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_DickelBaskesAslam_2018_MgAlZn__MO_093637366498_002 hcp [2.7849999720929186, 4.547885910195362] 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 15:49:55 -326.085692 3.2959 MDMin: 1 15:49:56 -326.844665 1.9953 MDMin: 2 15:49:57 -327.454868 0.6814 MDMin: 3 15:49:57 -327.625856 0.5098 MDMin: 4 15:49:57 -327.738636 0.4789 MDMin: 5 15:49:58 -327.796135 0.9576 MDMin: 6 15:49:58 -327.834248 0.2199 MDMin: 7 15:49:59 -327.858877 0.1952 MDMin: 8 15:50:00 -327.886217 0.3459 MDMin: 9 15:50:01 -327.895002 0.8609 MDMin: 10 15:50:02 -327.909822 0.1691 MDMin: 11 15:50:02 -327.918041 0.3036 MDMin: 12 15:50:03 -327.923775 0.2998 MDMin: 13 15:50:04 -327.927945 0.0870 MDMin: 14 15:50:05 -327.932159 0.1194 MDMin: 15 15:50:06 -327.936668 0.2535 MDMin: 16 15:50:06 -327.939556 0.2972 MDMin: 17 15:50:07 -327.940821 0.0586 MDMin: 18 15:50:07 -327.943257 0.0561 MDMin: 19 15:50:07 -327.946418 0.0503 MDMin: 20 15:50:07 -327.949589 0.1492 MDMin: 21 15:50:08 -327.950800 0.2247 MDMin: 22 15:50:08 -327.951456 0.0746 MDMin: 23 15:50:08 -327.952253 0.1114 MDMin: 24 15:50:08 -327.952862 0.0366 MDMin: 25 15:50:08 -327.953453 0.0336 MDMin: 26 15:50:08 -327.954146 0.0582 MDMin: 27 15:50:09 -327.954776 0.0963 MDMin: 28 15:50:09 -327.955064 0.0282 MDMin: 29 15:50:09 -327.955380 0.0271 MDMin: 30 15:50:09 -327.955796 0.0401 MDMin: 31 15:50:09 -327.956195 0.0720 MDMin: 32 15:50:10 -327.956382 0.0259 MDMin: 33 15:50:10 -327.956541 0.0227 MDMin: 34 15:50:11 -327.956766 0.0294 MDMin: 35 15:50:11 -327.957012 0.0589 MDMin: 36 15:50:12 -327.957142 0.0404 MDMin: 37 15:50:12 -327.957228 0.0192 MDMin: 38 15:50:13 -327.957334 0.0190 MDMin: 39 15:50:13 -327.957510 0.0398 MDMin: 40 15:50:14 -327.957605 0.0649 MDMin: 41 15:50:15 -327.957662 0.0164 MDMin: 42 15:50:16 -327.957736 0.0165 MDMin: 43 15:50:16 -327.957832 0.0159 MDMin: 44 15:50:17 -327.957940 0.0361 MDMin: 45 15:50:18 -327.958008 0.0309 MDMin: 46 15:50:19 -327.958039 0.0128 MDMin: 47 15:50:19 -327.958057 0.0138 MDMin: 48 15:50:20 -327.958107 0.0211 MDMin: 49 15:50:20 -327.958142 0.0194 MDMin: 50 15:50:21 -327.958162 0.0120 MDMin: 51 15:50:21 -327.958183 0.0123 MDMin: 52 15:50:22 -327.958202 0.0179 MDMin: 53 15:50:23 -327.958238 0.0237 MDMin: 54 15:50:23 -327.958241 0.0117 MDMin: 55 15:50:24 -327.958257 0.0106 MDMin: 56 15:50:25 -327.958269 0.0137 MDMin: 57 15:50:26 -327.958283 0.0192 MDMin: 58 15:50:26 -327.958301 0.0123 MDMin: 59 15:50:27 -327.958299 0.0106 MDMin: 60 15:50:28 -327.958312 0.0111 MDMin: 61 15:50:29 -327.958320 0.0129 MDMin: 62 15:50:29 -327.958324 0.0111 MDMin: 63 15:50:30 -327.958335 0.0095 MDMin: 64 15:50:30 -327.958330 0.0091 MDMin: 65 15:50:31 -327.958346 0.0095 MDMin: 66 15:50:32 -327.958338 0.0123 MDMin: 67 15:50:33 -327.958353 0.0081 MDMin: 68 15:50:34 -327.958346 0.0091 MDMin: 69 15:50:35 -327.958352 0.0081 MDMin: 70 15:50:35 -327.958354 0.0087 MDMin: 71 15:50:36 -327.958354 0.0078 MDMin: 72 15:50:37 -327.958361 0.0082 MDMin: 73 15:50:38 -327.958353 0.0078 MDMin: 74 15:50:39 -327.958362 0.0070 MDMin: 75 15:50:39 -327.958351 0.0086 MDMin: 76 15:50:40 -327.958362 0.0077 MDMin: 77 15:50:41 -327.958352 0.0074 MDMin: 78 15:50:41 -327.958358 0.0067 MDMin: 79 15:50:42 -327.958352 0.0080 MDMin: 80 15:50:43 -327.958356 0.0067 MDMin: 81 15:50:43 -327.958355 0.0075 