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: Cu MEAM_LAMMPS_WangOhLee_2020_CuCo__MO_849011491644_002 fcc [3.613315641880036] Cell Size Min: 4 Cell Size Max: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Calculating Size 4 ... Step Time Energy fmax MDMin: 0 11:54:30 -899.621678 2.2291 MDMin: 1 11:54:31 -899.967600 1.5038 MDMin: 2 11:54:32 -900.335131 0.3897 MDMin: 3 11:54:32 -900.435259 0.2585 MDMin: 4 11:54:32 -900.458462 0.2747 MDMin: 5 11:54:32 -900.468093 0.2579 MDMin: 6 11:54:33 -900.474512 0.1618 MDMin: 7 11:54:33 -900.478909 0.1370 MDMin: 8 11:54:34 -900.481718 0.1082 MDMin: 9 11:54:34 -900.484051 0.0825 MDMin: 10 11:54:36 -900.486284 0.0845 MDMin: 11 11:54:37 -900.488199 0.0923 MDMin: 12 11:54:37 -900.489625 0.0681 MDMin: 13 11:54:38 -900.490854 0.0532 MDMin: 14 11:54:39 -900.492108 0.0545 MDMin: 15 11:54:41 -900.493292 0.0511 MDMin: 16 11:54:42 -900.494201 0.0539 MDMin: 17 11:54:43 -900.494868 0.0348 MDMin: 18 11:54:43 -900.495524 0.0332 MDMin: 19 11:54:44 -900.496199 0.0319 MDMin: 20 11:54:45 -900.496778 0.0377 MDMin: 21 11:54:45 -900.497162 0.0285 MDMin: 22 11:54:46 -900.497471 0.0210 MDMin: 23 11:54:47 -900.497809 0.0198 MDMin: 24 11:54:47 -900.498152 0.0223 MDMin: 25 11:54:48 -900.498413 0.0276 MDMin: 26 11:54:48 -900.498562 0.0147 MDMin: 27 11:54:49 -900.498712 0.0133 MDMin: 28 11:54:50 -900.498887 0.0124 MDMin: 29 11:54:51 -900.499054 0.0185 MDMin: 30 11:54:53 -900.499157 0.0158 MDMin: 31 11:54:53 -900.499212 0.0090 MDMin: 32 11:54:53 -900.499287 0.0071 MDMin: 33 11:54:54 -900.499378 0.0080 MDMin: 34 11:54:55 -900.499467 0.0123 MDMin: 35 11:54:55 -900.499511 0.0154 MDMin: 36 11:54:56 -900.499523 0.0062 MDMin: 37 11:54:57 -900.499552 0.0045 MDMin: 38 11:54:57 -900.499586 0.0054 MDMin: 39 11:54:58 -900.499618 0.0076 MDMin: 40 11:54:59 -900.499635 0.0078 MDMin: 41 11:55:00 -900.499644 0.0035 MDMin: 42 11:55:01 -900.499658 0.0035 MDMin: 43 11:55:01 -900.499674 0.0028 MDMin: 44 11:55:02 -900.499692 0.0044 MDMin: 45 11:55:02 -900.499703 0.0090 MDMin: 46 11:55:03 -900.499705 0.0030 MDMin: 47 11:55:04 -900.499709 0.0030 MDMin: 48 11:55:05 -900.499713 0.0021 MDMin: 49 11:55:06 -900.499717 0.0025 MDMin: 50 11:55:07 -900.499721 0.0024 MDMin: 51 11:55:07 -900.499724 0.0027 MDMin: 52 11:55:08 -900.499726 0.0019 MDMin: 53 11:55:09 -900.499729 0.0019 MDMin: 54 11:55:10 -900.499731 0.0017 MDMin: 55 11:55:10 -900.499733 0.0024 MDMin: 56 11:55:11 -900.499735 0.0021 MDMin: 57 11:55:12 -900.499737 0.0020 MDMin: 58 11:55:13 -900.499739 0.0019 MDMin: 59 11:55:14 -900.499741 0.0020 MDMin: 60 11:55:15 -900.499744 0.0022 MDMin: 61 11:55:16 -900.499746 0.0024 MDMin: 62 11:55:17 -900.499748 0.0025 MDMin: 63 11:55:18 -900.499750 0.0027 MDMin: 64 11:55:19 -900.499753 0.0029 MDMin: 65 11:55:20 -900.499756 0.0031 MDMin: 66 11:55:21 -900.499759 0.0034 MDMin: 67 11:55:22 -900.499762 0.0036 MDMin: 68 11:55:22 -900.499766 0.0038 MDMin: 69 11:55:24 -900.499769 0.0040 MDMin: 70 11:55:24 -900.499773 0.0043 MDMin: 71 11:55:25 -900.499778 0.0046 MDMin: 72 11:55:26 -900.499783 0.0049 MDMin: 73 11:55:26 -900.499787 0.0051 MDMin: 74 11:55:27 -900.499792 0.0054 MDMin: 75 11:55:28 -900.499798 0.0057 MDMin: 76 11:55:29 -900.499804 0.0060 MDMin: 77 11:55:30 -900.499811 0.0063 MDMin: 78 11:55:30 -900.499817 0.0066 MDMin: 79 11:55:31 -900.499824 0.0069 MDMin: 80 11:55:32 -900.499832 0.0072 MDMin: 81 11:55:32 -900.499840 0.0075 