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: Zn MEAM_LAMMPS_JangKimLee_2018_ZnMg__MO_474962707676_002 hcp [2.769999949634075, 4.523390976092391] Cell Size Min: 5 Cell Size Max: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Calculating Size 5 ... Step Time Energy fmax MDMin: 0 15:50:20 -269.749199 1.5731 MDMin: 1 15:50:21 -269.924147 1.1982 MDMin: 2 15:50:22 -270.175821 0.4340 MDMin: 3 15:50:23 -270.254696 0.1369 MDMin: 4 15:50:24 -270.268770 0.0814 MDMin: 5 15:50:24 -270.278846 0.0580 MDMin: 6 15:50:25 -270.286241 0.0400 MDMin: 7 15:50:26 -270.290500 0.0897 MDMin: 8 15:50:26 -270.291885 0.0949 MDMin: 9 15:50:28 -270.292394 0.0338 MDMin: 10 15:50:29 -270.293109 0.0183 MDMin: 11 15:50:30 -270.293943 0.0308 MDMin: 12 15:50:32 -270.294776 0.0647 MDMin: 13 15:50:34 -270.295348 0.1085 MDMin: 14 15:50:36 -270.295569 0.0277 MDMin: 15 15:50:38 -270.295859 0.0189 MDMin: 16 15:50:39 -270.296209 0.0241 MDMin: 17 15:50:41 -270.296569 0.0390 MDMin: 18 15:50:42 -270.296829 0.0460 MDMin: 19 15:50:43 -270.296949 0.0189 MDMin: 20 15:50:44 -270.297095 0.0178 MDMin: 21 15:50:45 -270.297272 0.0250 MDMin: 22 15:50:46 -270.297446 0.0448 MDMin: 23 15:50:48 -270.297551 0.0425 MDMin: 24 15:50:50 -270.297610 0.0073 MDMin: 25 15:50:51 -270.297698 0.0061 MDMin: 26 15:50:53 -270.297814 0.0083 MDMin: 27 15:50:55 -270.297948 0.0183 MDMin: 28 15:50:57 -270.298069 0.0431 MDMin: 29 15:50:59 -270.298114 0.0195 MDMin: 30 15:51:00 -270.298149 0.0039 MDMin: 31 15:51:02 -270.298202 0.0033 MDMin: 32 15:51:04 -270.298272 0.0049 MDMin: 33 15:51:06 -270.298355 0.0110 MDMin: 34 15:51:07 -270.298436 0.0307 MDMin: 35 15:51:08 -270.298474 0.0307 MDMin: 36 15:51:09 -270.298486 0.0111 MDMin: 37 15:51:11 -270.298513 0.0059 MDMin: 38 15:51:13 -270.298548 0.0065 MDMin: 39 15:51:15 -270.298590 0.0107 MDMin: 40 15:51:16 -270.298632 0.0202 MDMin: 41 15:51:18 -270.298658 0.0189 MDMin: 42 15:51:20 -270.298674 0.0036 MDMin: 43 15:51:22 -270.298695 0.0028 MDMin: 44 15:51:23 -270.298725 0.0040 MDMin: 45 15:51:24 -270.298759 0.0085 MDMin: 46 15:51:25 -270.298798 0.0196 MDMin: 47 15:51:25 -270.298818 0.0154 MDMin: 48 15:51:26 -270.298827 0.0028 MDMin: 49 15:51:27 -270.298844 0.0020 MDMin: 50 15:51:29 -270.298864 0.0027 MDMin: 51 15:51:31 -270.298890 0.0035 MDMin: 52 15:51:32 -270.298917 0.0051 MDMin: 53 15:51:33 -270.298942 0.0099 MDMin: 54 15:51:34 -270.298961 0.0082 MDMin: 55 15:51:36 -270.298969 0.0021 MDMin: 56 15:51:37 -270.298980 0.0023 MDMin: 57 15:51:38 -270.298993 0.0026 MDMin: 58 15:51:40 -270.299009 0.0051 MDMin: 59 15:51:41 -270.299021 0.0091 MDMin: 60 15:51:43 -270.299029 0.0044 MDMin: 61 15:51:44 -270.299035 0.0029 MDMin: 62 15:51:45 -270.299044 0.0030 MDMin: 63 15:51:46 -270.299053 0.0040 MDMin: 64 15:51:47 -270.299062 0.0056 MDMin: 65 15:51:48 -270.299070 0.0052 MDMin: 66 15:51:49 -270.299075 0.0031 MDMin: 67 15:51:50 -270.299082 0.0026 MDMin: 68 15:51:51 -270.299088 0.0029 MDMin: 69 15:51:52 -270.299096 0.0038 MDMin: 70 15:51:53 -270.299103 0.0044 MDMin: 71 15:51:54 -270.299109 0.0037 MDMin: 72 15:51:55 -270.299113 0.0033 MDMin: 73 15:51:57 -270.299120 0.0029 MDMin: 74 15:51:58 -270.299124 0.0033 MDMin: 75 15:52:00 -270.299131 0.0034 MDMin: 76 15:52:02 -270.299135 0.0036 MDMin: 77 15:52:04 -270.299141 0.0029 MDMin: 78 15:52:05 -270.299144 0.0024 MDMin: 79 15:52:06 -270.299149 0.0020 MDMin: 80 15:52:08 -270.299153 0.0023 MDMin: 81 15:52:09 -270.299159 0.0023 MDMin: 82 15:52:10 -270.299163 0.0024 MDMin: 83 15:52:12 -270.299168 0.0023 MDMin: 84 15:52:13 -270.299172 0.0022 MDMin: 85 15:52:15 -270.299175 0.0021 MDMin: 86 15:52:16 -270.299179 0.0022 MDMin: 87 15:52:17 -270.299182 0.0021 MDMin: 88 15:52:18 -270.299185 0.0017 MDMin: 89 15:52:19 -270.299187 0.0028 MDMin: 90 15:52:20 -270.299191 0.0020 MDMin: 91 15:52:21 -270.299193 0.0025 MDMin: 92 15:52:22 -270.299196 0.0019 MDMin: 93 15:52:24 -270.299198 0.0025 MDMin: 94 15:52:25 -270.299201 0.0019 MDMin: 95 15:52:26 -270.299203 0.0023 MDMin: 96 15:52:28 -270.299205 0.0020 MDMin: 97 15:52:29 -270.299207 0.0022 MDMin: 98 15:52:31 -270.299209 0.0020 MDMin: 99 15:52:32 -270.299211 0.0022 MDMin: 100 15:52:34 -270.299212 0.0021 MDMin: 101 15:52:36 -270.299214 0.0022 MDMin: 102 15:52:37 -270.299216 0.0021 MDMin: 103 15:52:39 -270.299218 0.0017 MDMin: 104 15:52:41 -270.299218 0.0028 MDMin: 105 15:52:42 -270.299221 0.0020 MDMin: 106 15:52:44 -270.299222 0.0027 MDMin: 107 15:52:45 -270.299225 0.0019 MDMin: 108 15:52:45 -270.299226 0.0027 MDMin: 109 15:52:46 -270.299229 0.0020 MDMin: 110 15:52:47 -270.299229 0.0025 MDMin: 111 15:52:48 -270.299231 0.0020 MDMin: 112 15:52:49 -270.299232 0.0016 MDMin: 113 15:52:50 -270.299231 0.0030 MDMin: 114 15:52:51 -270.299234 0.0023 MDMin: 115 15:52:52 -270.299235 0.0021 MDMin: 116 15:52:53 -270.299236 0.0020 MDMin: 117 15:52:54 -270.299237 0.0020 MDMin: 118 15:52:55 -270.299237 0.0020 MDMin: 119 15:52:57 -270.299238 0.0020 MDMin: 120 15:52:58 -270.299239 0.0018 MDMin: 121 15:52:59 -270.299238 0.0026 MDMin: 122 15:53:00 -270.299240 0.0021 MDMin: 123 15:53:01 -270.299240 0.0023 MDMin: 124 15:53:03 -270.299242 0.0019 MDMin: 125 15:53:04 -270.299242 0.0024 MDMin: 126 15:53:05 -270.299243 0.0018 MDMin: 127 15:53:06 -270.299243 0.0023 MDMin: 128 15:53:08 -270.299244 0.0018 MDMin: 129 15:53:09 -270.299244 0.0022 MDMin: 130 15:53:10 -270.299245 0.0019 MDMin: 131 15:53:12 -270.299245 0.0022 MDMin: 132 15:53:13 -270.299245 0.0019 MDMin: 133 15:53:14 -270.299246 0.0021 MDMin: 134 15:53:16 -270.299246 0.0019 MDMin: 135 15:53:17 -270.299246 0.0021 MDMin: 136 15:53:18 -270.299247 0.0019 MDMin: 137 15:53:20 -270.299247 0.0021 MDMin: 138 15:53:21 -270.299247 0.0019 MDMin: 139 15:53:22 -270.299248 0.0018 MDMin: 140 15:53:24 -270.299247 0.0025 MDMin: 141 15:53:25 -270.299248 0.0022 MDMin: 142 15:53:27 -270.299248 0.0021 MDMin: 143 15:53:28 -270.299249 0.0019 MDMin: 144 15:53:30 -270.299249 0.0023 MDMin: 145 15:53:32 -270.299250 0.0018 MDMin: 146 15:53:34 -270.299250 0.0022 MDMin: 147 15:53:35 -270.299250 0.0018 MDMin: 148 15:53:37 -270.299250 0.0022 MDMin: 149 15:53:38 -270.299251 0.0018 MDMin: 150 15:53:39 -270.299251 0.0021 MDMin: 151 15:53:40 -270.299251 0.0019 MDMin: 152 15:53:42 -270.299251 0.0021 MDMin: 153 15:53:43 -270.299251 0.0019 MDMin: 154 15:53:46 -270.299252 0.0017 MDMin: 155 15:53:47 -270.299251 0.0025 MDMin: 156 15:53:48 -270.299252 0.0022 MDMin: 157 15:53:49 -270.299252 0.0020 MDMin: 158 15:53:50 -270.299253 0.0019 MDMin: 159 15:53:52 -270.299253 0.0022 MDMin: 160 15:53:53 -270.299253 0.0020 MDMin: 161 15:53:54 -270.299253 0.0021 MDMin: 162 15:53:55 -270.299253 0.0019 MDMin: 163 15:53:57 -270.299254 0.0022 MDMin: 164 15:53:58 -270.299254 0.0018 MDMin: 165 15:53:59 -270.299254 0.0022 MDMin: 166 15:54:00 -270.299254 0.0018 MDMin: 167 15:54:02 -270.299254 0.0021 MDMin: 168 15:54:03 -270.299255 0.0018 MDMin: 169 15:54:05 -270.299255 0.0017 MDMin: 170 15:54:06 -270.299254 0.0025 MDMin: 171 15:54:07 -270.299255 0.0023 MDMin: 172 15:54:08 -270.299255 0.0019 MDMin: 173 15:54:09 -270.299255 0.0018 MDMin: 174 15:54:10 -270.299255 0.0022 MDMin: 175 15:54:11 -270.299256 0.0021 MDMin: 176 15:54:12 -270.299256 0.0020 MDMin: 177 15:54:13 -270.299256 0.0019 MDMin: 178 15:54:14 -270.299256 0.0022 MDMin: 179 15:54:15 -270.299256 0.0018 MDMin: 180 15:54:17 -270.299256 0.0022 MDMin: 181 15:54:18 -270.299257 0.0018 MDMin: 182 15:54:19 -270.299257 0.0021 MDMin: 183 15:54:21 -270.299257 0.0018 MDMin: 184 15:54:23 -270.299257 0.0017 MDMin: 185 15:54:24 -270.299256 0.0024 MDMin: 186 15:54:25 -270.299257 0.0023 MDMin: 187 15:54:26 -270.299257 0.0019 MDMin: 188 15:54:28 -270.299257 0.0018 MDMin: 189 15:54:28 -270.299257 0.0023 MDMin: 190 15:54:30 -270.299258 0.0021 MDMin: 191 15:54:31 -270.299258 0.0020 MDMin: 192 15:54:32 -270.299258 0.0019 MDMin: 193 15:54:33 -270.299258 0.0022 MDMin: 194 15:54:35 -270.299258 0.0021 MDMin: 195 15:54:35 -270.299258 0.0020 MDMin: 196 15:54:37 -270.299258 0.0019 MDMin: 197 15:54:37 -270.299259 0.0022 MDMin: 198 15:54:39 -270.299259 0.0018 MDMin: 199 15:54:40 -270.299259 0.0022 MDMin: 200 15:54:41 -270.299259 0.0018 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 270.293981 Iterations: 15 Function evaluations: 30 Formation Energy: 0.43721369844644187 Migration Energy: 0.6788058054678459 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 15:54:47 -468.127492 1.5763 MDMin: 1 15:54:48 -468.303118 1.2000 MDMin: 2 15:54:49 -468.555411 0.4339 MDMin: 3 15:54:50 -468.634412 0.1358 MDMin: 4 15:54:52 -468.648663 0.0817 MDMin: 5 15:54:53 -468.658998 0.0581 MDMin: 6 15:54:55 -468.666462 0.0395 MDMin: 7 15:54:55 -468.670679 0.0902 MDMin: 8 15:54:55 -468.672009 0.0835 MDMin: 9 15:54:56 -468.672554 0.0281 MDMin: 10 15:54:57 -468.673295 0.0226 MDMin: 11 15:54:59 -468.674174 0.0269 MDMin: 12 15:54:59 -468.675058 0.0589 MDMin: 13 15:55:01 -468.675638 0.1075 MDMin: 14 15:55:02 -468.675829 0.0249 MDMin: 15 15:55:03 -468.676150 0.0182 MDMin: 16 15:55:05 -468.676544 0.0250 MDMin: 17 15:55:06 -468.676956 0.0448 MDMin: 18 15:55:08 -468.677262 0.0640 MDMin: 19 15:55:10 -468.677393 0.0124 MDMin: 20 15:55:10 -468.677561 0.0091 MDMin: 21 15:55:11 -468.677771 0.0139 MDMin: 22 15:55:14 -468.677975 0.0340 MDMin: 23 15:55:16 -468.678164 0.0695 MDMin: 24 15:55:18 -468.678217 0.0085 MDMin: 25 15:55:20 -468.678307 0.0050 MDMin: 26 15:55:20 -468.678426 0.0055 MDMin: 27 15:55:22 -468.678567 0.0092 MDMin: 28 15:55:23 -468.678709 0.0283 MDMin: 29 15:55:25 -468.678791 0.0591 MDMin: 30 15:55:27 -468.678808 0.0243 MDMin: 31 15:55:28 -468.678853 0.0152 MDMin: 32 15:55:29 -468.678899 0.0134 MDMin: 33 15:55:31 -468.678949 0.0159 MDMin: 34 15:55:33 -468.678995 0.0191 MDMin: 35 15:55:34 -468.679033 0.0176 MDMin: 36 15:55:35 -468.679067 0.0113 MDMin: 37 15:55:37 -468.679101 0.0097 MDMin: 38 15:55:37 -468.679136 0.0110 MDMin: 39 15:55:38 -468.679176 0.0143 MDMin: 40 15:55:40 -468.679207 0.0156 MDMin: 41 15:55:42 -468.679233 0.0108 MDMin: 42 15:55:44 -468.679258 0.0081 MDMin: 43 15:55:46 -468.679284 0.0085 MDMin: 44 15:55:48 -468.679316 0.0113 MDMin: 45 15:55:49 -468.679342 0.0140 MDMin: 46 15:55:51 -468.679366 