MDMin: 82 15:50:44 -327.958350 0.0067 MDMin: 83 15:50:45 -327.958354 0.0073 MDMin: 84 15:50:46 -327.958345 0.0066 MDMin: 85 15:50:47 -327.958350 0.0060 MDMin: 86 15:50:47 -327.958339 0.0076 MDMin: 87 15:50:48 -327.958346 0.0060 MDMin: 88 15:50:49 -327.958340 0.0071 MDMin: 89 15:50:50 -327.958339 0.0061 MDMin: 90 15:50:51 -327.958337 0.0069 MDMin: 91 15:50:52 -327.958333 0.0060 MDMin: 92 15:50:53 -327.958335 0.0066 MDMin: 93 15:50:54 -327.958327 0.0059 MDMin: 94 15:50:54 -327.958330 0.0054 MDMin: 95 15:50:55 -327.958317 0.0071 MDMin: 96 15:50:55 -327.958324 0.0055 MDMin: 97 15:50:56 -327.958317 0.0065 MDMin: 98 15:50:56 -327.958317 0.0055 MDMin: 99 15:50:57 -327.958313 0.0063 MDMin: 100 15:50:57 -327.958310 0.0055 MDMin: 101 15:50:58 -327.958310 0.0061 MDMin: 102 15:50:58 -327.958304 0.0054 MDMin: 103 15:50:59 -327.958306 0.0050 MDMin: 104 15:51:00 -327.958291 0.0066 MDMin: 105 15:51:00 -327.958298 0.0057 MDMin: 106 15:51:01 -327.958280 0.0057 MDMin: 107 15:51:01 -327.958283 0.0052 MDMin: 108 15:51:02 -327.958286 0.0059 MDMin: 109 15:51:02 -327.958279 0.0050 MDMin: 110 15:51:03 -327.958281 0.0046 MDMin: 111 15:51:04 -327.958268 0.0062 MDMin: 112 15:51:04 -327.958274 0.0047 MDMin: 113 15:51:05 -327.958266 0.0058 MDMin: 114 15:51:06 -327.958267 0.0047 MDMin: 115 15:51:07 -327.958263 0.0057 MDMin: 116 15:51:08 -327.958261 0.0048 MDMin: 117 15:51:09 -327.958259 0.0055 MDMin: 118 15:51:10 -327.958254 0.0048 MDMin: 119 15:51:10 -327.958255 0.0054 MDMin: 120 15:51:11 -327.958248 0.0048 MDMin: 121 15:51:12 -327.958249 0.0044 MDMin: 122 15:51:13 -327.958237 0.0059 MDMin: 123 15:51:13 -327.958242 0.0051 MDMin: 124 15:51:14 -327.958225 0.0052 MDMin: 125 15:51:15 -327.958228 0.0046 MDMin: 126 15:51:16 -327.958225 0.0056 MDMin: 127 15:51:16 -327.958223 0.0044 MDMin: 128 15:51:17 -327.958222 0.0053 MDMin: 129 15:51:18 -327.958216 0.0045 MDMin: 130 15:51:18 -327.958218 0.0041 MDMin: 131 15:51:19 -327.958204 0.0057 MDMin: 132 15:51:20 -327.958209 0.0050 MDMin: 133 15:51:21 -327.958195 0.0049 MDMin: 134 15:51:22 -327.958197 0.0044 MDMin: 135 15:51:23 -327.958195 0.0052 MDMin: 136 15:51:25 -327.958193 0.0042 MDMin: 137 15:51:25 -327.958192 0.0050 MDMin: 138 15:51:26 -327.958187 0.0043 MDMin: 139 15:51:26 -327.958188 0.0039 MDMin: 140 15:51:27 -327.958175 0.0055 MDMin: 141 15:51:28 -327.958179 0.0048 MDMin: 142 15:51:29 -327.958167 0.0047 MDMin: 143 15:51:30 -327.958169 0.0042 MDMin: 144 15:51:30 -327.958165 0.0051 MDMin: 145 15:51:31 -327.958164 0.0040 MDMin: 146 15:51:31 -327.958162 0.0049 MDMin: 147 15:51:32 -327.958158 0.0041 MDMin: 148 15:51:33 -327.958159 0.0048 MDMin: 149 15:51:33 -327.958153 0.0042 MDMin: 150 15:51:34 -327.958154 0.0038 MDMin: 151 15:51:35 -327.958142 0.0053 MDMin: 152 15:51:35 -327.958146 0.0046 MDMin: 153 15:51:36 -327.958133 0.0046 MDMin: 154 15:51:36 -327.958135 0.0040 MDMin: 155 15:51:37 -327.958131 0.0050 MDMin: 156 15:51:38 -327.958130 0.0039 MDMin: 157 15:51:38 -327.958128 0.0047 MDMin: 158 15:51:39 -327.958125 0.0040 MDMin: 159 15:51:39 -327.958124 0.0046 MDMin: 160 15:51:40 -327.958119 0.0040 MDMin: 161 15:51:41 -327.958120 0.0036 MDMin: 162 15:51:42 -327.958108 0.0051 MDMin: 163 15:51:42 -327.958112 0.0044 MDMin: 164 15:51:43 -327.958100 0.0044 MDMin: 165 15:51:43 -327.958102 0.0039 MDMin: 166 15:51:44 -327.958097 0.0048 