MDMin: 82 11:55:33 -900.499849 0.0078 MDMin: 83 11:55:33 -900.499858 0.0081 MDMin: 84 11:55:34 -900.499866 0.0084 MDMin: 85 11:55:34 -900.499876 0.0087 MDMin: 86 11:55:35 -900.499887 0.0090 MDMin: 87 11:55:35 -900.499898 0.0093 MDMin: 88 11:55:36 -900.499909 0.0095 MDMin: 89 11:55:37 -900.499920 0.0098 MDMin: 90 11:55:37 -900.499932 0.0100 MDMin: 91 11:55:38 -900.499945 0.0102 MDMin: 92 11:55:39 -900.499958 0.0104 MDMin: 93 11:55:40 -900.499972 0.0106 MDMin: 94 11:55:40 -900.499985 0.0107 MDMin: 95 11:55:41 -900.499998 0.0108 MDMin: 96 11:55:42 -900.500013 0.0110 MDMin: 97 11:55:42 -900.500029 0.0111 MDMin: 98 11:55:43 -900.500044 0.0111 MDMin: 99 11:55:44 -900.500059 0.0112 MDMin: 100 11:55:45 -900.500074 0.0112 MDMin: 101 11:55:46 -900.500090 0.0112 MDMin: 102 11:55:46 -900.500107 0.0112 MDMin: 103 11:55:47 -900.500123 0.0111 MDMin: 104 11:55:48 -900.500137 0.0111 MDMin: 105 11:55:49 -900.500152 0.0110 MDMin: 106 11:55:49 -900.500167 0.0109 MDMin: 107 11:55:50 -900.500183 0.0108 MDMin: 108 11:55:51 -900.500198 0.0107 MDMin: 109 11:55:52 -900.500213 0.0106 MDMin: 110 11:55:53 -900.500228 0.0105 MDMin: 111 11:55:53 -900.500244 0.0104 MDMin: 112 11:55:54 -900.500260 0.0102 MDMin: 113 11:55:55 -900.500275 0.0100 MDMin: 114 11:55:56 -900.500289 0.0099 MDMin: 115 11:55:56 -900.500305 0.0097 MDMin: 116 11:55:57 -900.500321 0.0095 MDMin: 117 11:55:58 -900.500337 0.0093 MDMin: 118 11:55:58 -900.500352 0.0091 MDMin: 119 11:55:59 -900.500366 0.0090 MDMin: 120 11:56:00 -900.500382 0.0088 MDMin: 121 11:56:01 -900.500398 0.0087 MDMin: 122 11:56:01 -900.500413 0.0091 MDMin: 123 11:56:02 -900.500427 0.0082 MDMin: 124 11:56:03 -900.500441 0.0079 MDMin: 125 11:56:03 -900.500456 0.0078 MDMin: 126 11:56:04 -900.500472 0.0087 MDMin: 127 11:56:05 -900.500486 0.0089 MDMin: 128 11:56:05 -900.500500 0.0079 MDMin: 129 11:56:06 -900.500513 0.0074 MDMin: 130 11:56:07 -900.500527 0.0078 MDMin: 131 11:56:07 -900.500542 0.0087 MDMin: 132 11:56:08 -900.500555 0.0087 MDMin: 133 11:56:09 -900.500568 0.0077 MDMin: 134 11:56:09 -900.500580 0.0073 MDMin: 135 11:56:10 -900.500594 0.0079 MDMin: 136 11:56:11 -900.500607 0.0088 MDMin: 137 11:56:12 -900.500619 0.0085 MDMin: 138 11:56:12 -900.500631 0.0076 MDMin: 139 11:56:13 -900.500643 0.0073 MDMin: 140 11:56:14 -900.500655 0.0081 MDMin: 141 11:56:14 -900.500667 0.0088 MDMin: 142 11:56:15 -900.500678 0.0084 MDMin: 143 11:56:16 -900.500688 0.0074 MDMin: 144 11:56:17 -900.500699 0.0074 MDMin: 145 11:56:17 -900.500710 0.0082 MDMin: 146 11:56:18 -900.500721 0.0088 MDMin: 147 11:56:19 -900.500731 0.0082 MDMin: 148 11:56:20 -900.500740 0.0074 MDMin: 149 11:56:21 -900.500750 0.0075 MDMin: 150 11:56:21 -900.500760 0.0083 MDMin: 151 11:56:22 -900.500770 0.0088 MDMin: 152 11:56:22 -900.500778 0.0080 MDMin: 153 11:56:23 -900.500787 0.0073 MDMin: 154 11:56:23 -900.500796 0.0075 MDMin: 155 11:56:24 -900.500805 0.0084 MDMin: 156 11:56:24 -900.500813 0.0086 MDMin: 157 11:56:25 -900.500820 0.0078 MDMin: 158 11:56:26 -900.500828 0.0072 MDMin: 159 11:56:27 -900.500836 0.0076 MDMin: 160 11:56:27 -900.500844 0.0084 MDMin: 161 11:56:28 -900.500851 0.0085 MDMin: 162 11:56:28 -900.500858 0.0076 MDMin: 163 11:56:29 -900.500864 0.0071 MDMin: 164 11:56:30 -900.500871 0.0076 MDMin: 165 11:56:30 -900.500878 0.0084 MDMin: 166 11:56:31 -900.500884 0.0082 MDMin: 167 11:56:31 -900.500890 0.0073 MDMin: 168 11:56:32 -900.500896 0.0070 