Enter the name of the KIM Model you wish to perform calculations for: Enter the name of the species you wish to simulate: Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'): Enter the lattice constant 'a' in meters: If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored): Parameters Input: Si Tersoff_LAMMPS_Tersoff_PRB39_1989_CSi__MO_171585019474_001 diamond [5.43200519681] 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 22:21:15 -985.056139 6.2852 MDMin: 1 22:21:15 -985.077765 2.6923 MDMin: 2 22:21:16 -985.106326 3.0100 MDMin: 3 22:21:16 -985.119163 2.5085 MDMin: 4 22:21:16 -985.126752 4.0515 MDMin: 5 22:21:16 -985.131894 3.7753 MDMin: 6 22:21:16 -985.135425 1.1833 MDMin: 7 22:21:16 -985.139091 1.3141 MDMin: 8 22:21:16 -985.142653 1.4018 MDMin: 9 22:21:17 -985.145216 0.9032 MDMin: 10 22:21:17 -985.147107 0.3124 MDMin: 11 22:21:17 -985.148961 0.2060 MDMin: 12 22:21:17 -985.150906 0.1635 MDMin: 13 22:21:17 -985.152356 0.1260 MDMin: 14 22:21:17 -985.153444 0.0921 MDMin: 15 22:21:17 -985.154677 0.0872 MDMin: 16 22:21:17 -985.155904 0.1008 MDMin: 17 22:21:17 -985.156753 0.0925 MDMin: 18 22:21:17 -985.157402 0.0753 MDMin: 19 22:21:18 -985.158197 0.0811 MDMin: 20 22:21:18 -985.158971 0.1880 MDMin: 21 22:21:18 -985.159477 0.8440 MDMin: 22 22:21:18 -985.159925 3.0149 MDMin: 23 22:21:18 -985.160325 6.0151 MDMin: 24 22:21:18 -985.160618 5.0556 MDMin: 25 22:21:18 -985.160830 0.6582 MDMin: 26 22:21:18 -985.161028 0.4593 MDMin: 27 22:21:18 -985.161534 0.4578 MDMin: 28 22:21:18 -985.161793 0.4130 MDMin: 29 22:21:18 -985.162023 0.2924 MDMin: 30 22:21:18 -985.162205 0.1447 MDMin: 31 22:21:18 -985.162385 0.1043 MDMin: 32 22:21:18 -985.162559 0.1028 MDMin: 33 22:21:18 -985.162705 0.0826 MDMin: 34 22:21:19 -985.162832 0.0584 MDMin: 35 22:21:19 -985.162957 0.0446 MDMin: 36 22:21:19 -985.163071 0.1472 MDMin: 37 22:21:19 -985.163165 0.7420 MDMin: 38 22:21:19 -985.163250 2.6651 MDMin: 39 22:21:19 -985.163321 5.8848 MDMin: 40 22:21:19 -985.163377 6.4644 MDMin: 41 22:21:19 -985.163414 0.8318 MDMin: 42 22:21:20 -985.163444 0.5907 MDMin: 43 22:21:20 -985.163509 0.7371 MDMin: 44 22:21:20 -985.163546 0.4002 MDMin: 45 22:21:20 -985.163587 0.2793 MDMin: 46 22:21:20 -985.163620 0.1235 MDMin: 47 22:21:20 -985.163652 0.0904 MDMin: 48 22:21:20 -985.163687 0.0729 MDMin: 49 22:21:20 -985.163716 0.0582 MDMin: 50 22:21:20 -985.163740 0.0387 MDMin: 51 22:21:21 -985.163765 0.0352 MDMin: 52 22:21:21 -985.163791 0.0344 MDMin: 53 22:21:21 -985.163813 0.0337 MDMin: 54 22:21:21 -985.163829 0.0332 MDMin: 55 22:21:21 -985.163848 0.0325 MDMin: 56 22:21:21 -985.163868 0.0318 MDMin: 57 22:21:21 -985.163884 0.0312 MDMin: 58 22:21:21 -985.163896 0.0307 MDMin: 59 22:21:21 -985.163909 0.0352 MDMin: 60 22:21:22 -985.163924 0.0443 MDMin: 61 22:21:22 -985.163936 0.0454 MDMin: 62 22:21:22 -985.163945 0.0461 MDMin: 63 22:21:22 -985.163954 0.0532 MDMin: 64 22:21:22 -985.163965 0.1666 MDMin: 65 22:21:22 -985.163973 0.8286 MDMin: 66 22:21:22 -985.163981 2.0428 MDMin: 67 22:21:22 -985.163987 3.6902 MDMin: 68 22:21:22 -985.163992 4.1471 MDMin: 69 22:21:23 -985.163996 0.8517 MDMin: 70 22:21:23 -985.164000 0.2913 MDMin: 71 22:21:23 -985.164008 0.3888 MDMin: 72 22:21:23 -985.164012 0.1704 MDMin: 73 22:21:23 -985.164016 0.0957 MDMin: 74 22:21:23 -985.164021 0.0968 MDMin: 75 22:21:23 -985.164025 0.0736 MDMin: 76 22:21:23 -985.164029 0.0433 MDMin: 77 22:21:24 -985.164032 