0.0117 MDMin: 47 15:55:53 -468.679383 0.0083 MDMin: 48 15:55:54 -468.679405 0.0075 MDMin: 49 15:55:55 -468.679426 0.0087 MDMin: 50 15:55:57 -468.679449 0.0109 MDMin: 51 15:55:59 -468.679469 0.0114 MDMin: 52 15:56:01 -468.679486 0.0086 MDMin: 53 15:56:03 -468.679501 0.0066 MDMin: 54 15:56:04 -468.679518 0.0065 MDMin: 55 15:56:07 -468.679536 0.0076 MDMin: 56 15:56:08 -468.679554 0.0085 MDMin: 57 15:56:10 -468.679570 0.0073 MDMin: 58 15:56:12 -468.679583 0.0053 MDMin: 59 15:56:14 -468.679596 0.0060 MDMin: 60 15:56:16 -468.679610 0.0075 MDMin: 61 15:56:16 -468.679623 0.0099 MDMin: 62 15:56:18 -468.679634 0.0100 MDMin: 63 15:56:21 -468.679643 0.0065 MDMin: 64 15:56:23 -468.679652 0.0048 MDMin: 65 15:56:25 -468.679663 0.0048 MDMin: 66 15:56:26 -468.679674 0.0061 MDMin: 67 15:56:27 -468.679685 0.0071 MDMin: 68 15:56:29 -468.679694 0.0061 MDMin: 69 15:56:30 -468.679703 0.0043 MDMin: 70 15:56:32 -468.679710 0.0044 MDMin: 71 15:56:33 -468.679719 0.0052 MDMin: 72 15:56:34 -468.679727 0.0061 MDMin: 73 15:56:35 -468.679735 0.0060 MDMin: 74 15:56:37 -468.679741 0.0048 MDMin: 75 15:56:39 -468.679748 0.0040 MDMin: 76 15:56:40 -468.679754 0.0040 MDMin: 77 15:56:41 -468.679762 0.0044 MDMin: 78 15:56:42 -468.679768 0.0046 MDMin: 79 15:56:44 -468.679775 0.0042 MDMin: 80 15:56:45 -468.679779 0.0043 MDMin: 81 15:56:46 -468.679786 0.0039 MDMin: 82 15:56:46 -468.679791 0.0040 MDMin: 83 15:56:47 -468.679797 0.0037 MDMin: 84 15:56:48 -468.679801 0.0038 MDMin: 85 15:56:49 -468.679807 0.0034 MDMin: 86 15:56:50 -468.679811 0.0036 MDMin: 87 15:56:52 -468.679817 0.0032 MDMin: 88 15:56:53 -468.679821 0.0035 MDMin: 89 15:56:54 -468.679827 0.0031 MDMin: 90 15:56:56 -468.679830 0.0025 MDMin: 91 15:56:57 -468.679835 0.0021 MDMin: 92 15:56:58 -468.679839 0.0023 MDMin: 93 15:57:00 -468.679844 0.0023 MDMin: 94 15:57:01 -468.679848 0.0024 MDMin: 95 15:57:02 -468.679852 0.0022 MDMin: 96 15:57:03 -468.679856 0.0022 MDMin: 97 15:57:04 -468.679860 0.0022 MDMin: 98 15:57:05 -468.679864 0.0022 MDMin: 99 15:57:06 -468.679867 0.0022 MDMin: 100 15:57:07 -468.679871 0.0022 MDMin: 101 15:57:09 -468.679874 0.0022 MDMin: 102 15:57:10 -468.679878 0.0017 MDMin: 103 15:57:12 -468.679880 0.0029 MDMin: 104 15:57:14 -468.679885 0.0025 MDMin: 105 15:57:15 -468.679887 0.0038 MDMin: 106 15:57:17 -468.679890 0.0026 MDMin: 107 15:57:19 -468.679892 0.0024 MDMin: 108 15:57:20 -468.679894 0.0020 MDMin: 109 15:57:22 -468.679896 0.0023 MDMin: 110 15:57:23 -468.679899 0.0021 MDMin: 111 15:57:24 -468.679901 0.0022 MDMin: 112 15:57:26 -468.679903 0.0021 MDMin: 113 15:57:28 -468.679906 0.0022 MDMin: 114 15:57:29 -468.679907 0.0021 MDMin: 115 15:57:31 -468.679910 0.0017 MDMin: 116 15:57:33 -468.679911 0.0029 MDMin: 117 15:57:34 -468.679915 0.0020 MDMin: 118 15:57:35 -468.679915 0.0026 MDMin: 119 15:57:36 -468.679918 0.0020 MDMin: 120 15:57:38 -468.679920 0.0025 MDMin: 121 15:57:39 -468.679922 0.0020 MDMin: 122 15:57:40 -468.679923 0.0023 MDMin: 123 15:57:42 -468.679924 0.0020 MDMin: 124 15:57:42 -468.679926 0.0017 MDMin: 125 15:57:44 -468.679926 0.0029 MDMin: 126 15:57:44 -468.679929 0.0020 MDMin: 127 15:57:45 -468.679930 0.0027 MDMin: 128 15:57:46 -468.679933 0.0019 MDMin: 129 15:57:47 -468.679934 0.0027 MDMin: 130 15:57:49 -468.679936 0.0018 MDMin: 131 15:57:50 -468.679936 0.0024 MDMin: 132 15:57:52 -468.679937 0.0019 MDMin: 133 15:57:53 -468.679938 0.0023 MDMin: 134 15:57:54 -468.679939 0.0020 MDMin: 135 15:57:55 -468.679940 0.0023 MDMin: 136 15:57:56 -468.679941 0.0020 MDMin: 137 15:57:57 -468.679942 0.0022 MDMin: 138 15:57:58 -468.679942 0.0020 MDMin: 139 15:57:59 -468.679943 0.0017 MDMin: 140 15:58:00 -468.679943 0.0028 MDMin: 141 15:58:01 -468.679945 0.0021 MDMin: 142 15:58:02 -468.679945 0.0026 MDMin: 143 15:58:02 -468.679947 0.0019 MDMin: 144 15:58:03 -468.679947 0.0027 MDMin: 145 15:58:03 -468.679949 0.0019 MDMin: 146 15:58:05 -468.679950 0.0023 MDMin: 147 15:58:06 -468.679950 0.0019 MDMin: 148 15:58:07 -468.679951 0.0023 MDMin: 149 15:58:08 -468.679951 0.0019 MDMin: 150 15:58:09 -468.679952 0.0022 MDMin: 151 15:58:09 -468.679952 0.0020 MDMin: 152 15:58:10 -468.679953 0.0017 MDMin: 153 15:58:11 -468.679952 0.0027 MDMin: 154 15:58:12 -468.679953 0.0021 MDMin: 155 15:58:13 -468.679953 0.0024 MDMin: 156 15:58:14 -468.679955 0.0019 MDMin: 157 15:58:15 -468.679955 0.0025 MDMin: 158 15:58:16 -468.679956 0.0018 MDMin: 159 15:58:17 -468.679956 0.0023 MDMin: 160 15:58:18 -468.679956 0.0019 MDMin: 161 15:58:20 -468.679957 0.0023 MDMin: 162 15:58:21 -468.679957 0.0019 MDMin: 163 15:58:22 -468.679957 0.0022 MDMin: 164 15:58:24 -468.679957 0.0019 MDMin: 165 15:58:25 -468.679958 0.0017 MDMin: 166 15:58:27 -468.679957 0.0026 MDMin: 167 15:58:28 -468.679958 0.0022 MDMin: 168 15:58:29 -468.679958 0.0022 MDMin: 169 15:58:30 -468.679959 0.0019 MDMin: 170 15:58:31 -468.679959 0.0024 MDMin: 171 15:58:32 -468.679960 0.0018 MDMin: 172 15:58:34 -468.679960 0.0023 MDMin: 173 15:58:35 -468.679960 0.0018 MDMin: 174 15:58:36 -468.679960 0.0022 MDMin: 175 15:58:37 -468.679960 0.0019 MDMin: 176 15:58:38 -468.679961 0.0022 MDMin: 177 15:58:39 -468.679961 0.0019 MDMin: 178 15:58:41 -468.679961 0.0017 MDMin: 179 15:58:42 -468.679960 0.0026 MDMin: 180 15:58:43 -468.679961 0.0022 MDMin: 181 15:58:44 -468.679961 0.0021 MDMin: 182 15:58:45 -468.679962 0.0019 MDMin: 183 15:58:46 -468.679962 0.0024 MDMin: 184 15:58:47 -468.679962 0.0018 MDMin: 185 15:58:48 -468.679962 0.0023 MDMin: 186 15:58:49 -468.679962 0.0018 MDMin: 187 15:58:49 -468.679962 0.0022 MDMin: 188 15:58:50 -468.679963 0.0019 MDMin: 189 15:58:51 -468.679963 0.0022 MDMin: 190 15:58:52 -468.679963 0.0019 MDMin: 191 15:58:52 -468.679963 0.0017 MDMin: 192 15:58:53 -468.679962 0.0026 MDMin: 193 15:58:54 -468.679963 0.0023 MDMin: 194 15:58:55 -468.679963 0.0021 MDMin: 195 15:58:56 -468.679963 0.0019 MDMin: 196 15:58:56 -468.679963 0.0023 MDMin: 197 15:58:57 -468.679964 0.0018 MDMin: 198 15:58:58 -468.679964 0.0023 MDMin: 199 15:58:59 -468.679964 0.0018 MDMin: 200 15:59:00 -468.679964 0.0022 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 468.674716 Iterations: 15 Function evaluations: 30 Formation Energy: 0.4369619018938806 Migration Energy: 0.6783226812697194 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 15:59:06 -744.987153 1.5766 MDMin: 1 15:59:07 -745.162863 1.2001 MDMin: 2 15:59:09 -745.415184 0.4337 MDMin: 3 15:59:10 -745.494242 0.1357 MDMin: 4 15:59:11 -745.508554 0.0817 MDMin: 5 15:59:13 -745.519004 0.0582 MDMin: 6 15:59:13 -745.526579 0.0395 MDMin: 7 15:59:14 -745.530831 0.0917 MDMin: 8 15:59:15 -745.532124 0.0810 MDMin: 9 15:59:16 -745.532663 0.0276 MDMin: 10 15:59:16 -745.533396 0.0227 MDMin: 11 15:59:17 -745.534268 0.0268 MDMin: 12 15:59:18 -745.535148 0.0586 