MDMin: 169 11:56:32 -900.500902 0.0076 MDMin: 170 11:56:33 -900.500908 0.0083 MDMin: 171 11:56:34 -900.500914 0.0079 MDMin: 172 11:56:35 -900.500919 0.0071 MDMin: 173 11:56:35 -900.500924 0.0069 MDMin: 174 11:56:36 -900.500929 0.0075 MDMin: 175 11:56:37 -900.500934 0.0081 MDMin: 176 11:56:37 -900.500939 0.0076 MDMin: 177 11:56:38 -900.500943 0.0068 MDMin: 178 11:56:39 -900.500948 0.0067 MDMin: 179 11:56:39 -900.500953 0.0074 MDMin: 180 11:56:40 -900.500957 0.0078 MDMin: 181 11:56:40 -900.500961 0.0072 MDMin: 182 11:56:41 -900.500965 0.0065 MDMin: 183 11:56:42 -900.500969 0.0065 MDMin: 184 11:56:42 -900.500973 0.0072 MDMin: 185 11:56:43 -900.500977 0.0074 MDMin: 186 11:56:44 -900.500980 0.0067 MDMin: 187 11:56:44 -900.500983 0.0061 MDMin: 188 11:56:45 -900.500987 0.0063 MDMin: 189 11:56:45 -900.500990 0.0070 MDMin: 190 11:56:46 -900.500993 0.0070 MDMin: 191 11:56:46 -900.500996 0.0063 MDMin: 192 11:56:46 -900.500999 0.0058 MDMin: 193 11:56:46 -900.501002 0.0063 MDMin: 194 11:56:46 -900.501005 0.0071 MDMin: 195 11:56:47 -900.501008 0.0071 MDMin: 196 11:56:48 -900.501010 0.0064 MDMin: 197 11:56:48 -900.501013 0.0062 MDMin: 198 11:56:49 -900.501015 0.0068 MDMin: 199 11:56:50 -900.501018 0.0075 MDMin: 200 11:56:50 -900.501020 0.0074 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 900.497851 Iterations: 14 Function evaluations: 28 Formation Energy: 1.1122735292859716 Migration Energy: 1.0898753960912018 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 11:56:53 -1763.377866 2.2354 MDMin: 1 11:56:54 -1763.725496 1.5063 MDMin: 2 11:56:55 -1764.093816 0.3891 MDMin: 3 11:56:56 -1764.194074 0.2584 MDMin: 4 11:56:57 -1764.217486 0.2786 MDMin: 5 11:56:58 -1764.227129 0.2582 MDMin: 6 11:56:58 -1764.233466 0.1624 MDMin: 7 11:56:59 -1764.237702 0.1369 MDMin: 8 11:57:00 -1764.240331 0.1050 MDMin: 9 11:57:01 -1764.242530 0.0807 MDMin: 10 11:57:02 -1764.244646 0.0825 MDMin: 11 11:57:03 -1764.246444 0.0905 MDMin: 12 11:57:03 -1764.247766 0.0657 MDMin: 13 11:57:04 -1764.248931 0.0507 MDMin: 14 11:57:05 -1764.250153 0.0528 MDMin: 15 11:57:06 -1764.251332 0.0511 MDMin: 16 11:57:06 -1764.252254 0.0534 MDMin: 17 11:57:07 -1764.252951 0.0342 MDMin: 18 11:57:08 -1764.253659 0.0327 MDMin: 19 11:57:08 -1764.254417 0.0327 MDMin: 20 11:57:09 -1764.255107 0.0389 MDMin: 21 11:57:10 -1764.255597 0.0323 MDMin: 22 11:57:10 -1764.255996 0.0221 MDMin: 23 11:57:11 -1764.256439 0.0208 MDMin: 24 11:57:11 -1764.256915 0.0236 MDMin: 25 11:57:12 -1764.257324 0.0317 MDMin: 26 11:57:13 -1764.257589 0.0190 MDMin: 27 11:57:13 -1764.257828 0.0153 MDMin: 28 11:57:14 -1764.258109 0.0140 MDMin: 29 11:57:15 -1764.258408 0.0201 MDMin: 30 11:57:16 -1764.258650 0.0219 MDMin: 31 11:57:16 -1764.258794 0.0130 MDMin: 32 11:57:17 -1764.258942 0.0094 MDMin: 33 11:57:18 -1764.259122 0.0108 MDMin: 34 11:57:19 -1764.259310 0.0146 MDMin: 35 11:57:19 -1764.259450 0.0200 MDMin: 36 11:57:20 -1764.259528 0.0073 MDMin: 37 11:57:20 -1764.259620 0.0079 MDMin: 38 11:57:21 -1764.259737 0.0070 MDMin: 39 11:57:22 -1764.259859 0.0138 MDMin: 40 11:57:22 -1764.259941 0.0151 MDMin: 41 11:57:23 -1764.259979 0.0060 MDMin: 42 11:57:23 -1764.260036 0.0051 MDMin: 43 11:57:24 -1764.260113 0.0055 MDMin: 44 11:57:25 -1764.260199 0.0071 MDMin: 45 11:57:25 -1764.260267 0.0182 MDMin: 46 11:57:26 -1764.260284 0.0042 MDMin: 47 11:57:26 -1764.260316 0.0039 MDMin: 48 11:57:27 -1764.260358 0.0038 