0.0350 MDMin: 78 22:21:24 -985.164037 0.0376 MDMin: 79 22:21:24 -985.164040 0.0270 MDMin: 80 22:21:24 -985.164042 0.0244 MDMin: 81 22:21:24 -985.164046 0.0250 MDMin: 82 22:21:24 -985.164049 0.0252 MDMin: 83 22:21:24 -985.164052 0.0253 MDMin: 84 22:21:25 -985.164053 0.0253 MDMin: 85 22:21:25 -985.164056 0.0253 MDMin: 86 22:21:25 -985.164059 0.0252 MDMin: 87 22:21:25 -985.164061 0.0251 MDMin: 88 22:21:25 -985.164062 0.0250 MDMin: 89 22:21:25 -985.164065 0.0249 MDMin: 90 22:21:25 -985.164067 0.0247 MDMin: 91 22:21:25 -985.164069 0.0246 MDMin: 92 22:21:26 -985.164070 0.0303 MDMin: 93 22:21:26 -985.164071 0.0451 MDMin: 94 22:21:26 -985.164073 0.0454 MDMin: 95 22:21:26 -985.164075 0.1043 MDMin: 96 22:21:26 -985.164076 0.4436 MDMin: 97 22:21:26 -985.164077 1.1828 MDMin: 98 22:21:26 -985.164078 2.6873 MDMin: 99 22:21:26 -985.164078 3.9558 MDMin: 100 22:21:27 -985.164079 2.9969 MDMin: 101 22:21:27 -985.164079 0.6617 MDMin: 102 22:21:27 -985.164080 0.3594 MDMin: 103 22:21:27 -985.164081 0.3949 MDMin: 104 22:21:27 -985.164081 0.2186 MDMin: 105 22:21:27 -985.164082 0.1582 MDMin: 106 22:21:27 -985.164083 0.0945 MDMin: 107 22:21:28 -985.164083 0.0518 MDMin: 108 22:21:28 -985.164084 0.0435 MDMin: 109 22:21:28 -985.164084 0.0327 MDMin: 110 22:21:28 -985.164085 0.0236 MDMin: 111 22:21:28 -985.164085 0.0243 MDMin: 112 22:21:28 -985.164086 0.0248 MDMin: 113 22:21:28 -985.164086 0.0251 MDMin: 114 22:21:28 -985.164087 0.0296 MDMin: 115 22:21:28 -985.164087 0.0764 MDMin: 116 22:21:29 -985.164087 0.2861 MDMin: 117 22:21:29 -985.164088 1.0109 MDMin: 118 22:21:29 -985.164088 2.0520 MDMin: 119 22:21:29 -985.164088 3.1914 MDMin: 120 22:21:29 -985.164088 3.0937 MDMin: 121 22:21:29 -985.164088 0.4964 MDMin: 122 22:21:29 -985.164088 0.2321 MDMin: 123 22:21:29 -985.164089 0.3895 MDMin: 124 22:21:29 -985.164089 0.1926 MDMin: 125 22:21:29 -985.164089 0.0888 MDMin: 126 22:21:29 -985.164089 0.0630 MDMin: 127 22:21:30 -985.164089 0.0414 MDMin: 128 22:21:30 -985.164089 0.0338 MDMin: 129 22:21:30 -985.164089 0.0405 MDMin: 130 22:21:30 -985.164089 0.0430 MDMin: 131 22:21:30 -985.164090 0.0541 MDMin: 132 22:21:30 -985.164090 0.1590 MDMin: 133 22:21:30 -985.164090 0.5341 MDMin: 134 22:21:30 -985.164090 1.7158 MDMin: 135 22:21:30 -985.164090 3.1631 MDMin: 136 22:21:30 -985.164090 3.7396 MDMin: 137 22:21:30 -985.164090 1.6575 MDMin: 138 22:21:30 -985.164090 0.3135 MDMin: 139 22:21:31 -985.164091 0.3085 MDMin: 140 22:21:31 -985.164091 0.2385 MDMin: 141 22:21:31 -985.164091 0.0878 MDMin: 142 22:21:31 -985.164091 0.0604 MDMin: 143 22:21:31 -985.164091 0.0731 MDMin: 144 22:21:31 -985.164091 0.0513 MDMin: 145 22:21:31 -985.164091 0.0253 MDMin: 146 22:21:31 -985.164092 0.0278 MDMin: 147 22:21:32 -985.164092 0.0276 MDMin: 148 22:21:32 -985.164092 0.0239 MDMin: 149 22:21:32 -985.164092 0.0242 MDMin: 150 22:21:32 -985.164092 0.0246 MDMin: 151 22:21:32 -985.164092 0.0246 MDMin: 152 22:21:32 -985.164092 0.0246 MDMin: 153 22:21:32 -985.164093 0.0245 MDMin: 154 22:21:32 -985.164093 0.0244 MDMin: 155 22:21:33 -985.164093 0.0426 MDMin: 156 22:21:33 -985.164093 0.1786 MDMin: 157 22:21:33 -985.164093 0.5371 MDMin: 158 22:21:33 -985.164093 1.4799 MDMin: 159 22:21:33 -985.164093 2.7143 MDMin: 160 22:21:33 -985.164093 3.6028 MDMin: 161 22:21:33 -985.164093 2.3824 MDMin: 162 22:21:34 -985.164093 0.4296 MDMin: 163 22:21:34 -985.164093 0.2120 MDMin: 164 22:21:34 -985.164093 