MDMin: 167 15:51:44 -327.958097 0.0038 MDMin: 168 15:51:45 -327.958094 0.0045 MDMin: 169 15:51:46 -327.958092 0.0038 MDMin: 170 15:51:46 -327.958090 0.0044 MDMin: 171 15:51:47 -327.958087 0.0039 MDMin: 172 15:51:47 -327.958087 0.0044 MDMin: 173 15:51:48 -327.958082 0.0039 MDMin: 174 15:51:49 -327.958083 0.0035 MDMin: 175 15:51:49 -327.958071 0.0049 MDMin: 176 15:51:50 -327.958075 0.0042 MDMin: 177 15:51:51 -327.958064 0.0043 MDMin: 178 15:51:51 -327.958066 0.0037 MDMin: 179 15:51:52 -327.958061 0.0046 MDMin: 180 15:51:53 -327.958061 0.0036 MDMin: 181 15:51:54 -327.958058 0.0044 MDMin: 182 15:51:54 -327.958056 0.0037 MDMin: 183 15:51:55 -327.958054 0.0043 MDMin: 184 15:51:56 -327.958051 0.0037 MDMin: 185 15:51:57 -327.958051 0.0042 MDMin: 186 15:51:57 -327.958046 0.0038 MDMin: 187 15:51:58 -327.958048 0.0041 MDMin: 188 15:51:59 -327.958042 0.0038 MDMin: 189 15:51:59 -327.958043 0.0034 MDMin: 190 15:52:00 -327.958033 0.0046 MDMin: 191 15:52:01 -327.958037 0.0040 MDMin: 192 15:52:01 -327.958025 0.0041 MDMin: 193 15:52:02 -327.958027 0.0036 MDMin: 194 15:52:03 -327.958023 0.0045 MDMin: 195 15:52:04 -327.958023 0.0035 MDMin: 196 15:52:04 -327.958020 0.0042 MDMin: 197 15:52:05 -327.958018 0.0036 MDMin: 198 15:52:05 -327.958017 0.0041 MDMin: 199 15:52:06 -327.958013 0.0036 MDMin: 200 15:52:07 -327.958013 0.0040 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 327.952443 Iterations: 15 Function evaluations: 30 Formation Energy: 1.2475531012192391 Migration Energy: 0.7250041668660288 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 15:52:10 -567.267132 3.2202 MDMin: 1 15:52:11 -568.017203 2.0091 MDMin: 2 15:52:11 -568.601116 0.6830 MDMin: 3 15:52:13 -568.761220 0.3981 MDMin: 4 15:52:13 -568.894084 0.3667 MDMin: 5 15:52:14 -568.991216 0.9087 MDMin: 6 15:52:15 -569.019132 0.8029 MDMin: 7 15:52:16 -569.030055 0.3226 MDMin: 8 15:52:17 -569.048600 0.3320 MDMin: 9 15:52:18 -569.060993 0.3331 MDMin: 10 15:52:19 -569.071402 0.2395 MDMin: 11 15:52:19 -569.079859 0.2449 MDMin: 12 15:52:20 -569.087478 0.2772 MDMin: 13 15:52:21 -569.093531 0.2571 MDMin: 14 15:52:22 -569.097607 0.1429 MDMin: 15 15:52:23 -569.101791 0.1497 MDMin: 16 15:52:24 -569.105343 0.2017 MDMin: 17 15:52:25 -569.108341 0.2035 MDMin: 18 15:52:26 -569.110361 0.1291 MDMin: 19 15:52:27 -569.112449 0.1213 MDMin: 20 15:52:28 -569.114771 0.1632 MDMin: 21 15:52:29 -569.116376 0.1710 MDMin: 22 15:52:30 -569.117574 0.0911 MDMin: 23 15:52:31 -569.118764 0.0836 MDMin: 24 15:52:32 -569.120156 0.1211 MDMin: 25 15:52:33 -569.121269 0.1421 MDMin: 26 15:52:34 -569.121846 0.0624 MDMin: 27 15:52:34 -569.122609 0.0557 MDMin: 28 15:52:35 -569.123422 0.0871 MDMin: 29 15:52:36 -569.124201 0.1207 MDMin: 30 15:52:37 -569.124511 0.0448 MDMin: 31 15:52:38 -569.124945 0.0376 MDMin: 32 15:52:38 -569.125476 0.0602 MDMin: 33 15:52:39 -569.125936 0.0975 MDMin: 34 15:52:40 -569.126183 0.0376 MDMin: 35 15:52:41 -569.126395 0.0274 MDMin: 36 15:52:42 -569.126711 0.0411 MDMin: 37 15:52:43 -569.127016 0.0720 MDMin: 38 15:52:44 -569.127174 0.0404 MDMin: 39 15:52:45 -569.127294 0.0196 MDMin: 40 15:52:46 -569.127454 0.0233 MDMin: 41 15:52:47 -569.127666 0.0462 MDMin: 42 15:52:48 -569.127791 0.0530 MDMin: 43 15:52:49 -569.127865 0.0160 MDMin: 44 15:52:50 -569.127945 0.0168 MDMin: 45 15:52:50 -569.128091 0.0155 MDMin: 46 