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 MEAM_LAMMPS_Lee_2007_Si__MO_774917820956_001 diamond [5.427092507481575] Cell Size Min: 3 Cell Size Max: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Calculating Size 3 ... Step Time Energy fmax MDMin: 0 12:20:45 -989.300383 1.6419 MDMin: 1 12:20:46 -989.596715 1.3588 MDMin: 2 12:20:46 -990.196503 0.9091 MDMin: 3 12:20:46 -990.754400 1.0662 MDMin: 4 12:20:46 -990.940944 2.1389 MDMin: 5 12:20:46 -991.006179 1.4805 MDMin: 6 12:20:46 -991.080677 1.4783 MDMin: 7 12:20:46 -991.099187 0.4058 MDMin: 8 12:20:47 -991.141088 0.6956 MDMin: 9 12:20:47 -991.154083 0.2080 MDMin: 10 12:20:48 -991.176096 0.2930 MDMin: 11 12:20:48 -991.195604 0.5364 MDMin: 12 12:20:49 -991.203233 0.3712 MDMin: 13 12:20:49 -991.205632 0.0495 MDMin: 14 12:20:49 -991.210600 0.0814 MDMin: 15 12:20:49 -991.215665 0.1690 MDMin: 16 12:20:50 -991.218043 0.3959 MDMin: 17 12:20:50 -991.218424 0.1615 MDMin: 18 12:20:51 -991.219587 0.1905 MDMin: 19 12:20:52 -991.219964 0.0166 MDMin: 20 12:20:53 -991.220723 0.0150 MDMin: 21 12:20:53 -991.221618 0.0265 MDMin: 22 12:20:54 -991.222306 0.0875 MDMin: 23 12:20:55 -991.222423 0.0322 MDMin: 24 12:20:56 -991.222487 0.0129 MDMin: 25 12:20:56 -991.222638 0.0127 MDMin: 26 12:20:57 -991.222827 0.0184 MDMin: 27 12:20:58 -991.222978 0.0556 MDMin: 28 12:20:58 -991.223006 0.0186 MDMin: 29 12:20:59 -991.223023 0.0131 MDMin: 30 12:21:00 -991.223061 0.0131 MDMin: 31 12:21:01 -991.223107 0.0132 MDMin: 32 12:21:02 -991.223142 0.0277 MDMin: 33 12:21:02 -991.223148 0.0297 MDMin: 34 12:21:03 -991.223150 0.0131 MDMin: 35 12:21:03 -991.223154 0.0144 MDMin: 36 12:21:04 -991.223155 0.0128 MDMin: 37 12:21:05 -991.223155 0.0129 MDMin: 38 12:21:06 -991.223154 0.0125 MDMin: 39 12:21:06 -991.223152 0.0130 MDMin: 40 12:21:07 -991.223149 0.0120 MDMin: 41 12:21:08 -991.223146 0.0128 MDMin: 42 12:21:09 -991.223142 0.0119 MDMin: 43 12:21:10 -991.223136 0.0130 MDMin: 44 12:21:10 -991.223131 0.0109 MDMin: 45 12:21:11 -991.223128 0.0124 MDMin: 46 12:21:12 -991.223123 0.0114 MDMin: 47 12:21:12 -991.223114 0.0129 MDMin: 48 12:21:13 -991.223107 0.0109 MDMin: 49 12:21:14 -991.223104 0.0121 MDMin: 50 12:21:15 -991.223098 0.0109 MDMin: 51 12:21:16 -991.223090 0.0125 MDMin: 52 12:21:16 -991.223081 0.0109 MDMin: 53 12:21:17 -991.223078 0.0120 MDMin: 54 12:21:18 -991.223073 0.0103 MDMin: 55 12:21:19 -991.223066 0.0120 MDMin: 56 12:21:20 -991.223058 0.0104 MDMin: 57 12:21:20 -991.223053 0.0123 MDMin: 58 12:21:21 -991.223050 0.0100 MDMin: 59 12:21:22 -991.223044 0.0112 MDMin: 60 12:21:22 -991.223035 0.0096 MDMin: 61 12:21:23 -991.223029 0.0133 MDMin: 62 12:21:23 -991.223026 0.0097 MDMin: 63 12:21:24 -991.223021 0.0105 MDMin: 64 12:21:25 -991.223012 0.0088 MDMin: 65 12:21:26 -991.223004 0.0133 MDMin: 66 12:21:26 -991.223000 0.0090 MDMin: 67 12:21:27 -991.222998 0.0098 MDMin: 68 12:21:27 -991.222992 0.0090 MDMin: 69 12:21:28 -991.222984 0.0105 MDMin: 70 12:21:29 -991.222975 0.0106 MDMin: 71 12:21:30 -991.222972 0.0110 MDMin: 72 12:21:31 -991.222970 0.0090 MDMin: 73 12:21:32 -991.222965 0.0090 MDMin: 74 12:21:32 -991.222958 0.0085 MDMin: 75 12:21:33 -991.222947 0.0096 MDMin: 76 12:21:34 -991.222937 0.0116 MDMin: 77 12:21:34 -991.222934 0.0113 MDMin: 78 12:21:35 -991.222933 0.0091 MDMin: 79 12:21:36 -991.222929 0.0074 MDMin: 80 12:21:36 -991.222923 0.0106 MDMin: 81 12:21:37 -991.222920 