0.2841 MDMin: 165 22:21:34 -985.164093 0.3052 MDMin: 166 22:21:34 -985.164093 0.7771 MDMin: 167 22:21:34 -985.164093 1.9138 MDMin: 168 22:21:34 -985.164093 3.0933 MDMin: 169 22:21:34 -985.164093 3.2255 MDMin: 170 22:21:35 -985.164093 1.3944 MDMin: 171 22:21:35 -985.164093 0.2500 MDMin: 172 22:21:35 -985.164093 0.2859 MDMin: 173 22:21:35 -985.164093 0.2278 MDMin: 174 22:21:35 -985.164093 0.0837 MDMin: 175 22:21:35 -985.164093 0.0589 MDMin: 176 22:21:35 -985.164093 0.0685 MDMin: 177 22:21:35 -985.164093 0.0483 MDMin: 178 22:21:36 -985.164093 0.0226 MDMin: 179 22:21:36 -985.164093 0.0265 MDMin: 180 22:21:36 -985.164094 0.0257 MDMin: 181 22:21:36 -985.164094 0.0236 MDMin: 182 22:21:36 -985.164094 0.0238 MDMin: 183 22:21:36 -985.164094 0.0241 MDMin: 184 22:21:36 -985.164094 0.0241 MDMin: 185 22:21:36 -985.164094 0.0241 MDMin: 186 22:21:37 -985.164094 0.0240 MDMin: 187 22:21:37 -985.164094 0.0239 MDMin: 188 22:21:37 -985.164094 0.0275 MDMin: 189 22:21:37 -985.164094 0.0378 MDMin: 190 22:21:37 -985.164094 0.0401 MDMin: 191 22:21:37 -985.164094 0.0574 MDMin: 192 22:21:37 -985.164094 0.3261 MDMin: 193 22:21:37 -985.164094 0.9218 MDMin: 194 22:21:38 -985.164094 2.1837 MDMin: 195 22:21:38 -985.164094 3.3997 MDMin: 196 22:21:38 -985.164094 3.1151 MDMin: 197 22:21:38 -985.164095 1.1049 MDMin: 198 22:21:38 -985.164095 0.4041 MDMin: 199 22:21:38 -985.164095 0.2997 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 984.252081 Iterations: 18 Function evaluations: 36 Formation Energy: 3.70664814874 Migration Energy: 7.40419880988 Calculating Size 4 ... Step Time Energy fmax MDMin: 0 22:21:42 -2355.418926 6.2624 MDMin: 1 22:21:42 -2355.440600 2.7057 MDMin: 2 22:21:43 -2355.469291 3.0887 MDMin: 3 22:21:43 -2355.481875 2.5604 MDMin: 4 22:21:43 -2355.489638 4.4035 MDMin: 5 22:21:44 -2355.494782 3.7625 MDMin: 6 22:21:44 -2355.498654 1.3108 MDMin: 7 22:21:44 -2355.500990 0.7335 MDMin: 8 22:21:44 -2355.505923 1.4349 MDMin: 9 22:21:45 -2355.508713 1.0869 MDMin: 10 22:21:45 -2355.510647 0.3018 MDMin: 11 22:21:45 -2355.512594 0.1716 MDMin: 12 22:21:45 -2355.514698 0.1353 MDMin: 13 22:21:46 -2355.516184 0.1159 MDMin: 14 22:21:46 -2355.517248 0.0903 MDMin: 15 22:21:46 -2355.518502 0.0853 MDMin: 16 22:21:46 -2355.519742 0.0940 MDMin: 17 22:21:46 -2355.520558 0.0910 MDMin: 18 22:21:47 -2355.521185 0.0739 MDMin: 19 22:21:47 -2355.522001 0.0777 MDMin: 20 22:21:47 -2355.522774 0.1138 MDMin: 21 22:21:47 -2355.523245 0.4975 MDMin: 22 22:21:47 -2355.523653 2.0707 MDMin: 23 22:21:47 -2355.524047 5.4650 MDMin: 24 22:21:48 -2355.524352 6.5576 MDMin: 25 22:21:48 -2355.524551 1.0439 MDMin: 26 22:21:48 -2355.524738 0.4911 MDMin: 27 22:21:48 -2355.525173 0.5865 MDMin: 28 22:21:48 -2355.525426 0.4770 MDMin: 29 22:21:49 -2355.525628 0.3000 MDMin: 30 22:21:49 -2355.525814 0.1705 MDMin: 31 22:21:49 -2355.526010 0.1289 MDMin: 32 22:21:49 -2355.526185 0.5398 MDMin: 33 22:21:50 -2355.526335 2.3985 MDMin: 34 22:21:50 -2355.526471 5.6300 MDMin: 35 22:21:50 -2355.526574 6.0502 MDMin: 36 22:21:50 -2355.526641 2.5293 MDMin: 37 22:21:50 -2355.526709 0.7733 MDMin: 38 22:21:50 -2355.526792 0.9302 MDMin: 39 22:21:51 -2355.526882 0.8024 MDMin: 40 22:21:51 -2355.526948 0.3771 MDMin: 41 22:21:51 -2355.527008 0.1832 MDMin: 42 22:21:51 -2355.527089 0.1567 MDMin: 43 22:21:51 -2355.527163 0.1603 MDMin: 44 22:21:52 -2355.527213 0.0839 MDMin: 45 22:21:52 -2355.527264 0.0555 MDMin: 