MDMin: 13 15:59:19 -745.535730 0.1032 MDMin: 14 15:59:21 -745.535923 0.0249 MDMin: 15 15:59:22 -745.536248 0.0178 MDMin: 16 15:59:23 -745.536650 0.0251 MDMin: 17 15:59:24 -745.537075 0.0458 MDMin: 18 15:59:26 -745.537394 0.0678 MDMin: 19 15:59:27 -745.537531 0.0130 MDMin: 20 15:59:28 -745.537704 0.0090 MDMin: 21 15:59:28 -745.537903 0.0104 MDMin: 22 15:59:29 -745.538166 0.0259 MDMin: 23 15:59:29 -745.538400 0.0665 MDMin: 24 15:59:30 -745.538486 0.0363 MDMin: 25 15:59:31 -745.538540 0.0050 MDMin: 26 15:59:31 -745.538632 0.0047 MDMin: 27 15:59:32 -745.538750 0.0063 MDMin: 28 15:59:33 -745.538882 0.0057 MDMin: 29 15:59:34 -745.539046 0.0129 MDMin: 30 15:59:34 -745.539184 0.0383 MDMin: 31 15:59:35 -745.539226 0.0237 MDMin: 32 15:59:36 -745.539255 0.0051 MDMin: 33 15:59:37 -745.539301 0.0042 MDMin: 34 15:59:38 -745.539355 0.0059 MDMin: 35 15:59:39 -745.539420 0.0125 MDMin: 36 15:59:40 -745.539488 0.0279 MDMin: 37 15:59:41 -745.539519 0.0198 MDMin: 38 15:59:42 -745.539537 0.0026 MDMin: 39 15:59:42 -745.539565 0.0038 MDMin: 40 15:59:43 -745.539601 0.0029 MDMin: 41 15:59:44 -745.539649 0.0039 MDMin: 42 15:59:45 -745.539693 0.0059 MDMin: 43 15:59:46 -745.539741 0.0172 MDMin: 44 15:59:47 -745.539765 0.0123 MDMin: 45 15:59:47 -745.539775 0.0018 MDMin: 46 15:59:48 -745.539790 0.0036 MDMin: 47 15:59:49 -745.539815 0.0025 MDMin: 48 15:59:50 -745.539841 0.0035 MDMin: 49 15:59:51 -745.539871 0.0058 MDMin: 50 15:59:51 -745.539899 0.0147 MDMin: 51 15:59:52 -745.539913 0.0074 MDMin: 52 15:59:52 -745.539922 0.0028 MDMin: 53 15:59:53 -745.539933 0.0027 MDMin: 54 15:59:54 -745.539949 0.0037 MDMin: 55 15:59:54 -745.539965 0.0066 MDMin: 56 15:59:55 -745.539982 0.0095 MDMin: 57 15:59:56 -745.539991 0.0057 MDMin: 58 15:59:57 -745.540000 0.0030 MDMin: 59 15:59:57 -745.540009 0.0027 MDMin: 60 15:59:58 -745.540022 0.0034 MDMin: 61 15:59:59 -745.540035 0.0050 MDMin: 62 16:00:00 -745.540048 0.0083 MDMin: 63 16:00:01 -745.540056 0.0068 MDMin: 64 16:00:01 -745.540063 0.0043 MDMin: 65 16:00:02 -745.540070 0.0039 MDMin: 66 16:00:03 -745.540079 0.0047 MDMin: 67 16:00:04 -745.540087 0.0061 MDMin: 68 16:00:05 -745.540096 0.0061 MDMin: 69 16:00:05 -745.540101 0.0052 MDMin: 70 16:00:06 -745.540108 0.0039 MDMin: 71 16:00:07 -745.540114 0.0041 MDMin: 72 16:00:08 -745.540122 0.0045 MDMin: 73 16:00:09 -745.540128 0.0054 MDMin: 74 16:00:10 -745.540135 0.0046 MDMin: 75 16:00:10 -745.540140 0.0039 MDMin: 76 16:00:11 -745.540147 0.0033 MDMin: 77 16:00:12 -745.540151 0.0038 MDMin: 78 16:00:12 -745.540159 0.0040 MDMin: 79 16:00:13 -745.540163 0.0045 MDMin: 80 16:00:14 -745.540170 0.0035 MDMin: 81 16:00:15 -745.540174 0.0033 MDMin: 82 16:00:16 -745.540180 0.0029 MDMin: 83 16:00:17 -745.540185 0.0028 MDMin: 84 16:00:17 -745.540191 0.0027 MDMin: 85 16:00:18 -745.540196 0.0027 MDMin: 86 16:00:19 -745.540201 0.0027 MDMin: 87 16:00:19 -745.540206 0.0026 MDMin: 88 16:00:20 -745.540210 0.0025 MDMin: 89 16:00:21 -745.540215 0.0024 MDMin: 90 16:00:22 -745.540219 0.0023 MDMin: 91 16:00:22 -745.540225 0.0023 MDMin: 92 16:00:23 -745.540227 0.0029 MDMin: 93 16:00:24 -745.540233 0.0031 MDMin: 94 16:00:24 -745.540236 0.0034 MDMin: 95 16:00:25 -745.540241 0.0023 MDMin: 96 16:00:26 -745.540243 0.0025 MDMin: 97 16:00:26 -745.540248 0.0025 MDMin: 98 16:00:27 -745.540251 0.0027 MDMin: 99 16:00:28 -745.540255 0.0028 MDMin: 100 16:00:28 -745.540258 0.0026 MDMin: 101 16:00:29 -745.540261 0.0023 MDMin: 102 16:00:29 -745.540264 0.0022 MDMin: 103 16:00:30 -745.540267 0.0021 MDMin: 104 16:00:31 -745.540270 0.0022 MDMin: 105 16:00:31 -745.540272 0.0022 MDMin: 106 16:00:32 -745.540276 0.0022 MDMin: 107 16:00:32 -745.540278 0.0022 MDMin: 108 16:00:33 -745.540281 0.0018 MDMin: 109 16:00:33 -745.540283 0.0029 MDMin: 110 16:00:34 -745.540287 0.0023 MDMin: 111 16:00:34 -745.540289 0.0029 MDMin: 112 16:00:35 -745.540292 0.0020 MDMin: 113 16:00:35 -745.540294 0.0025 MDMin: 114 16:00:36 -745.540296 0.0020 MDMin: 115 16:00:37 -745.540298 0.0023 MDMin: 116 16:00:37 -745.540301 0.0021 MDMin: 117 16:00:38 -745.540303 0.0023 MDMin: 118 16:00:39 -745.540305 0.0021 MDMin: 119 16:00:39 -745.540308 0.0017 MDMin: 120 16:00:40 -745.540308 0.0029 MDMin: 121 16:00:40 -745.540312 0.0025 MDMin: 122 16:00:41 -745.540313 0.0034 MDMin: 123 16:00:42 -745.540315 0.0020 MDMin: 124 16:00:42 -745.540316 0.0024 MDMin: 125 16:00:43 -745.540318 0.0021 MDMin: 126 16:00:44 -745.540320 0.0023 MDMin: 127 16:00:44 -745.540321 0.0021 MDMin: 128 16:00:45 -745.540323 0.0017 MDMin: 129 16:00:45 -745.540323 0.0029 MDMin: 130 16:00:46 -745.540327 0.0020 MDMin: 131 16:00:47 -745.540327 0.0028 MDMin: 132 16:00:47 -745.540330 0.0019 MDMin: 133 16:00:48 -745.540331 0.0028 MDMin: 134 16:00:48 -745.540334 0.0019 MDMin: 135 16:00:49 -745.540334 0.0024 MDMin: 136 16:00:49 -745.540336 0.0020 MDMin: 137 16:00:49 -745.540337 0.0023 MDMin: 138 16:00:50 -745.540338 0.0020 MDMin: 139 16:00:50 -745.540339 0.0023 MDMin: 140 16:00:51 -745.540339 0.0021 MDMin: 141 16:00:51 -745.540341 0.0017 MDMin: 142 16:00:52 -745.540340 0.0029 MDMin: 143 16:00:52 -745.540343 0.0021 MDMin: 144 16:00:53 -745.540343 0.0027 MDMin: 145 16:00:53 -745.540345 0.0019 MDMin: 146 16:00:53 -745.540346 0.0028 MDMin: 147 16:00:54 -745.540348 0.0019 MDMin: 148 16:00:54 -745.540348 0.0024 MDMin: 149 16:00:55 -745.540349 0.0020 MDMin: 150 16:00:55 -745.540350 0.0023 MDMin: 151 16:00:56 -745.540350 0.0020 MDMin: 152 16:00:56 -745.540351 0.0017 MDMin: 153 16:00:57 -745.540350 0.0028 MDMin: 154 16:00:57 -745.540352 0.0021 MDMin: 155 16:00:58 -745.540352 0.0025 MDMin: 156 16:00:58 -745.540354 0.0019 MDMin: 157 16:00:59 -745.540354 0.0027 MDMin: 158 16:00:59 -745.540356 0.0019 MDMin: 159 16:01:00 -745.540356 0.0024 MDMin: 160 16:01:00 -745.540356 0.0019 MDMin: 161 16:01:01 -745.540357 0.0023 MDMin: 162 16:01:01 -745.540357 0.0020 MDMin: 163 16:01:01 -745.540358 0.0022 MDMin: 164 16:01:02 -745.540358 0.0020 MDMin: 165 16:01:02 -745.540358 0.0018 MDMin: 166 16:01:02 -745.540357 0.0027 MDMin: 167 16:01:03 -745.540359 0.0021 MDMin: 168 16:01:03 -745.540359 0.0024 MDMin: 169 16:01:04 -745.540360 0.0019 MDMin: 170 16:01:04 -745.540360 0.0026 MDMin: 171 16:01:04 -745.540361 0.0018 MDMin: 172 16:01:05 -745.540361 0.0024 MDMin: 173 16:01:05 -745.540361 0.0019 MDMin: 174 16:01:06 -745.540362 0.0023 MDMin: 175 16:01:06 -745.540362 0.0019 MDMin: 176 16:01:06 -745.540362 0.0017 MDMin: 177 16:01:07 -745.540361 0.0027 MDMin: 178 16:01:07 -745.540362 0.0022 MDMin: 179 16:01:08 -745.540362 0.0023 MDMin: 180 16:01:08 -745.540363 0.0019 MDMin: 181 16:01:08 -745.540363 0.0025 MDMin: 182 16:01:09 -745.540364 0.0018 MDMin: 183 16:01:09 -745.540364 0.0024 MDMin: 184 16:01:09 -745.540364 0.0019 MDMin: 185 16:01:10 -745.540364 0.0023 MDMin: 