0.0092 MDMin: 82 12:21:37 -991.222918 0.0085 MDMin: 83 12:21:38 -991.222914 0.0071 MDMin: 84 12:21:40 -991.222909 0.0095 MDMin: 85 12:21:40 -991.222904 0.0097 MDMin: 86 12:21:41 -991.222903 0.0091 MDMin: 87 12:21:42 -991.222900 0.0068 MDMin: 88 12:21:43 -991.222897 0.0088 MDMin: 89 12:21:44 -991.222892 0.0083 MDMin: 90 12:21:44 -991.222890 0.0105 MDMin: 91 12:21:45 -991.222888 0.0069 MDMin: 92 12:21:46 -991.222885 0.0078 MDMin: 93 12:21:46 -991.222881 0.0068 MDMin: 94 12:21:47 -991.222876 0.0114 MDMin: 95 12:21:48 -991.222874 0.0073 MDMin: 96 12:21:48 -991.222873 0.0072 MDMin: 97 12:21:49 -991.222870 0.0065 MDMin: 98 12:21:50 -991.222866 0.0079 MDMin: 99 12:21:51 -991.222861 0.0088 MDMin: 100 12:21:52 -991.222859 0.0108 MDMin: 101 12:21:53 -991.222858 0.0077 MDMin: 102 12:21:54 -991.222856 0.0065 MDMin: 103 12:21:54 -991.222853 0.0095 MDMin: 104 12:21:56 -991.222852 0.0071 MDMin: 105 12:21:56 -991.222850 0.0074 MDMin: 106 12:21:57 -991.222848 0.0060 MDMin: 107 12:21:58 -991.222846 0.0089 MDMin: 108 12:21:59 -991.222844 0.0079 MDMin: 109 12:21:59 -991.222843 0.0071 MDMin: 110 12:22:00 -991.222841 0.0057 MDMin: 111 12:22:01 -991.222839 0.0083 MDMin: 112 12:22:02 -991.222836 0.0084 MDMin: 113 12:22:03 -991.222835 0.0073 MDMin: 114 12:22:03 -991.222834 0.0056 MDMin: 115 12:22:04 -991.222832 0.0079 MDMin: 116 12:22:05 -991.222830 0.0079 MDMin: 117 12:22:06 -991.222829 0.0079 MDMin: 118 12:22:08 -991.222828 0.0054 MDMin: 119 12:22:09 -991.222827 0.0073 MDMin: 120 12:22:09 -991.222825 0.0071 MDMin: 121 12:22:11 -991.222824 0.0088 MDMin: 122 12:22:13 -991.222823 0.0052 MDMin: 123 12:22:14 -991.222822 0.0067 MDMin: 124 12:22:14 -991.222820 0.0064 MDMin: 125 12:22:15 -991.222818 0.0097 MDMin: 126 12:22:16 -991.222818 0.0052 MDMin: 127 12:22:16 -991.222817 0.0065 MDMin: 128 12:22:17 -991.222815 0.0060 MDMin: 129 12:22:19 -991.222814 0.0094 MDMin: 130 12:22:19 -991.222813 0.0057 MDMin: 131 12:22:20 -991.222812 0.0064 MDMin: 132 12:22:21 -991.222811 0.0055 MDMin: 133 12:22:21 -991.222810 0.0085 MDMin: 134 12:22:22 -991.222809 0.0067 MDMin: 135 12:22:23 -991.222809 0.0061 MDMin: 136 12:22:24 -991.222808 0.0050 MDMin: 137 12:22:25 -991.222807 0.0077 MDMin: 138 12:22:26 -991.222806 0.0079 MDMin: 139 12:22:27 -991.222805 0.0060 MDMin: 140 12:22:28 -991.222805 0.0047 MDMin: 141 12:22:29 -991.222804 0.0071 MDMin: 142 12:22:30 -991.222803 0.0080 MDMin: 143 12:22:31 -991.222803 0.0066 MDMin: 144 12:22:32 -991.222802 0.0047 MDMin: 145 12:22:32 -991.222801 0.0066 MDMin: 146 12:22:32 -991.222801 0.0070 MDMin: 147 12:22:33 -991.222800 0.0077 MDMin: 148 12:22:33 -991.222800 0.0044 MDMin: 149 12:22:34 -991.222799 0.0059 MDMin: 150 12:22:35 -991.222799 0.0060 MDMin: 151 12:22:36 -991.222798 0.0090 MDMin: 152 12:22:36 -991.222798 0.0043 MDMin: 153 12:22:37 -991.222798 0.0056 MDMin: 154 12:22:38 -991.222797 0.0054 MDMin: 155 12:22:38 -991.222797 0.0089 MDMin: 156 12:22:39 -991.222796 0.0050 MDMin: 157 12:22:40 -991.222796 0.0055 MDMin: 158 12:22:41 -991.222796 0.0049 MDMin: 159 12:22:41 -991.222796 0.0078 MDMin: 160 12:22:42 -991.222795 0.0064 MDMin: 161 12:22:43 -991.222795 0.0052 MDMin: 162 12:22:44 -991.222795 0.0043 MDMin: 163 12:22:45 -991.222795 0.0067 MDMin: 164 12:22:45 -991.222795 0.0080 MDMin: 165 12:22:46 -991.222795 0.0054 MDMin: 166 12:22:47 -991.222794 0.0042 MDMin: 167 12:22:47 -991.222794 0.0063 MDMin: 168 12:22:47 -991.222794 0.0073 MDMin: 169 12:22:48 -991.222794 0.0063 MDMin: 170 12:22:49 -991.222794 0.0041 MDMin: 171 12:22:49 -991.222794 0.0057 MDMin: 172 12:22:49 -991.222794 0.0062 MDMin: 173 12:22:50 -991.222794 0.0077 MDMin: 174 12:22:51 -991.222794 0.0038 MDMin: 175 12:22:52 -991.222794 0.0050 MDMin: 176 12:22:53 -991.222794 0.0050 MDMin: 177 12:22:54 -991.222794 0.0087 MDMin: 178 12:22:55 -991.222795 0.0043 MDMin: 179 12:22:56 -991.222795 0.0050 MDMin: 180 12:22:57 -991.222795 0.0046 MDMin: 181 12:22:58 -991.222795 0.0075 MDMin: 182 12:22:59 -991.222795 0.0057 MDMin: 183 12:23:00 -991.222795 0.0047 MDMin: 184 12:23:01 -991.222795 0.0039 MDMin: 185 12:23:02 -991.222796 0.0063 MDMin: 186 12:23:02 -991.222796 0.0076 MDMin: 187 12:23:02 -991.222796 0.0047 MDMin: 188 12:23:02 -991.222796 0.0038 MDMin: 189 12:23:04 -991.222797 0.0058 MDMin: 190 12:23:04 -991.222797 0.0073 MDMin: 191 12:23:04 -991.222797 0.0056 MDMin: 192 12:23:05 -991.222798 0.0038 MDMin: 193 12:23:05 -991.222798 0.0052 MDMin: 194 12:23:06 -991.222798 0.0060 MDMin: 195 12:23:06 -991.222799 0.0070 MDMin: 196 12:23:07 -991.222799 0.0034 MDMin: 197 12:23:08 -991.222799 0.0045 MDMin: 198 12:23:09 -991.222800 0.0047 MDMin: 199 12:23:10 -991.222800 0.0082 MDMin: 200 12:23:11 -991.222801 0.0040 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 991.193125 Iterations: 17 Function evaluations: 34 Formation Energy: 3.3332815739858006 Migration Energy: 0.9235934973308986 Calculating Size 4 ... Step Time Energy fmax MDMin: 0 12:23:12 -2359.772390 1.6403 MDMin: 1 12:23:12 -2360.067951 1.3576 MDMin: 2 12:23:14 -2360.665684 0.9080 MDMin: 3 12:23:15 -2361.221610 1.0677 MDMin: 4 12:23:17 -2361.408631 2.1402 MDMin: 5 12:23:17 -2361.473838 1.4784 MDMin: 6 12:23:19 -2361.549787 1.4744 MDMin: 7 12:23:20 -2361.568794 0.4041 MDMin: 8 12:23:21 -2361.612767 0.6866 MDMin: 9 12:23:22 -2361.628236 0.2368 MDMin: 10 12:23:22 -2361.651284 0.2863 MDMin: 11 12:23:24 -2361.674219 0.4562 MDMin: 12 12:23:25 -2361.685034 0.3708 MDMin: 13 12:23:25 -2361.688460 0.0514 MDMin: 14 12:23:26 -2361.695510 0.0810 MDMin: 15 12:23:27 -2361.703491 0.1568 MDMin: 16 12:23:28 -2361.708294 0.4136 MDMin: 17 12:23:29 -2361.709147 0.1185 MDMin: 18 12:23:30 -2361.711719 0.1582 MDMin: 19 12:23:30 -2361.713143 0.1450 MDMin: 20 12:23:31 -2361.713996 0.0435 MDMin: 21 12:23:32 -2361.715266 0.0444 MDMin: 22 12:23:34 -2361.716731 0.0945 MDMin: 23 12:23:35 -2361.717621 0.1070 MDMin: 24 12:23:36 -2361.717933 0.0158 MDMin: 25 12:23:36 -2361.718619 0.0130 MDMin: 26 12:23:37 -2361.719525 0.0262 MDMin: 27 12:23:38 -2361.720381 0.0735 MDMin: 28 12:23:39 -2361.720607 0.0485 MDMin: 29 12:23:39 -2361.720689 0.0201 MDMin: 30 12:23:40 -2361.720945 0.0210 MDMin: 31 12:23:41 -2361.721204 0.0333 MDMin: 32 12:23:41 -2361.721354 0.0314 MDMin: 33 12:23:42 -2361.721450 0.0126 MDMin: 34 12:23:42 -2361.721598 0.0150 MDMin: 35 12:23:42 -2361.721772 0.0319 MDMin: 36 12:23:42 -2361.721881 0.0431 MDMin: 37 12:23:42 -2361.721926 0.0117 MDMin: 38 12:23:43 -2361.722018 0.0107 MDMin: 39 12:23:43 -2361.722144 0.0138 MDMin: 40 12:23:44 -2361.722262 0.0462 MDMin: 41 12:23:45 -2361.722294 0.0250 MDMin: 42 12:23:46 -2361.722307 0.0126 MDMin: 43 12:23:47 -2361.722348 0.0109 MDMin: 44 12:23:48 -2361.722397 0.0208 MDMin: 45 12:23:49 -2361.722428 0.0311 MDMin: 46 12:23:50 -2361.722439 0.0113 MDMin: 47 12:23:51 -2361.722463 0.0106 