46 22:21:52 -2355.527332 0.0594 MDMin: 47 22:21:52 -2355.527389 0.0659 MDMin: 48 22:21:52 -2355.527425 0.0367 MDMin: 49 22:21:53 -2355.527461 0.0360 MDMin: 50 22:21:53 -2355.527514 0.0349 MDMin: 51 22:21:53 -2355.527558 0.0362 MDMin: 52 22:21:53 -2355.527584 0.0334 MDMin: 53 22:21:53 -2355.527608 0.0329 MDMin: 54 22:21:54 -2355.527648 0.0465 MDMin: 55 22:21:54 -2355.527684 0.0474 MDMin: 56 22:21:54 -2355.527705 0.0488 MDMin: 57 22:21:54 -2355.527721 0.0538 MDMin: 58 22:21:54 -2355.527747 0.1679 MDMin: 59 22:21:55 -2355.527769 0.9003 MDMin: 60 22:21:55 -2355.527787 2.2008 MDMin: 61 22:21:55 -2355.527800 3.8151 MDMin: 62 22:21:55 -2355.527811 4.1635 MDMin: 63 22:21:55 -2355.527820 0.6798 MDMin: 64 22:21:55 -2355.527828 0.3698 MDMin: 65 22:21:56 -2355.527847 0.4720 MDMin: 66 22:21:56 -2355.527856 0.1749 MDMin: 67 22:21:56 -2355.527868 0.1503 MDMin: 68 22:21:57 -2355.527877 0.0861 MDMin: 69 22:21:57 -2355.527886 0.0495 MDMin: 70 22:21:57 -2355.527895 0.0463 MDMin: 71 22:21:57 -2355.527904 0.0402 MDMin: 72 22:21:58 -2355.527911 0.0258 MDMin: 73 22:21:58 -2355.527918 0.0243 MDMin: 74 22:21:58 -2355.527926 0.0251 MDMin: 75 22:21:59 -2355.527934 0.0256 MDMin: 76 22:21:59 -2355.527939 0.0257 MDMin: 77 22:21:59 -2355.527944 0.0258 MDMin: 78 22:21:59 -2355.527950 0.0259 MDMin: 79 22:22:00 -2355.527956 0.0258 MDMin: 80 22:22:00 -2355.527960 0.0258 MDMin: 81 22:22:00 -2355.527964 0.0257 MDMin: 82 22:22:01 -2355.527969 0.0256 MDMin: 83 22:22:01 -2355.527974 0.0255 MDMin: 84 22:22:01 -2355.527977 0.0254 MDMin: 85 22:22:01 -2355.527980 0.0253 MDMin: 86 22:22:01 -2355.527984 0.0307 MDMin: 87 22:22:02 -2355.527987 0.0463 MDMin: 88 22:22:02 -2355.527990 0.0497 MDMin: 89 22:22:02 -2355.527992 0.1030 MDMin: 90 22:22:02 -2355.527995 0.4128 MDMin: 91 22:22:02 -2355.527997 1.4913 MDMin: 92 22:22:03 -2355.527999 2.9155 MDMin: 93 22:22:03 -2355.528001 3.7835 MDMin: 94 22:22:03 -2355.528002 2.2969 MDMin: 95 22:22:03 -2355.528003 0.4173 MDMin: 96 22:22:03 -2355.528004 0.2116 MDMin: 97 22:22:04 -2355.528007 0.2601 MDMin: 98 22:22:04 -2355.528008 0.1478 MDMin: 99 22:22:04 -2355.528009 0.0814 MDMin: 100 22:22:04 -2355.528011 0.0563 MDMin: 101 22:22:04 -2355.528012 0.0444 MDMin: 102 22:22:04 -2355.528013 0.0284 MDMin: 103 22:22:05 -2355.528014 0.0418 MDMin: 104 22:22:05 -2355.528015 0.1816 MDMin: 105 22:22:05 -2355.528017 0.7213 MDMin: 106 22:22:05 -2355.528018 1.5515 MDMin: 107 22:22:05 -2355.528018 2.6880 MDMin: 108 22:22:05 -2355.528019 3.2475 MDMin: 109 22:22:06 -2355.528019 1.5062 MDMin: 110 22:22:06 -2355.528020 0.2920 MDMin: 111 22:22:06 -2355.528020 0.1913 MDMin: 112 22:22:06 -2355.528021 0.2054 MDMin: 113 22:22:06 -2355.528021 0.1537 MDMin: 114 22:22:06 -2355.528022 0.0782 MDMin: 115 22:22:07 -2355.528022 0.0618 MDMin: 116 22:22:07 -2355.528023 0.0429 MDMin: 117 22:22:07 -2355.528023 0.0312 MDMin: 118 22:22:07 -2355.528024 0.0386 MDMin: 119 22:22:07 -2355.528024 0.0483 MDMin: 120 22:22:07 -2355.528025 0.1376 MDMin: 121 22:22:08 -2355.528025 0.4490 MDMin: 122 22:22:08 -2355.528026 1.4224 MDMin: 123 22:22:08 -2355.528026 2.6595 MDMin: 124 22:22:08 -2355.528026 3.4087 MDMin: 125 22:22:08 -2355.528027 2.1830 MDMin: 126 22:22:08 -2355.528027 0.3586 MDMin: 127 22:22:09 -2355.528027 0.1957 MDMin: 128 22:22:09 -2355.528028 0.2553 MDMin: 129 22:22:09 -2355.528028 0.1430 MDMin: 130 22:22:09 -2355.528028 0.0680 MDMin: 131 22:22:10 -2355.528029 