186 16:01:10 -745.540364 0.0019 MDMin: 187 16:01:10 -745.540364 0.0022 MDMin: 188 16:01:11 -745.540364 0.0019 MDMin: 189 16:01:11 -745.540365 0.0017 MDMin: 190 16:01:11 -745.540364 0.0027 MDMin: 191 16:01:12 -745.540365 0.0022 MDMin: 192 16:01:12 -745.540365 0.0022 MDMin: 193 16:01:13 -745.540365 0.0019 MDMin: 194 16:01:13 -745.540365 0.0024 MDMin: 195 16:01:14 -745.540366 0.0018 MDMin: 196 16:01:14 -745.540366 0.0023 MDMin: 197 16:01:14 -745.540366 0.0018 MDMin: 198 16:01:15 -745.540366 0.0023 MDMin: 199 16:01:15 -745.540366 0.0019 MDMin: 200 16:01:16 -745.540366 0.0022 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 745.535128 Iterations: 15 Function evaluations: 30 Formation Energy: 0.43686398784609537 Migration Energy: 0.6780081816374377 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.6788058054678459, 0.43721369844644187] [6, 0.6783226812697194, 0.4369619018938806] [7, 0.6780081816374377, 0.43686398784609537] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.6788058054678459, 0.6783226812697194] Fitting Results: (array([0.67765905, 0.14334454]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.6783226812697194, 0.6780081816374377] Fitting Results: (array([0.67747328, 0.18346968]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.6788058054678459, 0.6783226812697194, 0.6780081816374377] Fitting Results: (array([0.67757577, 0.15499142]), array([1.3384733e-09]), 2, array([1.73207406, 0.00365829])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.43721369844644187, 0.4369619018938806] Fitting Results: (array([0.43661603, 0.07470887]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.4369619018938806, 0.43686398784609537] Fitting Results: (array([0.43669746, 0.05712013]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.43721369844644187, 0.4369619018938806, 0.43686398784609537] Fitting Results: (array([0.43665253, 0.06960349]), array([2.57185378e-10]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.677473284625053, 0.00010248672814283655] Vacancy Formation Energy: [0.4366974568671851, 4.492477491696567e-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" 0.677473284625053 "source-unit" "eV" "source-std-uncert-value" 0.00010248672814283655 } "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" [ "hcp" ] } "host-a" { "source-value" 2.769999949634075 "source-unit" "angstrom" } "host-b" { "source-value" 2.769999949634075 "source-unit" "angstrom" } "host-c" { "source-value" 4.523390976092391 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Zn" ] } } { "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" 0.4366974568671851 "source-unit" "eV" "source-std-uncert-value" 4.492477491696567e-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" [ "hcp" ] } "host-a" { "source-value" 2.769999949634075 "source-unit" "angstrom" } "host-b" { "source-value" 2.769999949634075 "source-unit" "angstrom" } "host-c" { "source-value" 4.523390976092391 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Zn" ] } "reservoir-cohesive-potential-energy" { "source-value" -2.1800000016555474 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.769999949634075 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.769999949634075 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.523390976092391 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Zn" ] } } ]