MDMin: 49 11:57:28 -1764.260407 0.0031 MDMin: 50 11:57:28 -1764.260457 0.0077 MDMin: 51 11:57:29 -1764.260485 0.0161 MDMin: 52 11:57:30 -1764.260488 0.0094 MDMin: 53 11:57:30 -1764.260498 0.0045 MDMin: 54 11:57:31 -1764.260506 0.0025 MDMin: 55 11:57:32 -1764.260518 0.0026 MDMin: 56 11:57:33 -1764.260534 0.0022 MDMin: 57 11:57:33 -1764.260553 0.0030 MDMin: 58 11:57:34 -1764.260569 0.0077 MDMin: 59 11:57:35 -1764.260574 0.0028 MDMin: 60 11:57:35 -1764.260578 0.0018 MDMin: 61 11:57:36 -1764.260585 0.0019 MDMin: 62 11:57:37 -1764.260594 0.0018 MDMin: 63 11:57:37 -1764.260604 0.0027 MDMin: 64 11:57:38 -1764.260613 0.0061 MDMin: 65 11:57:38 -1764.260616 0.0023 MDMin: 66 11:57:39 -1764.260619 0.0025 MDMin: 67 11:57:39 -1764.260625 0.0026 MDMin: 68 11:57:40 -1764.260631 0.0029 MDMin: 69 11:57:41 -1764.260638 0.0040 MDMin: 70 11:57:42 -1764.260643 0.0041 MDMin: 71 11:57:42 -1764.260646 0.0035 MDMin: 72 11:57:43 -1764.260650 0.0037 MDMin: 73 11:57:44 -1764.260656 0.0040 MDMin: 74 11:57:45 -1764.260664 0.0044 MDMin: 75 11:57:46 -1764.260674 0.0048 MDMin: 76 11:57:46 -1764.260684 0.0065 MDMin: 77 11:57:47 -1764.260688 0.0055 MDMin: 78 11:57:47 -1764.260693 0.0057 MDMin: 79 11:57:48 -1764.260700 0.0060 MDMin: 80 11:57:48 -1764.260710 0.0064 MDMin: 81 11:57:49 -1764.260721 0.0068 MDMin: 82 11:57:49 -1764.260730 0.0090 MDMin: 83 11:57:50 -1764.260734 0.0073 MDMin: 84 11:57:51 -1764.260741 0.0076 MDMin: 85 11:57:51 -1764.260752 0.0079 MDMin: 86 11:57:52 -1764.260766 0.0086 MDMin: 87 11:57:53 -1764.260779 0.0194 MDMin: 88 11:57:53 -1764.260785 0.0088 MDMin: 89 11:57:54 -1764.260792 0.0090 MDMin: 90 11:57:54 -1764.260804 0.0093 MDMin: 91 11:57:55 -1764.260819 0.0096 MDMin: 92 11:57:56 -1764.260833 0.0169 MDMin: 93 11:57:56 -1764.260841 0.0100 MDMin: 94 11:57:57 -1764.260849 0.0101 MDMin: 95 11:57:58 -1764.260861 0.0102 MDMin: 96 11:57:59 -1764.260877 0.0104 MDMin: 97 11:57:59 -1764.260893 0.0154 MDMin: 98 11:58:00 -1764.260903 0.0107 MDMin: 99 11:58:01 -1764.260912 0.0107 MDMin: 100 11:58:01 -1764.260926 0.0108 MDMin: 101 11:58:02 -1764.260943 0.0109 MDMin: 102 11:58:02 -1764.260961 0.0147 MDMin: 103 11:58:03 -1764.260973 0.0110 MDMin: 104 11:58:03 -1764.260983 0.0110 MDMin: 105 11:58:04 -1764.260997 0.0110 MDMin: 106 11:58:05 -1764.261016 0.0109 MDMin: 107 11:58:06 -1764.261036 0.0143 MDMin: 108 11:58:07 -1764.261049 0.0119 MDMin: 109 11:58:07 -1764.261059 0.0108 MDMin: 110 11:58:08 -1764.261074 0.0107 MDMin: 111 11:58:08 -1764.261094 0.0106 MDMin: 112 11:58:09 -1764.261117 0.0138 MDMin: 113 11:58:09 -1764.261132 0.0138 MDMin: 114 11:58:09 -1764.261142 0.0102 MDMin: 115 11:58:10 -1764.261156 0.0100 MDMin: 116 11:58:11 -1764.261178 0.0098 MDMin: 117 11:58:11 -1764.261203 0.0119 MDMin: 118 11:58:12 -1764.261223 0.0182 MDMin: 119 11:58:12 -1764.261231 0.0092 MDMin: 120 11:58:13 -1764.261246 0.0090 MDMin: 121 11:58:14 -1764.261268 0.0088 MDMin: 122 11:58:14 -1764.261297 0.0084 MDMin: 123 11:58:15 -1764.261330 0.0155 MDMin: 124 11:58:16 -1764.261348 0.0220 MDMin: 125 11:58:16 -1764.261352 0.0094 MDMin: 126 11:58:17 -1764.261365 0.0075 MDMin: 127 11:58:17 -1764.261379 0.0073 MDMin: 128 11:58:17 -1764.261395 0.0086 MDMin: 129 11:58:17 -1764.261411 0.0103 MDMin: 130 11:58:18 -1764.261424 0.0090 MDMin: 131 11:58:18 -1764.261436 0.0069 MDMin: 132 11:58:18 -1764.261450 0.0071 MDMin: 133 11:58:18 -1764.261465 0.0089 MDMin: 134 11:58:19 -1764.261479 0.0104 MDMin: 135 11:58:19 -1764.261491 0.0086 MDMin: 136 11:58:20 -1764.261503 0.0068 MDMin: 137 11:58:20 -1764.261516 0.0072 MDMin: 138 11:58:20 -1764.261530 0.0092 MDMin: 139 11:58:21 -1764.261543 0.0103 MDMin: 140 11:58:22 -1764.261554 0.0083 MDMin: 141 11:58:22 -1764.261564 0.0068 MDMin: 142 11:58:23 -1764.261576 0.0075 MDMin: 143 11:58:23 -1764.261589 0.0095 MDMin: 144 11:58:23 -1764.261601 0.0103 MDMin: 145 11:58:24 -1764.261610 0.0080 MDMin: 146 11:58:24 -1764.261620 0.0069 MDMin: 147 11:58:25 -1764.261631 0.0078 MDMin: 148 11:58:25 -1764.261643 0.0098 MDMin: 149 11:58:26 -1764.261653 0.0102 MDMin: 150 11:58:27 -1764.261662 0.0078 MDMin: 151 11:58:27 -1764.261671 0.0070 MDMin: 152 11:58:28 -1764.261681 0.0081 MDMin: 153 11:58:29 -1764.261691 0.0101 MDMin: 154 11:58:29 -1764.261700 0.0100 MDMin: 155 11:58:30 -1764.261707 0.0076 MDMin: 156 11:58:31 -1764.261715 0.0071 MDMin: 157 11:58:31 -1764.261724 0.0084 MDMin: 158 11:58:32 -1764.261733 0.0104 MDMin: 159 11:58:33 -1764.261741 0.0098 MDMin: 160 11:58:33 -1764.261748 0.0075 MDMin: 161 11:58:33 -1764.261755 0.0072 MDMin: 162 11:58:34 -1764.261763 0.0087 MDMin: 163 11:58:34 -1764.261771 0.0106 MDMin: 164 11:58:35 -1764.261778 0.0096 MDMin: 165 11:58:36 -1764.261783 0.0074 MDMin: 166 11:58:36 -1764.261790 0.0073 MDMin: 167 11:58:37 -1764.261797 0.0090 MDMin: 168 11:58:37 -1764.261804 0.0107 MDMin: 169 11:58:37 -1764.261810 0.0093 MDMin: 170 11:58:38 -1764.261815 0.0073 MDMin: 171 11:58:38 -1764.261821 0.0075 MDMin: 172 11:58:39 -1764.261827 0.0093 MDMin: 173 11:58:39 -1764.261833 0.0108 MDMin: 174 11:58:40 -1764.261837 0.0090 MDMin: 175 11:58:40 -1764.261842 0.0073 MDMin: 176 11:58:41 -1764.261847 0.0077 MDMin: 177 11:58:41 -1764.261853 0.0096 MDMin: 178 11:58:42 -1764.261858 0.0107 MDMin: 179 11:58:42 -1764.261862 0.0087 MDMin: 180 11:58:42 -1764.261866 0.0072 MDMin: 181 11:58:43 -1764.261870 0.0079 MDMin: 182 11:58:43 -1764.261875 0.0099 MDMin: 183 11:58:43 -1764.261879 0.0106 MDMin: 184 11:58:44 -1764.261883 0.0084 MDMin: 185 11:58:44 -1764.261886 0.0072 MDMin: 186 11:58:44 -1764.261890 0.0081 MDMin: 187 11:58:45 -1764.261894 0.0101 MDMin: 188 11:58:45 -1764.261898 0.0104 MDMin: 189 11:58:45 -1764.261901 0.0081 MDMin: 190 11:58:46 -1764.261904 0.0072 MDMin: 191 11:58:47 -1764.261908 0.0083 MDMin: 192 11:58:47 -1764.261911 0.0103 MDMin: 193 11:58:48 -1764.261914 0.0101 MDMin: 194 11:58:48 -1764.261917 0.0078 MDMin: 195 11:58:49 -1764.261919 0.0072 MDMin: 196 11:58:49 -1764.261922 0.0085 MDMin: 197 11:58:50 -1764.261925 0.0104 MDMin: 198 11:58:50 -1764.261928 0.0098 MDMin: 199 11:58:50 -1764.261930 0.0075 MDMin: 200 11:58:51 -1764.261932 0.0072 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1764.260094 Iterations: 14 Function evaluations: 28 Formation Energy: 1.111779381807537 Migration Energy: 1.0881269283399888 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 11:58:53 -3051.936328 2.2382 MDMin: 1 11:58:53 -3052.284742 1.5076 MDMin: 2 11:58:54 -3052.653496 0.3890 MDMin: 3 11:58:54 -3052.753755 0.2585 MDMin: 4 11:58:55 -3052.777197 0.2794 MDMin: 5 11:58:55 -3052.786861 0.2583 MDMin: 6 11:58:56 -3052.793217 0.1624 MDMin: 7 11:58:56 -3052.797468 0.1375 MDMin: 8 11:58:57 -3052.800095 0.1052 MDMin: 9 11:58:57 -3052.802283 0.0808 MDMin: 10 11:58:57 -3052.804379 0.0823 MDMin: 11 11:58:58 -3052.806146 0.0903 MDMin: 12 11:58:59 -3052.807428 0.0652 