, 1.1126513171825536] Fitting Results: (array([1.14492764, 9.23775673]), array([0.03343645]), 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: [2.308976319676617, 2.3064989652075383] Fitting Results: (array([2.30469117, 0.11569915]), 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: [2.3064989652075383, 2.3058181510359645] Fitting Results: (array([2.30510385, 0.0892871 ]), 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: [2.308976319676617, 2.3064989652075383, 2.3058181510359645] Fitting Results: (array([2.30486809, 0.11026922]), array([1.36752637e-08]), 2, array([1.73240492, 0.02128544])) Vacancy Migration Energy: [0.7762781947809622, 0.3686494465196605] Vacancy Formation Energy: [2.305103854200213, 0.00023576065779051802] 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" 0.7762781947809622 "source-unit" "eV" "source-std-uncert-value" 0.3686494465196605 } "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" 5.658032611012459 "source-unit" "angstrom" } "host-b" { "source-value" 5.658032611012459 "source-unit" "angstrom" } "host-c" { "source-value" 5.658032611012459 "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" 2.305103854200213 "source-unit" "eV" "source-std-uncert-value" 0.00023576065779051802 } "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" 5.658032611012459 "source-unit" "angstrom" } "host-b" { "source-value" 5.658032611012459 "source-unit" "angstrom" } "host-c" { "source-value" 5.658032611012459 "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" -30.800000000195368 "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" 5.658032611012459 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.658032611012459 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.658032611012459 "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" ] } } ]