MDMin: 48 12:23:52 -2361.722495 0.0121 MDMin: 49 12:23:53 -2361.722527 0.0157 MDMin: 50 12:23:53 -2361.722541 0.0421 MDMin: 51 12:23:54 -2361.722543 0.0146 MDMin: 52 12:23:55 -2361.722550 0.0224 MDMin: 53 12:23:55 -2361.722552 0.0109 MDMin: 54 12:23:56 -2361.722556 0.0098 MDMin: 55 12:23:57 -2361.722559 0.0120 MDMin: 56 12:23:57 -2361.722560 0.0173 MDMin: 57 12:23:58 -2361.722559 0.0168 MDMin: 58 12:23:59 -2361.722559 0.0118 MDMin: 59 12:24:00 -2361.722557 0.0101 MDMin: 60 12:24:01 -2361.722555 0.0142 MDMin: 61 12:24:02 -2361.722553 0.0102 MDMin: 62 12:24:03 -2361.722551 0.0112 MDMin: 63 12:24:04 -2361.722547 0.0093 MDMin: 64 12:24:05 -2361.722543 0.0133 MDMin: 65 12:24:06 -2361.722540 0.0107 MDMin: 66 12:24:07 -2361.722537 0.0105 MDMin: 67 12:24:08 -2361.722533 0.0086 MDMin: 68 12:24:09 -2361.722527 0.0122 MDMin: 69 12:24:10 -2361.722522 0.0117 MDMin: 70 12:24:11 -2361.722520 0.0098 MDMin: 71 12:24:13 -2361.722515 0.0081 MDMin: 72 12:24:13 -2361.722508 0.0110 MDMin: 73 12:24:14 -2361.722500 0.0120 MDMin: 74 12:24:14 -2361.722497 0.0107 MDMin: 75 12:24:15 -2361.722494 0.0078 MDMin: 76 12:24:16 -2361.722489 0.0099 MDMin: 77 12:24:17 -2361.722481 0.0095 MDMin: 78 12:24:18 -2361.722476 0.0131 MDMin: 79 12:24:19 -2361.722474 0.0083 MDMin: 80 12:24:20 -2361.722469 0.0083 MDMin: 81 12:24:21 -2361.722461 0.0081 MDMin: 82 12:24:21 -2361.722449 0.0084 MDMin: 83 12:24:23 -2361.722434 0.0081 MDMin: 84 12:24:24 -2361.722418 0.0240 MDMin: 85 12:24:25 -2361.722415 0.0205 MDMin: 86 12:24:26 -2361.722414 0.0094 MDMin: 87 12:24:26 -2361.722409 0.0135 MDMin: 88 12:24:28 -2361.722405 0.0132 MDMin: 89 12:24:28 -2361.722402 0.0115 MDMin: 90 12:24:29 -2361.722399 0.0089 MDMin: 91 12:24:30 -2361.722395 0.0125 MDMin: 92 12:24:30 -2361.722391 0.0126 MDMin: 93 12:24:31 -2361.722388 0.0117 MDMin: 94 12:24:32 -2361.722385 0.0084 MDMin: 95 12:24:32 -2361.722382 0.0114 MDMin: 96 12:24:33 -2361.722378 0.0115 MDMin: 97 12:24:34 -2361.722375 0.0121 MDMin: 98 12:24:35 -2361.722373 0.0079 MDMin: 99 12:24:35 -2361.722370 0.0102 MDMin: 100 12:24:36 -2361.722366 0.0101 MDMin: 101 12:24:37 -2361.722363 0.0122 MDMin: 102 12:24:37 -2361.722361 0.0074 MDMin: 103 12:24:38 -2361.722358 0.0092 MDMin: 104 12:24:39 -2361.722355 0.0088 MDMin: 105 12:24:40 -2361.722352 0.0117 MDMin: 106 12:24:41 -2361.722350 0.0070 MDMin: 107 12:24:42 -2361.722348 0.0084 MDMin: 108 12:24:43 -2361.722344 0.0075 MDMin: 109 12:24:44 -2361.722342 0.0106 MDMin: 110 12:24:45 -2361.722340 0.0067 MDMin: 111 12:24:46 -2361.722338 0.0077 MDMin: 112 12:24:46 -2361.722335 0.0064 MDMin: 113 12:24:47 -2361.722332 0.0091 MDMin: 114 12:24:48 -2361.722331 0.0064 MDMin: 115 12:24:49 -2361.722329 0.0070 MDMin: 116 12:24:50 -2361.722327 0.0056 MDMin: 117 12:24:51 -2361.722324 0.0076 MDMin: 118 12:24:52 -2361.722322 0.0058 MDMin: 119 12:24:52 -2361.722321 0.0064 MDMin: 120 12:24:53 -2361.722319 0.0055 MDMin: 121 12:24:54 -2361.722317 0.0064 MDMin: 122 12:24:54 -2361.722315 0.0053 MDMin: 123 12:24:56 -2361.722314 0.0059 MDMin: 124 12:24:56 -2361.722312 0.0058 MDMin: 125 12:24:57 -2361.722310 0.0056 MDMin: 126 12:24:59 -2361.722308 0.0061 MDMin: 127 12:24:59 -2361.722307 0.0053 MDMin: 128 12:25:01 -2361.722306 0.0060 MDMin: 129 12:25:02 -2361.722304 0.0049 MDMin: 130 12:25:02 -2361.722302 0.0067 MDMin: 131 12:25:04 -2361.722301 0.0050 MDMin: 132 12:25:05 -2361.722300 0.0061 MDMin: 133 