MDMin: 13 11:58:59 -3052.808550 0.0501 MDMin: 14 11:59:00 -3052.809722 0.0521 MDMin: 15 11:59:00 -3052.810841 0.0504 MDMin: 16 11:59:01 -3052.811702 0.0520 MDMin: 17 11:59:01 -3052.812348 0.0332 MDMin: 18 11:59:02 -3052.813010 0.0317 MDMin: 19 11:59:02 -3052.813722 0.0319 MDMin: 20 11:59:03 -3052.814367 0.0378 MDMin: 21 11:59:03 -3052.814822 0.0310 MDMin: 22 11:59:04 -3052.815198 0.0212 MDMin: 23 11:59:04 -3052.815622 0.0200 MDMin: 24 11:59:04 -3052.816085 0.0228 MDMin: 25 11:59:04 -3052.816489 0.0314 MDMin: 26 11:59:05 -3052.816755 0.0186 MDMin: 27 11:59:06 -3052.816998 0.0147 MDMin: 28 11:59:06 -3052.817286 0.0136 MDMin: 29 11:59:06 -3052.817602 0.0200 MDMin: 30 11:59:06 -3052.817869 0.0226 MDMin: 31 11:59:07 -3052.818037 0.0148 MDMin: 32 11:59:07 -3052.818202 0.0094 MDMin: 33 11:59:08 -3052.818404 0.0109 MDMin: 34 11:59:08 -3052.818625 0.0147 MDMin: 35 11:59:08 -3052.818808 0.0217 MDMin: 36 11:59:09 -3052.818917 0.0094 MDMin: 37 11:59:09 -3052.819031 0.0081 MDMin: 38 11:59:09 -3052.819175 0.0075 MDMin: 39 11:59:10 -3052.819332 0.0139 MDMin: 40 11:59:10 -3052.819460 0.0167 MDMin: 41 11:59:11 -3052.819531 0.0080 MDMin: 42 11:59:11 -3052.819611 0.0051 MDMin: 43 11:59:11 -3052.819714 0.0069 MDMin: 44 11:59:12 -3052.819827 0.0105 MDMin: 45 11:59:12 -3052.819917 0.0160 MDMin: 46 11:59:13 -3052.819964 0.0051 MDMin: 47 11:59:13 -3052.820020 0.0051 MDMin: 48 11:59:14 -3052.820094 0.0047 MDMin: 49 11:59:14 -3052.820175 0.0096 MDMin: 50 11:59:15 -3052.820240 0.0131 MDMin: 51 11:59:15 -3052.820271 0.0044 MDMin: 52 11:59:16 -3052.820310 0.0033 MDMin: 53 11:59:16 -3052.820362 0.0041 MDMin: 54 11:59:16 -3052.820421 0.0071 MDMin: 55 11:59:17 -3052.820469 0.0126 MDMin: 56 11:59:17 -3052.820490 0.0028 MDMin: 57 11:59:17 -3052.820517 0.0034 MDMin: 58 11:59:18 -3052.820553 0.0026 MDMin: 59 11:59:18 -3052.820594 0.0060 MDMin: 60 11:59:18 -3052.820630 0.0102 MDMin: 61 11:59:19 -3052.820644 0.0032 MDMin: 62 11:59:19 -3052.820662 0.0023 MDMin: 63 11:59:19 -3052.820686 0.0028 MDMin: 64 11:59:20 -3052.820714 0.0042 MDMin: 65 11:59:20 -3052.820739 0.0086 MDMin: 66 11:59:21 -3052.820751 0.0037 MDMin: 67 11:59:21 -3052.820762 0.0024 MDMin: 68 11:59:22 -3052.820777 0.0019 MDMin: 69 11:59:22 -3052.820796 0.0031 MDMin: 70 11:59:22 -3052.820816 0.0058 MDMin: 71 11:59:23 -3052.820828 0.0061 MDMin: 72 11:59:23 -3052.820834 0.0020 MDMin: 73 11:59:24 -3052.820844 0.0021 MDMin: 74 11:59:24 -3052.820858 0.0022 MDMin: 75 11:59:24 -3052.820875 0.0025 MDMin: 76 11:59:25 -3052.820893 0.0060 MDMin: 77 11:59:25 -3052.820902 0.0073 MDMin: 78 11:59:26 -3052.820905 0.0030 MDMin: 79 11:59:26 -3052.820912 0.0031 MDMin: 80 11:59:26 -3052.820920 0.0033 MDMin: 81 11:59:27 -3052.820930 0.0035 MDMin: 82 11:59:27 -3052.820940 0.0050 MDMin: 83 11:59:27 -3052.820946 0.0039 MDMin: 84 11:59:28 -3052.820952 0.0041 MDMin: 85 11:59:28 -3052.820959 0.0043 MDMin: 86 11:59:29 -3052.820969 0.0046 MDMin: 87 11:59:29 -3052.820978 0.0055 MDMin: 88 11:59:30 -3052.820986 0.0055 MDMin: 89 11:59:30 -3052.820991 0.0053 MDMin: 90 11:59:30 -3052.820998 0.0055 MDMin: 91 11:59:31 -3052.821007 0.0058 MDMin: 92 11:59:31 -3052.821017 0.0092 MDMin: 93 11:59:31 -3052.821025 0.0102 MDMin: 94 11:59:32 -3052.821030 0.0065 MDMin: 95 11:59:32 -3052.821037 0.0067 MDMin: 96 11:59:33 -3052.821046 0.0070 MDMin: 97 11:59:33 -3052.821057 0.0118 MDMin: 98 11:59:33 -3052.821065 0.0118 MDMin: 99 11:59:33 -3052.821070 0.0076 MDMin: 100 11:59:34 -3052.821078 0.0078 MDMin: 101 11:59:34 -3052.821089 0.0081 MDMin: 102 11:59:34 -3052.821102 0.0122 MDMin: 103 11:59:35 -3052.821111 0.0130 MDMin: 104 11:59:35 -3052.821118 0.0088 MDMin: 105 11:59:35 -3052.821127 0.0089 MDMin: 106 11:59:36 -3052.821140 0.0092 MDMin: 107 11:59:36 -3052.821155 0.0124 MDMin: 108 11:59:36 -3052.821166 0.0148 MDMin: 109 11:59:36 -3052.821173 0.0097 MDMin: 110 11:59:37 -3052.821184 0.0098 MDMin: 111 11:59:37 -3052.821199 0.0100 MDMin: 112 11:59:37 -3052.821217 0.0120 MDMin: 113 11:59:38 -3052.821232 0.0175 MDMin: 114 11:59:38 -3052.821239 0.0104 MDMin: 115 11:59:39 -3052.821251 0.0104 MDMin: 116 11:59:39 -3052.821269 0.0105 MDMin: 117 11:59:39 -3052.821291 0.0106 MDMin: 118 11:59:39 -3052.821312 0.0207 MDMin: 119 11:59:40 -3052.821320 0.0106 MDMin: 120 11:59:40 -3052.821332 0.0106 MDMin: 121 11:59:41 -3052.821350 0.0106 MDMin: 122 11:59:41 -3052.821374 0.0105 MDMin: 123 11:59:41 -3052.821395 0.0193 MDMin: 124 11:59:42 -3052.821404 0.0104 MDMin: 125 11:59:42 -3052.821417 0.0103 MDMin: 126 11:59:43 -3052.821436 0.0102 MDMin: 127 11:59:43 -3052.821459 0.0105 MDMin: 128 11:59:43 -3052.821480 0.0178 MDMin: 129 11:59:44 -3052.821489 0.0097 MDMin: 130 11:59:44 -3052.821502 0.0096 MDMin: 131 11:59:44 -3052.821522 0.0094 MDMin: 132 11:59:45 -3052.821546 0.0109 MDMin: 133 11:59:45 -3052.821565 0.0171 MDMin: 134 11:59:45 -3052.821575 0.0088 MDMin: 135 11:59:46 -3052.821588 0.0087 MDMin: 136 11:59:46 -3052.821608 0.0084 MDMin: 137 11:59:46 -3052.821633 0.0108 MDMin: 138 11:59:47 -3052.821653 0.0178 MDMin: 139 11:59:47 -3052.821661 0.0078 MDMin: 140 11:59:47 -3052.821675 0.0076 MDMin: 141 11:59:48 -3052.821695 0.0073 MDMin: 142 11:59:48 -3052.821720 0.0097 MDMin: 143 11:59:48 -3052.821741 0.0193 MDMin: 144 11:59:48 -3052.821749 0.0066 MDMin: 145 11:59:49 -3052.821761 0.0064 MDMin: 146 11:59:49 -3052.821779 0.0062 MDMin: 147 11:59:49 -3052.821802 0.0095 MDMin: 148 11:59:50 -3052.821821 0.0183 MDMin: 149 11:59:50 -3052.821829 0.0055 MDMin: 150 11:59:50 -3052.821840 0.0053 MDMin: 151 11:59:51 -3052.821856 0.0051 MDMin: 152 11:59:51 -3052.821875 0.0099 MDMin: 153 11:59:51 -3052.821891 0.0169 MDMin: 154 11:59:52 -3052.821899 0.0050 MDMin: 155 11:59:52 -3052.821909 0.0049 MDMin: 156 11:59:52 -3052.821923 0.0051 MDMin: 157 11:59:52 -3052.821940 0.0104 MDMin: 158 11:59:52 -3052.821954 0.0160 MDMin: 159 11:59:53 -3052.821961 0.0048 MDMin: 160 11:59:53 -3052.821970 0.0046 MDMin: 161 11:59:53 -3052.821983 0.0055 MDMin: 162 11:59:54 -3052.821997 0.0109 MDMin: 163 11:59:54 -3052.822009 0.0157 MDMin: 164 11:59:54 -3052.822015 0.0045 MDMin: 165 11:59:55 -3052.822024 0.0043 MDMin: 166 11:59:55 -3052.822035 0.0056 MDMin: 167 11:59:55 -3052.822049 0.0114 MDMin: 168 11:59:55 -3052.822059 0.0160 MDMin: 169 11:59:55 -3052.822064 0.0040 MDMin: 170 11:59:56 -3052.822071 0.0040 MDMin: 171 11:59:56 -3052.822082 0.0054 MDMin: 172 11:59:56 -3052.822094 0.0115 MDMin: 173 11:59:57 -3052.822103 0.0170 MDMin: 174 11:59:57 -3052.822108 0.0037 MDMin: 175 11:59:57 -3052.822114 0.0036 MDMin: 176 11:59:57 -3052.822124 0.0048 MDMin: 177 11:59:58 -3052.822135 0.0109 MDMin: 178 11:59:58 -3052.822143 0.0188 MDMin: 179 11:59:59 -3052.822147 0.0033 MDMin: 180 11:59:59 -3052.822153 0.0032 MDMin: 181 11:59:59 -3052.822161 0.0043 MDMin: 182 12:00:00 -3052.822170 0.0102 MDMin: 183 12:00:00 -3052.822178 