0.0500 MDMin: 132 22:22:10 -2355.528029 0.0427 MDMin: 133 22:22:10 -2355.528029 0.0252 MDMin: 134 22:22:10 -2355.528030 0.0223 MDMin: 135 22:22:10 -2355.528030 0.0236 MDMin: 136 22:22:11 -2355.528030 0.0242 MDMin: 137 22:22:11 -2355.528031 0.0245 MDMin: 138 22:22:11 -2355.528031 0.0247 MDMin: 139 22:22:12 -2355.528031 0.0506 MDMin: 140 22:22:12 -2355.528031 0.1943 MDMin: 141 22:22:12 -2355.528032 0.7859 MDMin: 142 22:22:12 -2355.528032 1.6839 MDMin: 143 22:22:13 -2355.528032 2.8478 MDMin: 144 22:22:13 -2355.528032 3.2142 MDMin: 145 22:22:13 -2355.528032 0.9574 MDMin: 146 22:22:13 -2355.528032 0.2308 MDMin: 147 22:22:14 -2355.528032 0.1563 MDMin: 148 22:22:14 -2355.528032 0.1456 MDMin: 149 22:22:14 -2355.528032 0.4818 MDMin: 150 22:22:14 -2355.528032 1.1130 MDMin: 151 22:22:14 -2355.528033 2.2596 MDMin: 152 22:22:15 -2355.528033 3.1373 MDMin: 153 22:22:15 -2355.528033 2.3466 MDMin: 154 22:22:15 -2355.528033 0.6987 MDMin: 155 22:22:15 -2355.528033 0.2979 MDMin: 156 22:22:15 -2355.528033 0.2772 MDMin: 157 22:22:15 -2355.528033 0.1508 MDMin: 158 22:22:16 -2355.528033 0.1136 MDMin: 159 22:22:16 -2355.528033 0.0760 MDMin: 160 22:22:16 -2355.528033 0.0399 MDMin: 161 22:22:16 -2355.528034 0.0415 MDMin: 162 22:22:16 -2355.528034 0.0349 MDMin: 163 22:22:17 -2355.528034 0.0225 MDMin: 164 22:22:17 -2355.528034 0.0234 MDMin: 165 22:22:17 -2355.528034 0.0240 MDMin: 166 22:22:17 -2355.528034 0.0242 MDMin: 167 22:22:17 -2355.528034 0.0243 MDMin: 168 22:22:18 -2355.528034 0.0244 MDMin: 169 22:22:18 -2355.528034 0.0243 MDMin: 170 22:22:18 -2355.528035 0.0247 MDMin: 171 22:22:18 -2355.528035 0.0379 MDMin: 172 22:22:18 -2355.528035 0.0535 MDMin: 173 22:22:19 -2355.528035 0.2386 MDMin: 174 22:22:19 -2355.528035 0.7651 MDMin: 175 22:22:19 -2355.528035 1.6513 MDMin: 176 22:22:19 -2355.528035 2.2856 MDMin: 177 22:22:19 -2355.528035 1.8344 MDMin: 178 22:22:20 -2355.528035 1.6333 MDMin: 179 22:22:20 -2355.528035 1.9400 MDMin: 180 22:22:20 -2355.528036 1.0151 MDMin: 181 22:22:20 -2355.528036 0.7265 MDMin: 182 22:22:21 -2355.528036 1.3622 MDMin: 183 22:22:21 -2355.528036 2.3025 MDMin: 184 22:22:21 -2355.528036 2.7929 MDMin: 185 22:22:21 -2355.528036 1.4571 MDMin: 186 22:22:21 -2355.528036 0.2964 MDMin: 187 22:22:21 -2355.528036 0.1893 MDMin: 188 22:22:22 -2355.528036 0.2176 MDMin: 189 22:22:22 -2355.528036 0.1630 MDMin: 190 22:22:22 -2355.528036 0.0692 MDMin: 191 22:22:22 -2355.528036 0.0609 MDMin: 192 22:22:23 -2355.528036 0.0392 MDMin: 193 22:22:23 -2355.528036 0.0279 MDMin: 194 22:22:23 -2355.528036 0.0237 MDMin: 195 22:22:23 -2355.528036 0.0238 MDMin: 196 22:22:23 -2355.528036 0.0320 MDMin: 197 22:22:23 -2355.528036 0.0386 MDMin: 198 22:22:24 -2355.528036 0.0523 MDMin: 199 22:22:24 -2355.528036 0.2279 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2354.625401 Iterations: 19 Function evaluations: 38 Formation Energy: 3.70487412713 Migration Energy: 7.39277650901 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 22:22:27 -4614.661878 6.2523 MDMin: 1 22:22:28 -4614.683582 2.7061 MDMin: 2 22:22:28 -4614.712297 3.0820 MDMin: 3 22:22:28 -4614.724896 2.5515 MDMin: 4 22:22:28 -4614.732695 4.3792 MDMin: 5 22:22:29 -4614.737889 3.7204 MDMin: 6 22:22:29 -4614.741808 1.4630 MDMin: 7 22:22:29 -4614.744158 0.7425 MDMin: 8 22:22:29 -4614.749052 1.4223 MDMin: 9 22:22:30 -4614.751873 1.0845 MDMin: 10 22:22:30 -4614.753824 0.2983 MDMin: 11 