12:25:06 -2361.722299 0.0050 MDMin: 134 12:25:07 -2361.722297 0.0070 MDMin: 135 12:25:08 -2361.722296 0.0055 MDMin: 136 12:25:08 -2361.722295 0.0062 MDMin: 137 12:25:09 -2361.722294 0.0050 MDMin: 138 12:25:10 -2361.722293 0.0071 MDMin: 139 12:25:11 -2361.722291 0.0061 MDMin: 140 12:25:12 -2361.722291 0.0062 MDMin: 141 12:25:12 -2361.722290 0.0049 MDMin: 142 12:25:13 -2361.722288 0.0071 MDMin: 143 12:25:14 -2361.722287 0.0065 MDMin: 144 12:25:15 -2361.722287 0.0064 MDMin: 145 12:25:16 -2361.722286 0.0049 MDMin: 146 12:25:18 -2361.722285 0.0069 MDMin: 147 12:25:19 -2361.722284 0.0067 MDMin: 148 12:25:20 -2361.722283 0.0069 MDMin: 149 12:25:21 -2361.722283 0.0049 MDMin: 150 12:25:22 -2361.722282 0.0067 MDMin: 151 12:25:23 -2361.722281 0.0065 MDMin: 152 12:25:23 -2361.722281 0.0075 MDMin: 153 12:25:25 -2361.722280 0.0048 MDMin: 154 12:25:26 -2361.722280 0.0064 MDMin: 155 12:25:27 -2361.722279 0.0063 MDMin: 156 12:25:29 -2361.722278 0.0081 MDMin: 157 12:25:30 -2361.722278 0.0048 MDMin: 158 12:25:30 -2361.722278 0.0062 MDMin: 159 12:25:31 -2361.722277 0.0060 MDMin: 160 12:25:32 -2361.722277 0.0085 MDMin: 161 12:25:33 -2361.722276 0.0049 MDMin: 162 12:25:33 -2361.722276 0.0061 MDMin: 163 12:25:34 -2361.722276 0.0057 MDMin: 164 12:25:35 -2361.722275 0.0085 MDMin: 165 12:25:36 -2361.722275 0.0054 MDMin: 166 12:25:37 -2361.722275 0.0060 MDMin: 167 12:25:37 -2361.722275 0.0054 MDMin: 168 12:25:39 -2361.722275 0.0081 MDMin: 169 12:25:40 -2361.722274 0.0061 MDMin: 170 12:25:40 -2361.722274 0.0059 MDMin: 171 12:25:41 -2361.722274 0.0050 MDMin: 172 12:25:42 -2361.722274 0.0077 MDMin: 173 12:25:43 -2361.722274 0.0069 MDMin: 174 12:25:44 -2361.722274 0.0058 MDMin: 175 12:25:45 -2361.722274 0.0047 MDMin: 176 12:25:45 -2361.722274 0.0072 MDMin: 177 12:25:46 -2361.722274 0.0075 MDMin: 178 12:25:47 -2361.722274 0.0059 MDMin: 179 12:25:47 -2361.722274 0.0046 MDMin: 180 12:25:47 -2361.722274 0.0069 MDMin: 181 12:25:48 -2361.722274 0.0074 MDMin: 182 12:25:48 -2361.722274 0.0064 MDMin: 183 12:25:49 -2361.722275 0.0046 MDMin: 184 12:25:51 -2361.722275 0.0065 MDMin: 185 12:25:51 -2361.722275 0.0070 MDMin: 186 12:25:52 -2361.722275 0.0071 MDMin: 187 12:25:53 -2361.722275 0.0045 MDMin: 188 12:25:54 -2361.722276 0.0060 MDMin: 189 12:25:54 -2361.722276 0.0065 MDMin: 190 12:25:55 -2361.722276 0.0079 MDMin: 191 12:25:56 -2361.722277 0.0044 MDMin: 192 12:25:57 -2361.722277 0.0056 MDMin: 193 12:25:58 -2361.722277 0.0059 MDMin: 194 12:25:59 -2361.722278 0.0085 MDMin: 195 12:25:59 -2361.722278 0.0045 MDMin: 196 12:26:00 -2361.722279 0.0055 MDMin: 197 12:26:01 -2361.722279 0.0056 MDMin: 198 12:26:02 -2361.722280 0.0084 MDMin: 199 12:26:02 -2361.722280 0.0050 MDMin: 200 12:26:02 -2361.722280 0.0054 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2361.690492 Iterations: 15 Function evaluations: 30 Formation Energy: 3.330299305389417 Migration Energy: 0.9092085722668344 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:26:04 -4619.209056 1.6395 MDMin: 1 12:26:05 -4619.504300 1.3570 MDMin: 2 12:26:05 -4620.101209 0.9074 MDMin: 3 12:26:06 -4620.656489 1.0696 MDMin: 4 12:26:07 -4620.843862 2.1426 MDMin: 5 12:26:08 -4620.909012 1.4801 MDMin: 6 12:26:09 -4620.985144 1.4734 MDMin: 7 12:26:10 -4621.004190 0.4044 MDMin: 8 12:26:11 -4621.048377 0.6859 MDMin: 9 12:26:12 -4621.064107 0.2445 MDMin: 10 12:26:12 -4621.087277 0.2862 MDMin: 11 