15:52:51 -569.128222 0.0475 MDMin: 47 15:52:52 -569.128306 0.0363 MDMin: 48 15:52:53 -569.128325 0.0131 MDMin: 49 15:52:54 -569.128360 0.0138 MDMin: 50 15:52:55 -569.128423 0.0224 MDMin: 51 15:52:56 -569.128470 0.0304 MDMin: 52 15:52:57 -569.128498 0.0116 MDMin: 53 15:52:59 -569.128513 0.0122 MDMin: 54 15:53:00 -569.128552 0.0131 MDMin: 55 15:53:01 -569.128582 0.0260 MDMin: 56 15:53:02 -569.128611 0.0113 MDMin: 57 15:53:03 -569.128612 0.0106 MDMin: 58 15:53:03 -569.128634 0.0105 MDMin: 59 15:53:04 -569.128643 0.0146 MDMin: 60 15:53:05 -569.128668 0.0150 MDMin: 61 15:53:05 -569.128666 0.0094 MDMin: 62 15:53:06 -569.128677 0.0095 MDMin: 63 15:53:07 -569.128678 0.0093 MDMin: 64 15:53:08 -569.128695 0.0135 MDMin: 65 15:53:09 -569.128698 0.0084 MDMin: 66 15:53:09 -569.128703 0.0087 MDMin: 67 15:53:11 -569.128701 0.0084 MDMin: 68 15:53:12 -569.128707 0.0084 MDMin: 69 15:53:12 -569.128709 0.0086 MDMin: 70 15:53:13 -569.128715 0.0079 MDMin: 71 15:53:14 -569.128710 0.0078 MDMin: 72 15:53:15 -569.128713 0.0078 MDMin: 73 15:53:16 -569.128711 0.0075 MDMin: 74 15:53:16 -569.128715 0.0074 MDMin: 75 15:53:17 -569.128712 0.0072 MDMin: 76 15:53:17 -569.128712 0.0073 MDMin: 77 15:53:18 -569.128709 0.0071 MDMin: 78 15:53:19 -569.128709 0.0070 MDMin: 79 15:53:20 -569.128707 0.0068 MDMin: 80 15:53:21 -569.128706 0.0068 MDMin: 81 15:53:21 -569.128703 0.0067 MDMin: 82 15:53:22 -569.128701 0.0067 MDMin: 83 15:53:23 -569.128698 0.0065 MDMin: 84 15:53:24 -569.128696 0.0065 MDMin: 85 15:53:25 -569.128694 0.0064 MDMin: 86 15:53:26 -569.128691 0.0064 MDMin: 87 15:53:27 -569.128688 0.0062 MDMin: 88 15:53:27 -569.128685 0.0062 MDMin: 89 15:53:28 -569.128683 0.0061 MDMin: 90 15:53:29 -569.128678 0.0061 MDMin: 91 15:53:30 -569.128677 0.0060 MDMin: 92 15:53:31 -569.128672 0.0060 MDMin: 93 15:53:32 -569.128671 0.0059 MDMin: 94 15:53:33 -569.128665 0.0059 MDMin: 95 15:53:34 -569.128664 0.0058 MDMin: 96 15:53:35 -569.128658 0.0058 MDMin: 97 15:53:37 -569.128658 0.0057 MDMin: 98 15:53:37 -569.128651 0.0057 MDMin: 99 15:53:39 -569.128651 0.0056 MDMin: 100 15:53:39 -569.128644 0.0056 MDMin: 101 15:53:40 -569.128644 0.0055 MDMin: 102 15:53:42 -569.128637 0.0055 MDMin: 103 15:53:43 -569.128637 0.0054 MDMin: 104 15:53:44 -569.128629 0.0055 MDMin: 105 15:53:45 -569.128631 0.0054 MDMin: 106 15:53:46 -569.128622 0.0054 MDMin: 107 15:53:47 -569.128624 0.0053 MDMin: 108 15:53:48 -569.128615 0.0053 MDMin: 109 15:53:49 -569.128617 0.0052 MDMin: 110 15:53:50 -569.128607 0.0053 MDMin: 111 15:53:51 -569.128610 0.0047 MDMin: 112 15:53:52 -569.128592 0.0059 MDMin: 113 15:53:53 -569.128597 0.0050 MDMin: 114 15:53:54 -569.128581 0.0056 MDMin: 115 15:53:55 -569.128584 0.0048 MDMin: 116 15:53:55 -569.128572 0.0056 MDMin: 117 15:53:56 -569.128575 0.0049 MDMin: 118 15:53:57 -569.128565 0.0052 MDMin: 119 15:53:58 -569.128568 0.0047 MDMin: 120 15:53:59 -569.128557 0.0054 MDMin: 121 15:54:00 -569.128560 0.0047 MDMin: 122 15:54:00 -569.128547 0.0053 MDMin: 123 15:54:01 -569.128549 0.0047 MDMin: 124 15:54:01 -569.128542 0.0052 MDMin: 125 15:54:02 -569.128544 0.0045 MDMin: 126 15:54:03 -569.128536 0.0050 MDMin: 127 15:54:04 -569.128537 0.0046 MDMin: 128 15:54:06 -569.128530 0.0050 MDMin: 129 15:54:07 -569.128530 0.0046 MDMin: 130 15:54:08 -569.128524 0.0049 MDMin: 131 15:54:08 -569.128523 0.0046 MDMin: 132 