22:22:30 -4614.755765 0.1809 MDMin: 12 22:22:31 -4614.757914 0.1465 MDMin: 13 22:22:31 -4614.759438 0.1200 MDMin: 14 22:22:31 -4614.760506 0.0909 MDMin: 15 22:22:32 -4614.761774 0.0859 MDMin: 16 22:22:32 -4614.763058 0.0956 MDMin: 17 22:22:33 -4614.763894 0.0902 MDMin: 18 22:22:33 -4614.764517 0.0743 MDMin: 19 22:22:33 -4614.765348 0.0741 MDMin: 20 22:22:34 -4614.766153 0.1036 MDMin: 21 22:22:34 -4614.766632 0.3833 MDMin: 22 22:22:35 -4614.767029 1.4529 MDMin: 23 22:22:35 -4614.767430 4.6697 MDMin: 24 22:22:35 -4614.767762 5.3230 MDMin: 25 22:22:36 -4614.767964 0.5138 MDMin: 26 22:22:36 -4614.768164 0.2932 MDMin: 27 22:22:37 -4614.768645 0.3146 MDMin: 28 22:22:37 -4614.768962 0.3909 MDMin: 29 22:22:38 -4614.769159 0.2234 MDMin: 30 22:22:38 -4614.769332 0.1200 MDMin: 31 22:22:38 -4614.769539 0.0887 MDMin: 32 22:22:38 -4614.769724 0.2043 MDMin: 33 22:22:39 -4614.769862 0.9430 MDMin: 34 22:22:40 -4614.769997 3.0445 MDMin: 35 22:22:40 -4614.770109 6.1332 MDMin: 36 22:22:40 -4614.770197 5.4630 MDMin: 37 22:22:41 -4614.770257 0.8935 MDMin: 38 22:22:41 -4614.770312 1.1817 MDMin: 39 22:22:41 -4614.770390 2.1163 MDMin: 40 22:22:41 -4614.770455 3.0919 MDMin: 41 22:22:42 -4614.770511 2.7818 MDMin: 42 22:22:42 -4614.770557 0.4779 MDMin: 43 22:22:42 -4614.770601 0.1980 MDMin: 44 22:22:43 -4614.770704 0.3055 MDMin: 45 22:22:43 -4614.770766 0.1843 MDMin: 46 22:22:43 -4614.770815 0.1040 MDMin: 47 22:22:44 -4614.770870 0.0877 MDMin: 48 22:22:44 -4614.770926 0.0778 MDMin: 49 22:22:44 -4614.770970 0.0560 MDMin: 50 22:22:45 -4614.771009 0.0367 MDMin: 51 22:22:45 -4614.771054 0.0401 MDMin: 52 22:22:45 -4614.771096 0.0344 MDMin: 53 22:22:46 -4614.771128 0.0330 MDMin: 54 22:22:46 -4614.771157 0.0324 MDMin: 55 22:22:46 -4614.771191 0.0449 MDMin: 56 22:22:47 -4614.771224 0.0603 MDMin: 57 22:22:47 -4614.771248 0.1941 MDMin: 58 22:22:47 -4614.771271 0.8373 MDMin: 59 22:22:48 -4614.771294 1.9042 MDMin: 60 22:22:48 -4614.771311 3.2701 MDMin: 61 22:22:48 -4614.771326 3.5093 MDMin: 62 22:22:49 -4614.771337 0.8854 MDMin: 63 22:22:49 -4614.771349 0.2532 MDMin: 64 22:22:49 -4614.771367 0.2314 MDMin: 65 22:22:50 -4614.771382 0.1603 MDMin: 66 22:22:50 -4614.771395 0.1063 MDMin: 67 22:22:51 -4614.771410 0.0852 MDMin: 68 22:22:51 -4614.771425 0.0783 MDMin: 69 22:22:52 -4614.771437 0.0540 MDMin: 70 22:22:52 -4614.771447 0.0303 MDMin: 71 22:22:53 -4614.771461 0.0323 MDMin: 72 22:22:54 -4614.771474 0.0340 MDMin: 73 22:22:54 -4614.771483 0.0239 MDMin: 74 22:22:55 -4614.771491 0.0243 MDMin: 75 22:22:55 -4614.771503 0.0246 MDMin: 76 22:22:56 -4614.771513 0.0247 MDMin: 77 22:22:56 -4614.771520 0.0247 MDMin: 78 22:22:56 -4614.771526 0.0247 MDMin: 79 22:22:57 -4614.771536 0.0326 MDMin: 80 22:22:57 -4614.771544 0.0463 MDMin: 81 22:22:58 -4614.771550 0.0464 MDMin: 82 22:22:58 -4614.771555 0.0475 MDMin: 83 22:22:58 -4614.771562 0.0730 MDMin: 84 22:22:59 -4614.771568 0.3586 MDMin: 85 22:22:59 -4614.771573 1.2264 MDMin: 86 22:23:00 -4614.771577 2.5244 MDMin: 87 22:23:00 -4614.771581 3.2958 MDMin: 88 22:23:01 -4614.771583 2.0813 MDMin: 89 22:23:01 -4614.771586 0.3527 MDMin: 90 22:23:01 -4614.771588 0.2246 MDMin: 91 22:23:02 -4614.771594 0.2783 MDMin: 92 22:23:02 -4614.771597 0.1343 MDMin: 93 22:23:02 -4614.771601 0.1100 MDMin: 94 22:23:02 -4614.771603 0.0548 MDMin: 95 22:23:03 -4614.771606 0.0343 MDMin: 96 22:23:03 -4614.771609 0.0279 MDMin: 97 22:23:04 -4614.771612 