12:26:13 -4621.110549 0.4499 MDMin: 12 12:26:14 -4621.121895 0.3712 MDMin: 13 12:26:15 -4621.125636 0.0583 MDMin: 14 12:26:16 -4621.133044 0.0774 MDMin: 15 12:26:17 -4621.141675 0.1930 MDMin: 16 12:26:19 -4621.147085 0.4202 MDMin: 17 12:26:19 -4621.148247 0.0722 MDMin: 18 12:26:21 -4621.151376 0.1594 MDMin: 19 12:26:21 -4621.153931 0.2186 MDMin: 20 12:26:23 -4621.155069 0.1020 MDMin: 21 12:26:24 -4621.156310 0.0558 MDMin: 22 12:26:25 -4621.157938 0.1076 MDMin: 23 12:26:26 -4621.159420 0.1574 MDMin: 24 12:26:27 -4621.160151 0.0995 MDMin: 25 12:26:28 -4621.160775 0.0360 MDMin: 26 12:26:28 -4621.161668 0.0601 MDMin: 27 12:26:29 -4621.162639 0.0957 MDMin: 28 12:26:30 -4621.163210 0.1039 MDMin: 29 12:26:31 -4621.163506 0.0145 MDMin: 30 12:26:33 -4621.164037 0.0184 MDMin: 31 12:26:34 -4621.164743 0.0315 MDMin: 32 12:26:35 -4621.165312 0.0793 MDMin: 33 12:26:36 -4621.165475 0.0145 MDMin: 34 12:26:37 -4621.165756 0.0132 MDMin: 35 12:26:38 -4621.166153 0.0333 MDMin: 36 12:26:38 -4621.166507 0.0771 MDMin: 37 12:26:39 -4621.166626 0.0246 MDMin: 38 12:26:40 -4621.166756 0.0111 MDMin: 39 12:26:40 -4621.166965 0.0198 MDMin: 40 12:26:42 -4621.167198 0.0419 MDMin: 41 12:26:42 -4621.167321 0.0434 MDMin: 42 12:26:43 -4621.167379 0.0095 MDMin: 43 12:26:44 -4621.167510 0.0093 MDMin: 44 12:26:46 -4621.167699 0.0099 MDMin: 45 12:26:47 -4621.167919 0.0221 MDMin: 46 12:26:48 -4621.168090 0.0926 MDMin: 47 12:26:49 -4621.168115 0.0114 MDMin: 48 12:26:50 -4621.168190 0.0201 MDMin: 49 12:26:52 -4621.168258 0.0397 MDMin: 50 12:26:53 -4621.168287 0.0184 MDMin: 51 12:26:53 -4621.168316 0.0101 MDMin: 52 12:26:54 -4621.168360 0.0147 MDMin: 53 12:26:54 -4621.168409 0.0293 MDMin: 54 12:26:55 -4621.168438 0.0305 MDMin: 55 12:26:56 -4621.168453 0.0097 MDMin: 56 12:26:56 -4621.168481 0.0086 MDMin: 57 12:26:56 -4621.168519 0.0122 MDMin: 58 12:26:56 -4621.168553 0.0337 MDMin: 59 12:26:57 -4621.168564 0.0124 MDMin: 60 12:26:58 -4621.168573 0.0083 MDMin: 61 12:26:58 -4621.168590 0.0100 MDMin: 62 12:26:58 -4621.168611 0.0144 MDMin: 63 12:26:59 -4621.168625 0.0290 MDMin: 64 12:26:59 -4621.168630 0.0087 MDMin: 65 12:26:59 -4621.168639 0.0088 MDMin: 66 12:26:59 -4621.168652 0.0082 MDMin: 67 12:26:59 -4621.168666 0.0201 MDMin: 68 12:27:00 -4621.168671 0.0314 MDMin: 69 12:27:00 -4621.168672 0.0106 MDMin: 70 12:27:00 -4621.168676 0.0156 MDMin: 71 12:27:00 -4621.168678 0.0096 MDMin: 72 12:27:00 -4621.168680 0.0091 MDMin: 73 12:27:00 -4621.168682 0.0079 MDMin: 74 12:27:00 -4621.168684 0.0103 MDMin: 75 12:27:01 -4621.168684 0.0085 MDMin: 76 12:27:01 -4621.168685 0.0092 MDMin: 77 12:27:01 -4621.168685 0.0076 MDMin: 78 12:27:01 -4621.168685 0.0106 MDMin: 79 12:27:02 -4621.168685 0.0093 MDMin: 80 12:27:02 -4621.168685 0.0091 MDMin: 81 12:27:02 -4621.168684 0.0074 MDMin: 82 12:27:02 -4621.168683 0.0106 MDMin: 83 12:27:02 -4621.168681 0.0102 MDMin: 84 12:27:02 -4621.168680 0.0091 MDMin: 85 12:27:03 -4621.168679 0.0072 MDMin: 86 12:27:03 -4621.168677 0.0102 MDMin: 87 12:27:03 -4621.168675 0.0105 MDMin: 88 12:27:03 -4621.168673 0.0094 MDMin: 89 12:27:03 -4621.168672 0.0070 MDMin: 90 12:27:04 -4621.168669 0.0097 MDMin: 91 12:27:04 -4621.168667 0.0099 MDMin: 92 12:27:04 -4621.168665 0.0102 MDMin: 93 12:27:05 -4621.168663 0.0068 MDMin: 94 12:27:05 -4621.168661 0.0089 MDMin: 95 12:27:06 -4621.168658 0.0089 MDMin: 96 12:27:06 -4621.168655 0.0115 MDMin: 97 