0.0196 MDMin: 184 12:00:00 -3052.822182 0.0040 MDMin: 185 12:00:00 -3052.822186 0.0030 MDMin: 186 12:00:00 -3052.822193 0.0047 MDMin: 187 12:00:01 -3052.822201 0.0103 MDMin: 188 12:00:01 -3052.822207 0.0184 MDMin: 189 12:00:01 -3052.822210 0.0048 MDMin: 190 12:00:01 -3052.822214 0.0035 MDMin: 191 12:00:01 -3052.822219 0.0052 MDMin: 192 12:00:02 -3052.822226 0.0107 MDMin: 193 12:00:02 -3052.822231 0.0173 MDMin: 194 12:00:02 -3052.822233 0.0051 MDMin: 195 12:00:02 -3052.822237 0.0037 MDMin: 196 12:00:02 -3052.822241 0.0056 MDMin: 197 12:00:02 -3052.822247 0.0112 MDMin: 198 12:00:03 -3052.822251 0.0167 MDMin: 199 12:00:03 -3052.822253 0.0048 MDMin: 200 12:00:03 -3052.822256 0.0037 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3052.819176 Iterations: 15 Function evaluations: 30 Formation Energy: 1.1115875808113742 Migration Energy: 1.0892367664855556 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 1.0898753960912018, 1.1122735292859716] [5, 1.0881269283399888, 1.111779381807537] [6, 1.0892367664855556, 1.1115875808113742] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.0898753960912018, 1.0881269283399888] Fitting Results: (array([1.08629247, 0.22930725]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.0881269283399888, 1.0892367664855556] Fitting Results: (array([ 1.09076127, -0.32929264]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.0898753960912018, 1.0881269283399888, 1.0892367664855556] Fitting Results: (array([1.0882579 , 0.08725645]), array([1.08236519e-06]), 2, array([1.73212763, 0.00796621])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.1122735292859716, 1.111779381807537] Fitting Results: (array([1.11126093, 0.06480623]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.111779381807537, 1.1115875808113742] Fitting Results: (array([1.11132412, 0.05690799]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.1122735292859716, 1.111779381807537, 1.1115875808113742] Fitting Results: (array([1.11128872, 0.06279772]), array([2.16387742e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [1.0907612694327629, 0.00250337201031936] Vacancy Formation Energy: [1.1113241179045574, 3.539605104729837e-05] 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" 1.0907612694327629 "source-unit" "eV" "source-std-uncert-value" 0.00250337201031936 } "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" [ "fcc" ] } "host-a" { "source-value" 3.613315641880036 "source-unit" "angstrom" } "host-b" { "source-value" 3.613315641880036 "source-unit" "angstrom" } "host-c" { "source-value" 3.613315641880036 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cu" ] } } { "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" 1.1113241179045574 "source-unit" "eV" "source-std-uncert-value" 3.539605104729837e-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" [ "fcc" ] } "host-a" { "source-value" 3.613315641880036 "source-unit" "angstrom" } "host-b" { "source-value" 3.613315641880036 "source-unit" "angstrom" } "host-c" { "source-value" 3.613315641880036 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" -14.160000000276908 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.613315641880036 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.613315641880036 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.613315641880036 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Cu" ] } } ]