0.0242 MDMin: 98 22:23:04 -4614.771614 0.0233 MDMin: 99 22:23:05 -4614.771617 0.0239 MDMin: 100 22:23:05 -4614.771620 0.0242 MDMin: 101 22:23:05 -4614.771622 0.0294 MDMin: 102 22:23:06 -4614.771624 0.0418 MDMin: 103 22:23:06 -4614.771626 0.1709 MDMin: 104 22:23:07 -4614.771628 0.7351 MDMin: 105 22:23:07 -4614.771630 1.6762 MDMin: 106 22:23:07 -4614.771631 3.0626 MDMin: 107 22:23:08 -4614.771632 3.9034 MDMin: 108 22:23:08 -4614.771633 2.2447 MDMin: 109 22:23:08 -4614.771634 1.5260 MDMin: 110 22:23:09 -4614.771634 0.3283 MDMin: 111 22:23:09 -4614.771635 0.1929 MDMin: 112 22:23:09 -4614.771636 0.2200 MDMin: 113 22:23:10 -4614.771637 0.1330 MDMin: 114 22:23:10 -4614.771638 0.0639 MDMin: 115 22:23:10 -4614.771639 0.0619 MDMin: 116 22:23:11 -4614.771640 0.0550 MDMin: 117 22:23:11 -4614.771641 0.0361 MDMin: 118 22:23:11 -4614.771641 0.1100 MDMin: 119 22:23:12 -4614.771642 0.3916 MDMin: 120 22:23:12 -4614.771643 0.9698 MDMin: 121 22:23:12 -4614.771644 1.5609 MDMin: 122 22:23:13 -4614.771644 1.8651 MDMin: 123 22:23:13 -4614.771645 1.8022 MDMin: 124 22:23:14 -4614.771646 1.0314 MDMin: 125 22:23:14 -4614.771646 0.2132 MDMin: 126 22:23:14 -4614.771647 0.1244 MDMin: 127 22:23:15 -4614.771648 0.1452 MDMin: 128 22:23:15 -4614.771648 0.0905 MDMin: 129 22:23:16 -4614.771649 0.0406 MDMin: 130 22:23:16 -4614.771649 0.0419 MDMin: 131 22:23:17 -4614.771650 0.1861 MDMin: 132 22:23:18 -4614.771651 0.5182 MDMin: 133 22:23:18 -4614.771651 1.0911 MDMin: 134 22:23:18 -4614.771652 1.5824 MDMin: 135 22:23:19 -4614.771652 1.5549 MDMin: 136 22:23:19 -4614.771652 1.3751 MDMin: 137 22:23:19 -4614.771653 1.1184 MDMin: 138 22:23:20 -4614.771653 0.1940 MDMin: 139 22:23:20 -4614.771653 0.0990 MDMin: 140 22:23:21 -4614.771654 0.1290 MDMin: 141 22:23:21 -4614.771655 0.0791 MDMin: 142 22:23:22 -4614.771655 0.0466 MDMin: 143 22:23:22 -4614.771655 0.0696 MDMin: 144 22:23:22 -4614.771656 0.3434 MDMin: 145 22:23:23 -4614.771656 0.8793 MDMin: 146 22:23:23 -4614.771657 1.9255 MDMin: 147 22:23:24 -4614.771657 2.8540 MDMin: 148 22:23:24 -4614.771657 2.5622 MDMin: 149 22:23:25 -4614.771657 1.0726 MDMin: 150 22:23:25 -4614.771658 0.2206 MDMin: 151 22:23:26 -4614.771658 0.2439 MDMin: 152 22:23:26 -4614.771658 0.2001 MDMin: 153 22:23:26 -4614.771659 0.0661 MDMin: 154 22:23:26 -4614.771659 0.0571 MDMin: 155 22:23:27 -4614.771659 0.0633 MDMin: 156 22:23:27 -4614.771660 0.0389 MDMin: 157 22:23:27 -4614.771660 0.1092 MDMin: 158 22:23:28 -4614.771660 0.4039 MDMin: 159 22:23:28 -4614.771660 1.3811 MDMin: 160 22:23:28 -4614.771661 2.7265 MDMin: 161 22:23:29 -4614.771661 3.8349 MDMin: 162 22:23:29 -4614.771661 2.7772 MDMin: 163 22:23:29 -4614.771661 0.5296 MDMin: 164 22:23:30 -4614.771661 0.3016 MDMin: 165 22:23:30 -4614.771661 0.3334 MDMin: 166 22:23:30 -4614.771661 0.1990 MDMin: 167 22:23:31 -4614.771661 0.0542 MDMin: 168 22:23:31 -4614.771661 0.0899 MDMin: 169 22:23:32 -4614.771661 0.4178 MDMin: 170 22:23:32 -4614.771661 1.0833 MDMin: 171 22:23:32 -4614.771661 2.0193 MDMin: 172 22:23:33 -4614.771661 2.4250 MDMin: 173 22:23:33 -4614.771661 1.3585 MDMin: 174 22:23:34 -4614.771662 0.7793 MDMin: 175 22:23:34 -4614.771662 0.5567 MDMin: 176 22:23:35 -4614.771662 0.3125 MDMin: 177 22:23:35 -4614.771662 0.1225 MDMin: 178 22:23:36 -4614.771662 0.1566 MDMin: 179 22:23:36 -4614.771662 0.1068 MDMin: 180 22:23:37 -4614.771662 0.0708 MDMin: 181 22:23:37 -4614.771662 0.0431 MDMin: 182 