12:27:07 -4621.168654 0.0063 MDMin: 98 12:27:07 -4621.168651 0.0081 MDMin: 99 12:27:08 -4621.168648 0.0077 MDMin: 100 12:27:08 -4621.168644 0.0127 MDMin: 101 12:27:09 -4621.168643 0.0065 MDMin: 102 12:27:09 -4621.168640 0.0079 MDMin: 103 12:27:10 -4621.168637 0.0072 MDMin: 104 12:27:10 -4621.168634 0.0115 MDMin: 105 12:27:11 -4621.168632 0.0076 MDMin: 106 12:27:12 -4621.168630 0.0075 MDMin: 107 12:27:12 -4621.168628 0.0063 MDMin: 108 12:27:13 -4621.168624 0.0098 MDMin: 109 12:27:13 -4621.168621 0.0099 MDMin: 110 12:27:13 -4621.168620 0.0069 MDMin: 111 12:27:14 -4621.168617 0.0057 MDMin: 112 12:27:14 -4621.168613 0.0080 MDMin: 113 12:27:15 -4621.168609 0.0103 MDMin: 114 12:27:15 -4621.168607 0.0101 MDMin: 115 12:27:15 -4621.168607 0.0068 MDMin: 116 12:27:16 -4621.168604 0.0056 MDMin: 117 12:27:16 -4621.168601 0.0086 MDMin: 118 12:27:17 -4621.168597 0.0105 MDMin: 119 12:27:17 -4621.168596 0.0070 MDMin: 120 12:27:17 -4621.168595 0.0055 MDMin: 121 12:27:17 -4621.168592 0.0080 MDMin: 122 12:27:17 -4621.168589 0.0093 MDMin: 123 12:27:17 -4621.168587 0.0085 MDMin: 124 12:27:18 -4621.168586 0.0052 MDMin: 125 12:27:18 -4621.168584 0.0069 MDMin: 126 12:27:18 -4621.168582 0.0070 MDMin: 127 12:27:18 -4621.168579 0.0112 MDMin: 128 12:27:18 -4621.168578 0.0050 MDMin: 129 12:27:18 -4621.168577 0.0064 MDMin: 130 12:27:19 -4621.168574 0.0060 MDMin: 131 12:27:19 -4621.168572 0.0108 MDMin: 132 12:27:19 -4621.168571 0.0067 MDMin: 133 12:27:19 -4621.168570 0.0060 MDMin: 134 12:27:19 -4621.168569 0.0049 MDMin: 135 12:27:20 -4621.168566 0.0075 MDMin: 136 12:27:21 -4621.168564 0.0100 MDMin: 137 12:27:21 -4621.168563 0.0075 MDMin: 138 12:27:22 -4621.168563 0.0047 MDMin: 139 12:27:23 -4621.168561 0.0063 MDMin: 140 12:27:23 -4621.168559 0.0066 MDMin: 141 12:27:24 -4621.168558 0.0110 MDMin: 142 12:27:24 -4621.168557 0.0046 MDMin: 143 12:27:25 -4621.168556 0.0059 MDMin: 144 12:27:26 -4621.168555 0.0056 MDMin: 145 12:27:27 -4621.168553 0.0103 MDMin: 146 12:27:28 -4621.168553 0.0067 MDMin: 147 12:27:28 -4621.168553 0.0053 MDMin: 148 12:27:29 -4621.168552 0.0047 MDMin: 149 12:27:29 -4621.168550 0.0058 MDMin: 150 12:27:30 -4621.168549 0.0071 MDMin: 151 12:27:31 -4621.168548 0.0129 MDMin: 152 12:27:32 -4621.168548 0.0070 MDMin: 153 12:27:32 -4621.168547 0.0074 MDMin: 154 12:27:33 -4621.168547 0.0079 MDMin: 155 12:27:34 -4621.168546 0.0048 MDMin: 156 12:27:35 -4621.168546 0.0064 MDMin: 157 12:27:35 -4621.168545 0.0067 MDMin: 158 12:27:36 -4621.168545 0.0089 MDMin: 159 12:27:37 -4621.168545 0.0047 MDMin: 160 12:27:37 -4621.168545 0.0060 MDMin: 161 12:27:38 -4621.168544 0.0061 MDMin: 162 12:27:39 -4621.168544 0.0093 MDMin: 163 12:27:40 -4621.168544 0.0050 MDMin: 164 12:27:41 -4621.168544 0.0060 MDMin: 165 12:27:41 -4621.168543 0.0056 MDMin: 166 12:27:42 -4621.168543 0.0088 MDMin: 167 12:27:42 -4621.168543 0.0057 MDMin: 168 12:27:42 -4621.168543 0.0058 MDMin: 169 12:27:43 -4621.168543 0.0051 MDMin: 170 12:27:43 -4621.168543 0.0080 MDMin: 171 12:27:44 -4621.168543 0.0069 MDMin: 172 12:27:44 -4621.168543 0.0056 MDMin: 173 12:27:44 -4621.168543 0.0046 MDMin: 174 12:27:45 -4621.168543 0.0073 MDMin: 175 12:27:45 -4621.168544 0.0080 MDMin: 176 12:27:46 -4621.168544 0.0057 MDMin: 177 12:27:46 -4621.168544 0.0045 MDMin: 178 12:27:47 -4621.168544 0.0068 MDMin: 179 12:27:48 -4621.168544 0.0079 MDMin: 180 12:27:49 -4621.168545 0.0064 MDMin: 181 