15:54:09 -569.128517 0.0048 MDMin: 133 15:54:10 -569.128516 0.0046 MDMin: 134 15:54:11 -569.128511 0.0048 MDMin: 135 15:54:11 -569.128510 0.0046 MDMin: 136 15:54:12 -569.128505 0.0047 MDMin: 137 15:54:13 -569.128503 0.0046 MDMin: 138 15:54:14 -569.128499 0.0047 MDMin: 139 15:54:15 -569.128497 0.0046 MDMin: 140 15:54:16 -569.128493 0.0047 MDMin: 141 15:54:16 -569.128490 0.0046 MDMin: 142 15:54:17 -569.128487 0.0046 MDMin: 143 15:54:18 -569.128484 0.0045 MDMin: 144 15:54:19 -569.128481 0.0046 MDMin: 145 15:54:20 -569.128477 0.0045 MDMin: 146 15:54:21 -569.128475 0.0046 MDMin: 147 15:54:22 -569.128471 0.0045 MDMin: 148 15:54:23 -569.128469 0.0045 MDMin: 149 15:54:23 -569.128465 0.0045 MDMin: 150 15:54:24 -569.128463 0.0045 MDMin: 151 15:54:25 -569.128458 0.0045 MDMin: 152 15:54:26 -569.128457 0.0045 MDMin: 153 15:54:27 -569.128452 0.0045 MDMin: 154 15:54:28 -569.128451 0.0045 MDMin: 155 15:54:29 -569.128446 0.0044 MDMin: 156 15:54:30 -569.128446 0.0044 MDMin: 157 15:54:30 -569.128440 0.0044 MDMin: 158 15:54:31 -569.128440 0.0044 MDMin: 159 15:54:32 -569.128434 0.0044 MDMin: 160 15:54:33 -569.128434 0.0044 MDMin: 161 15:54:34 -569.128428 0.0044 MDMin: 162 15:54:35 -569.128428 0.0044 MDMin: 163 15:54:35 -569.128422 0.0044 MDMin: 164 15:54:36 -569.128423 0.0044 MDMin: 165 15:54:37 -569.128416 0.0044 MDMin: 166 15:54:38 -569.128417 0.0043 MDMin: 167 15:54:38 -569.128410 0.0043 MDMin: 168 15:54:39 -569.128412 0.0043 MDMin: 169 15:54:40 -569.128404 0.0043 MDMin: 170 15:54:41 -569.128406 0.0039 MDMin: 171 15:54:42 -569.128392 0.0050 MDMin: 172 15:54:43 -569.128395 0.0042 MDMin: 173 15:54:44 -569.128383 0.0047 MDMin: 174 15:54:45 -569.128386 0.0040 MDMin: 175 15:54:46 -569.128374 0.0049 MDMin: 176 15:54:47 -569.128377 0.0041 MDMin: 177 15:54:48 -569.128365 0.0047 MDMin: 178 15:54:49 -569.128367 0.0041 MDMin: 179 15:54:50 -569.128360 0.0047 MDMin: 180 15:54:51 -569.128362 0.0041 MDMin: 181 15:54:52 -569.128352 0.0045 MDMin: 182 15:54:53 -569.128354 0.0040 MDMin: 183 15:54:54 -569.128347 0.0046 MDMin: 184 15:54:55 -569.128349 0.0040 MDMin: 185 15:54:56 -569.128338 0.0045 MDMin: 186 15:54:56 -569.128340 0.0040 MDMin: 187 15:54:57 -569.128334 0.0045 MDMin: 188 15:54:57 -569.128336 0.0038 MDMin: 189 15:54:59 -569.128330 0.0043 MDMin: 190 15:54:59 -569.128330 0.0039 MDMin: 191 15:55:00 -569.128325 0.0043 MDMin: 192 15:55:01 -569.128325 0.0040 MDMin: 193 15:55:01 -569.128321 0.0042 MDMin: 194 15:55:02 -569.128320 0.0040 MDMin: 195 15:55:03 -569.128316 0.0042 MDMin: 196 15:55:04 -569.128315 0.0040 MDMin: 197 15:55:05 -569.128311 0.0041 MDMin: 198 15:55:06 -569.128310 0.0040 MDMin: 199 15:55:07 -569.128306 0.0041 MDMin: 200 15:55:08 -569.128305 0.0040 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 569.122799 Iterations: 15 Function evaluations: 30 Formation Energy: 1.2027112467237657 Migration Energy: 0.7494900530311952 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 15:55:11 -903.786186 3.1879 MDMin: 1 15:55:12 -904.538945 2.0250 MDMin: 2 15:55:14 -905.130945 0.6248 MDMin: 3 15:55:15 -905.284451 0.4080 MDMin: 4 15:55:16 -905.410819 0.3920 MDMin: 5 15:55:18 -905.502824 1.0055 MDMin: 6 15:55:19 -905.533679 0.7231 MDMin: 7 15:55:20 -905.544079 0.2982 MDMin: 8 15:55:20 -905.564165 0.2806 MDMin: 9 15:55:22 -905.580818 0.3965 MDMin: 10 15:55:23 -905.593525 0.3707 MDMin: 11 15:55:24 -905.601775 0.2137 MDMin: 12 15:55:25 -905.609946 0.2069 MDMin: 13 15:55:26 -905.618135 0.2991 MDMin: 14 15:55:27 -905.623599 0.2698 MDMin: 15 15:55:29 -905.627191 0.1166 MDMin: 16 15:55:29 -905.630990 0.1320 MDMin: 17 15:55:31 -905.635565 0.2328 MDMin: 18 15:55:32 -905.638776 0.2843 MDMin: 19 15:55:33 -905.640214 0.0601 MDMin: 20 15:55:34 -905.642480 0.0662 MDMin: 21 15:55:35 -905.645369 0.1304 MDMin: 22 15:55:36 -905.647904 0.2662 MDMin: 23 15:55:38 -905.648682 0.0438 MDMin: 24 15:55:39 -905.649801 0.0421 MDMin: 25 15:55:40 -905.651356 0.0761 MDMin: 26 15:55:41 -905.652911 0.1760 MDMin: 27 15:55:42 -905.653506 0.0881 MDMin: 28 15:55:43 -905.653900 0.0317 MDMin: 29 15:55:43 -905.654592 0.0301 MDMin: 30 15:55:44 -905.655576 0.0490 MDMin: 31 15:55:45 -905.656453 0.1475 MDMin: 32 15:55:46 -905.656772 0.0622 MDMin: 33 15:55:47 -905.656975 0.0249 MDMin: 34 15:55:47 -905.657327 0.0241 MDMin: 35 15:55:48 -905.657833 0.0227 MDMin: 36 15:55:49 -905.658424 0.0234 MDMin: 37 15:55:49 -905.658866 0.1139 MDMin: 38 15:55:50 -905.659086 0.0438 MDMin: 39 15:55:51 -905.659138 0.0189 MDMin: 40 15:55:52 -905.659286 0.0184 MDMin: 41 15:55:53 -905.659429 0.0293 MDMin: 42 15:55:54 -905.659600 0.0593 MDMin: 43 15:55:55 -905.659665 0.0244 MDMin: 44 15:55:56 -905.659725 0.0167 MDMin: 45 15:55:57 -905.659814 0.0168 MDMin: 46 15:55:58 -905.659917 0.0353 MDMin: 47 15:55:59 -905.659998 0.0445 MDMin: 48 15:56:00 -905.660026 0.0153 MDMin: 49 15:56:02 -905.660078 0.0150 MDMin: 50 15:56:03 -905.660151 0.0145 MDMin: 51 15:56:04 -905.660237 0.0313 MDMin: 52 15:56:05 -905.660291 0.0539 MDMin: 53 15:56:06 -905.660306 0.0210 MDMin: 54 15:56:07 -905.660327 0.0243 MDMin: 55 15:56:08 -905.660358 0.0148 MDMin: 56 15:56:09 -905.660374 0.0130 MDMin: 57 15:56:10 -905.660404 0.0168 MDMin: 58 15:56:11 -905.660423 0.0217 MDMin: 59 15:56:12 -905.660446 0.0156 MDMin: 60 15:56:13 -905.660453 0.0122 MDMin: 61 15:56:14 -905.660475 0.0126 MDMin: 62 15:56:15 -905.660486 0.0179 MDMin: 63 15:56:16 -905.660506 0.0175 MDMin: 64 15:56:17 -905.660510 0.0114 MDMin: 65 15:56:18 -905.660524 0.0113 MDMin: 66 15:56:19 -905.660531 0.0135 MDMin: 67 15:56:21 -905.660546 0.0171 MDMin: 68 15:56:22 -905.660550 0.0109 MDMin: 69 15:56:23 -905.660558 0.0106 MDMin: 70 15:56:25 -905.660562 0.0104 MDMin: 71 15:56:27 -905.660572 0.0144 MDMin: 72 15:56:28 -905.660576 0.0128 MDMin: 73 15:56:30 -905.660582 0.0100 MDMin: 74 15:56:31 -905.660583 0.0098 MDMin: 75 15:56:32 -905.660589 0.0111 MDMin: 76 15:56:33 -905.660593 0.0137 MDMin: 77 15:56:34 -905.660598 0.0093 MDMin: 78 15:56:35 -905.660597 0.0092 MDMin: 79 15:56:36 -905.660601 0.0090 MDMin: 80 15:56:37 -905.660602 0.0120 MDMin: 81 15:56:38 -905.660607 0.0103 MDMin: 82 15:56:38 -905.660606 0.0086 MDMin: 83 15:56:40 -905.660609 0.0085 MDMin: 84 15:56:41 -905.660608 0.0093 MDMin: 85 15:56:42 -905.660611 0.0113 MDMin: 86 15:56:43 -905.660611 0.0080 MDMin: 87 15:56:43 -905.660612 0.0079 MDMin: 88 15:56:44 -905.660611 0.0078 MDMin: 89 15:56:46 -905.660613 0.0099 MDMin: 90 15:56:46 -905.660612 0.0090 MDMin: 91 15:56:48 -905.660614 0.0074 MDMin: 92 15:56:49 -905.660611 0.0072 MDMin: 93 15:56:50 -905.660612 0.0078 MDMin: 94 15:56:51 -905.660611 0.0096 MDMin: 95 15:56:52 -905.660613 0.0068 MDMin: 96 15:56:53 -905.660610 0.0067 MDMin: 97 15:56:54 -905.660611 0.0066 MDMin: 98 15:56:55 -905.660608 0.0084 MDMin: 99 15:56:56 -905.660611 0.0079 MDMin: 100 15:56:56 -905.660608 0.0062 MDMin: 101 15:56:57 -905.660609 0.0060 MDMin: 102 15:56:58 -905.660606 0.0068 MDMin: 103 15:56:59 -905.660607 0.0081 MDMin: 104 15:57:00 -905.660605 0.0065 MDMin: 105 15:57:01 -905.660606 0.0055 MDMin: 106 15:57:02 -905.660602 0.0056 MDMin: 107 15:57:02 -905.660604 0.0070 MDMin: 108 15:57:03 -905.660600 0.0074 MDMin: 109 15:57:04 -905.660602 0.0053 MDMin: 110 15:57:05 -905.660598 0.0051 MDMin: 111 15:57:06 -905.660600 0.0058 MDMin: 112 15:57:07 -905.660596 0.0071 MDMin: 113 15:57:07 -905.660598 0.0061 MDMin: 114 15:57:08 -905.660594 0.0057 MDMin: 115 15:57:09 -905.660595 0.0054 MDMin: 116 15:57:10 -905.660592 0.0059 MDMin: 117 15:57:11 -905.660593 0.0060 MDMin: 118 15:57:12 -905.660590 0.0058 MDMin: 119 15:57:13 -905.660591 0.0052 MDMin: 120 15:57:14 -905.660588 0.0055 MDMin: 121 15:57:15 -905.660588 0.0056 MDMin: 122 15:57:16 -905.660586 0.0058 MDMin: 123 15:57:16 -905.660586 0.0052 MDMin: 124 15:57:18 -905.660584 0.0053 MDMin: 125 15:57:19 -905.660583 0.0052 MDMin: 126 15:57:20 -905.660582 0.0056 MDMin: 127 15:57:21 -905.660581 0.0053 MDMin: 128 15:57:22 -905.660580 0.0052 MDMin: 129 15:57:23 -905.660579 0.0053 MDMin: 130 15:57:24 -905.660577 0.0053 MDMin: 131 15:57:25 -905.660576 0.0054 MDMin: 132 15:57:26 -905.660575 0.0054 MDMin: 133 15:57:27 -905.660574 0.0054 MDMin: 134 15:57:28 -905.660573 0.0055 MDMin: 135 15:57:28 -905.660572 0.0055 MDMin: 136 15:57:29 -905.660571 0.0055 MDMin: 137 15:57:30 -905.660570 0.0056 MDMin: 138 15:57:31 -905.660569 0.0056 MDMin: 139 15:57:32 -905.660567 0.0056 MDMin: 140 15:57:33 -905.660567 0.0057 MDMin: 141 15:57:33 -905.660565 0.0057 MDMin: 142 15:57:35 -905.660565 0.0057 MDMin: 143 15:57:35 -905.660563 0.0057 MDMin: 144 15:57:37 -905.660563 0.0058 MDMin: 145 15:57:37 -905.660561 0.0058 MDMin: 146 15:57:39 -905.660561 0.0058 MDMin: 147 15:57:40 -905.660559 0.0058 MDMin: 148 15:57:41 -905.660559 0.0058 MDMin: 149 15:57:42 -905.660557 0.0059 MDMin: 150 15:57:43 -905.660557 0.0059 MDMin: 151 15:57:44 -905.660555 0.0059 MDMin: 152 15:57:45 -905.660555 0.0059 MDMin: 153 15:57:46 -905.660553 0.0059 MDMin: 154 15:57:47 -905.660553 0.0059 MDMin: 155 15:57:48 -905.660551 0.0059 MDMin: 156 15:57:49 -905.660552 0.0059 MDMin: 157 15:57:50 -905.660549 0.0059 MDMin: 158 15:57:51 -905.660550 0.0059 MDMin: 159 15:57:51 -905.660547 0.0059 MDMin: 160 15:57:52 -905.660548 0.0059 MDMin: 161 15:57:53 -905.660545 0.0060 MDMin: 162 15:57:53 -905.660546 0.0059 MDMin: 163 15:57:54 -905.660543 0.0060 MDMin: 164 15:57:55 -905.660544 0.0059 MDMin: 165 15:57:55 -905.660542 0.0059 MDMin: 166 15:57:56 -905.660543 0.0059 MDMin: 167 15:57:57 -905.660540 0.0059 MDMin: 168 15:57:57 -905.660541 0.0059 MDMin: 169 15:57:58 -905.660538 0.0059 MDMin: 170 15:57:58 -905.660539 0.0059 MDMin: 171 15:57:59 -905.660537 0.0059 MDMin: 172 15:58:00 -905.660537 0.0059 MDMin: 173 15:58:01 -905.660535 0.0059 MDMin: 174 15:58:01 -905.660536 0.0059 MDMin: 175 15:58:02 -905.660534 0.0059 MDMin: 176 15:58:03 -905.660534 0.0058 MDMin: 177 15:58:04 -905.660532 0.0058 MDMin: 178 15:58:04 -905.660533 0.0058 MDMin: 179 15:58:05 -905.660531 0.0058 MDMin: 180 15:58:06 -905.660531 0.0058 MDMin: 181 15:58:06 -905.660530 0.0058 MDMin: 