22:23:37 -4614.771662 0.0310 MDMin: 183 22:23:38 -4614.771663 0.0486 MDMin: 184 22:23:38 -4614.771663 0.1816 MDMin: 185 22:23:38 -4614.771663 0.5019 MDMin: 186 22:23:39 -4614.771663 1.2907 MDMin: 187 22:23:39 -4614.771663 2.1709 MDMin: 188 22:23:40 -4614.771663 2.5887 MDMin: 189 22:23:40 -4614.771663 1.6457 MDMin: 190 22:23:41 -4614.771663 0.2272 MDMin: 191 22:23:41 -4614.771663 0.1415 MDMin: 192 22:23:42 -4614.771663 0.1999 MDMin: 193 22:23:42 -4614.771664 0.1186 MDMin: 194 22:23:43 -4614.771664 0.0590 MDMin: 195 22:23:43 -4614.771664 0.0407 MDMin: 196 22:23:43 -4614.771664 0.0340 MDMin: 197 22:23:44 -4614.771664 0.0211 MDMin: 198 22:23:44 -4614.771664 0.0223 MDMin: 199 22:23:44 -4614.771664 0.0231 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4613.865915 Iterations: 17 Function evaluations: 34 Formation Energy: 3.70429944098 Migration Energy: 7.39520347714 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [3, 7.404198809882246, 3.706648148737827] [4, 7.392776509012492, 3.7048741271346444] [5, 7.395203477140967, 3.7042994409821404] [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: [7.404198809882246, 7.392776509012492] Fitting Results: (array([7.38444132, 0.53345232]), 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: [7.392776509012492, 7.395203477140967] Fitting Results: (array([ 7.3977498, -0.3182909]), 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: [7.404198809882246, 7.392776509012492, 7.395203477140967] Fitting Results: (array([7.39014693, 0.35834629]), array([1.42216188e-05]), 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: [3.706648148737827, 3.7048741271346444] Fitting Results: (array([3.70357957, 0.0828516 ]), 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: [3.7048741271346444, 3.7042994409821404] Fitting Results: (array([3.70369649, 0.07536868]), 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: [3.706648148737827, 3.7048741271346444, 3.7042994409821404] Fitting Results: (array([3.7036297 , 0.08131322]), array([1.09767751e-09]), 2, array([1.73240492, 0.02128544])) Vacancy Migration Energy: [7.397749804357723, 0.007602893922975086] Vacancy Formation Energy: [3.703696491576232, 6.771951686625393e-05] FIRE Uncertainty: 1.11545705295e-05 [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" 7.397749804357723 "source-unit" "eV" "source-std-uncert-value" 0.007602893922975086 } "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" 5.43200519681 "source-unit" "angstrom" } "host-b" { "source-value" 5.43200519681 "source-unit" "angstrom" } "host-c" { "source-value" 5.43200519681 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 3.703696491576232 "source-unit" "eV" "source-std-uncert-value" 6.771951686625393e-05 } "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" 5.43200519681 "source-unit" "angstrom" } "host-b" { "source-value" 5.43200519681 "source-unit" "angstrom" } "host-c" { "source-value" 5.43200519681 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } "reservoir-cohesive-potential-energy" { "source-value" -37.036760101644845 "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" 5.43200519681 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.43200519681 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.43200519681 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fd-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Si" ] } } ]