12:27:50 -4621.168545 0.0044 MDMin: 182 12:27:50 -4621.168545 0.0063 MDMin: 183 12:27:51 -4621.168546 0.0070 MDMin: 184 12:27:52 -4621.168546 0.0074 MDMin: 185 12:27:52 -4621.168546 0.0042 MDMin: 186 12:27:53 -4621.168547 0.0057 MDMin: 187 12:27:53 -4621.168547 0.0062 MDMin: 188 12:27:54 -4621.168548 0.0086 MDMin: 189 12:27:54 -4621.168548 0.0041 MDMin: 190 12:27:55 -4621.168548 0.0054 MDMin: 191 12:27:55 -4621.168549 0.0055 MDMin: 192 12:27:56 -4621.168550 0.0089 MDMin: 193 12:27:57 -4621.168550 0.0047 MDMin: 194 12:27:57 -4621.168551 0.0053 MDMin: 195 12:27:58 -4621.168551 0.0051 MDMin: 196 12:27:58 -4621.168552 0.0081 MDMin: 197 12:27:59 -4621.168553 0.0058 MDMin: 198 12:27:59 -4621.168553 0.0052 MDMin: 199 12:28:00 -4621.168554 0.0045 MDMin: 200 12:28:01 -4621.168555 0.0072 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4621.136407 Iterations: 16 Function evaluations: 32 Formation Energy: 3.329439305136475 Migration Energy: 0.9041543069561158 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [3, 0.9235934973308986, 3.3332815739858006] [4, 0.9092085722668344, 3.330299305389417] [5, 0.9041543069561158, 3.329439305136475] [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: [0.9235934973308986, 0.9092085722668344] Fitting Results: (array([0.89871146, 0.67181488]), 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: [0.9092085722668344, 0.9041543069561158] Fitting Results: (array([0.89885147, 0.66285447]), 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: [0.9235934973308986, 0.9092085722668344, 0.9041543069561158] Fitting Results: (array([0.89877149, 0.66997275]), array([1.57393787e-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: [3.3332815739858006, 3.330299305389417] Fitting Results: (array([3.32812306, 0.13928 ]), 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: [3.330299305389417, 3.329439305136475] Fitting Results: (array([3.32853701, 0.11278692]), 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: [3.3332815739858006, 3.330299305389417, 3.329439305136475] Fitting Results: (array([3.32830053, 0.13383341]), array([1.37593124e-08]), 2, array([1.73240492, 0.02128544])) Vacancy Migration Energy: [0.8988514712202792, 7.998292333932788e-05] Vacancy Formation Energy: [3.3285370097891236, 0.00023648404534792888] 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" 0.8988514712202792 "source-unit" "eV" "source-std-uncert-value" 7.998292333932788e-05 } "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" 5.427092507481575 "source-unit" "angstrom" } "host-b" { "source-value" 5.427092507481575 "source-unit" "angstrom" } "host-c" { "source-value" 5.427092507481575 "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" 3.3285370097891236 "source-unit" "eV" "source-std-uncert-value" 0.00023648404534792888 } "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" 5.427092507481575 "source-unit" "angstrom" } "host-b" { "source-value" 5.427092507481575 "source-unit" "angstrom" } "host-c" { "source-value" 5.427092507481575 "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" -37.040000001645545 "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" 5.427092507481575 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.427092507481575 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.427092507481575 "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" ] } } ]