182 15:58:07 -905.660529 0.0057 MDMin: 183 15:58:08 -905.660528 0.0057 MDMin: 184 15:58:08 -905.660528 0.0057 MDMin: 185 15:58:09 -905.660527 0.0057 MDMin: 186 15:58:10 -905.660526 0.0057 MDMin: 187 15:58:11 -905.660526 0.0057 MDMin: 188 15:58:11 -905.660525 0.0056 MDMin: 189 15:58:12 -905.660524 0.0056 MDMin: 190 15:58:13 -905.660524 0.0056 MDMin: 191 15:58:14 -905.660523 0.0056 MDMin: 192 15:58:15 -905.660522 0.0055 MDMin: 193 15:58:16 -905.660522 0.0055 MDMin: 194 15:58:17 -905.660521 0.0055 MDMin: 195 15:58:17 -905.660521 0.0055 MDMin: 196 15:58:18 -905.660520 0.0054 MDMin: 197 15:58:19 -905.660520 0.0054 MDMin: 198 15:58:19 -905.660519 0.0054 MDMin: 199 15:58:20 -905.660518 0.0054 MDMin: 200 15:58:21 -905.660517 0.0054 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 905.656844 Iterations: 15 Function evaluations: 30 Formation Energy: 1.2542111902645274 Migration Energy: 0.7139444486291495 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.7250041668660288, 1.2475531012192391] [6, 0.7494900530311952, 1.2027112467237657] [7, 0.7139444486291495, 1.2542111902645274] [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: [0.7250041668660288, 0.7494900530311952] Fitting Results: (array([ 0.78312451, -7.26504315]), 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: [0.7494900530311952, 0.7139444486291495] Fitting Results: (array([ 0.65348893, 20.73624204]), 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: [0.7250041668660288, 0.7494900530311952, 0.7139444486291495] Fitting Results: (array([0.7250092 , 0.86272169]), array([0.00065183]), 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: [1.2475531012192391, 1.2027112467237657] Fitting Results: (array([ 1.14111529, 13.30472606]), 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: [1.2027112467237657, 1.2542111902645274] Fitting Results: (array([ 1.34180165, -30.04352612]), 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: [1.2475531012192391, 1.2027112467237657, 1.2542111902645274] Fitting Results: (array([1.2310825 , 0.72228931]), array([0.00156214]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.6534889324807883, 0.07152026403000089] Vacancy Formation Energy: [1.3418016454204686, 0.11071914807831718] 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" 0.6534889324807883 "source-unit" "eV" "source-std-uncert-value" 0.07152026403000089 } "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" 2.7849999720929186 "source-unit" "angstrom" } "host-b" { "source-value" 2.784999972092918 "source-unit" "angstrom" } "host-c" { "source-value" 4.547885910195362 "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" 1.3418016454204686 "source-unit" "eV" "source-std-uncert-value" 0.11071914807831718 } "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" 2.7849999720929186 "source-unit" "angstrom" } "host-b" { "source-value" 2.784999972092918 "source-unit" "angstrom" } "host-c" { "source-value" 4.547885910195362 "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" -2.6500000000694968 "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" 2.7849999720929186 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.784999972092918 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.547885910195362 "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" ] } } ]