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: Au Morse_EIP_GuthikondaElliott_2011_AuCd__MO_703849496106_002 fcc [4.0505223214626325] 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 12:47:34 -636.899247 5.2507 MDMin: 1 12:47:42 -638.065121 2.6333 MDMin: 2 12:47:49 -638.617696 1.8343 MDMin: 3 12:47:56 -638.798742 0.3765 MDMin: 4 12:48:01 -638.884312 0.5821 MDMin: 5 12:48:05 -638.912861 1.3186 MDMin: 6 12:48:11 -638.938898 0.2834 MDMin: 7 12:48:16 -638.953853 0.6107 MDMin: 8 12:48:21 -638.964429 1.2332 MDMin: 9 12:48:25 -638.968610 0.5185 MDMin: 10 12:48:30 -638.972789 0.5027 MDMin: 11 12:48:34 -638.977312 0.5948 MDMin: 12 12:48:37 -638.980819 0.5197 MDMin: 13 12:48:41 -638.983410 0.3386 MDMin: 14 12:48:46 -638.986210 0.2776 MDMin: 15 12:48:51 -638.989119 0.3543 MDMin: 16 12:48:54 -638.991428 0.3321 MDMin: 17 12:48:57 -638.993267 0.3061 MDMin: 18 12:49:00 -638.995223 0.3465 MDMin: 19 12:49:05 -638.997159 0.3922 MDMin: 20 12:49:08 -638.998707 0.3199 MDMin: 21 12:49:11 -639.000045 0.2530 MDMin: 22 12:49:15 -639.001506 0.2501 MDMin: 23 12:49:19 -639.002968 0.2844 MDMin: 24 12:49:22 -639.004172 0.2267 MDMin: 25 12:49:26 -639.005245 0.1725 MDMin: 26 12:49:29 -639.006423 0.1883 MDMin: 27 12:49:33 -639.007595 0.2014 MDMin: 28 12:49:36 -639.008553 0.1713 MDMin: 29 12:49:40 -639.009408 0.1115 MDMin: 30 12:49:43 -639.010344 0.1044 MDMin: 31 12:49:47 -639.011260 0.1544 MDMin: 32 12:49:51 -639.011991 0.1622 MDMin: 33 12:49:55 -639.012639 0.1460 MDMin: 34 12:49:58 -639.013343 0.1639 MDMin: 35 12:50:03 -639.014024 0.1935 MDMin: 36 12:50:07 -639.014570 0.1583 MDMin: 37 12:50:09 -639.015072 0.1254 MDMin: 38 12:50:14 -639.015633 0.1420 MDMin: 39 12:50:16 -639.016178 0.1610 MDMin: 40 12:50:19 -639.016616 0.1345 MDMin: 41 12:50:22 -639.017025 0.1034 MDMin: 42 12:50:25 -639.017487 0.1158 MDMin: 43 12:50:28 -639.017935 0.1314 MDMin: 44 12:50:32 -639.018289 0.1064 MDMin: 45 12:50:36 -639.018621 0.0811 MDMin: 46 12:50:39 -639.019001 0.0921 MDMin: 47 12:50:42 -639.019368 0.1066 MDMin: 48 12:50:46 -639.019653 0.0847 MDMin: 49 12:50:49 -639.019921 0.0641 MDMin: 50 12:50:52 -639.020231 0.0741 MDMin: 51 12:50:56 -639.020531 0.0892 MDMin: 52 12:50:59 -639.020760 0.0688 MDMin: 53 12:51:02 -639.020974 0.0528 MDMin: 54 12:51:05 -639.021227 0.0609 MDMin: 55 12:51:09 -639.021472 0.0772 MDMin: 56 12:51:13 -639.021655 0.0583 MDMin: 57 12:51:17 -639.021826 0.0439 MDMin: 58 12:51:22 -639.022032 0.0515 MDMin: 59 12:51:25 -639.022232 0.0670 MDMin: 60 12:51:28 -639.022378 0.0502 MDMin: 61 12:51:32 -639.022513 0.0364 MDMin: 62 12:51:34 -639.022679 0.0435 MDMin: 63 12:51:37 -639.022843 0.0584 MDMin: 64 12:51:41 -639.022960 0.0438 MDMin: 65 12:51:45 -639.023066 0.0302 MDMin: 66 12:51:48 -639.023200 0.0365 MDMin: 67 12:51:51 -639.023335 0.0512 MDMin: 68 12:51:54 -639.023429 0.0387 MDMin: 69 12:51:57 -639.023511 0.0248 MDMin: 70 12:51:59 -639.023619 0.0309 MDMin: 71 12:52:01 -639.023730 0.0450 MDMin: 72 12:52:02 -639.023806 0.0363 MDMin: 73 12:52:04 -639.023869 0.0207 MDMin: 74 12:52:05 -639.023955 0.0264 MDMin: 75 12:52:07 -639.024049 0.0415 MDMin: 76 12:52:08 -639.024110 0.0352 MDMin: 77 12:52:11 -639.024157 0.0168 MDMin: 78 12:52:13 -639.024226 0.0216 MDMin: 79 12:52:16 -639.024306 0.0378 MDMin: 80 12:52:17 -639.024357 0.0357 MDMin: 81 12:52:20 -639.024391 0.0124 MDMin: 82 12:52:24 -639.024446 0.0162 MDMin: 83 12:52:27 -639.024516 0.0333 MDMin: 84 12:52:31 -639.024561 0.0391 MDMin: 85 12:52:34 -639.024584 0.0070 MDMin: 86 12:52:37 -639.024629 0.0094 MDMin: 87 12:52:41 -639.024694 0.0243 MDMin: 88 12:52:44 -639.024742 0.0492 MDMin: 89 12:52:47 -639.024757 0.0048 MDMin: 90 12:52:51 -639.024792 0.0052 MDMin: 91 12:52:53 -639.024844 0.0137 MDMin: 92 12:52:56 -639.024895 0.0463 MDMin: 93 12:52:58 -639.024909 0.0179 MDMin: 94 12:53:00 -639.024919 0.0040 MDMin: 95 12:53:03 -639.024944 0.0041 MDMin: 96 12:53:05 -639.024982 0.0077 MDMin: 97 12:53:07 -639.025024 0.0328 MDMin: 98 12:53:10 -639.025037 0.0301 MDMin: 99 12:53:15 -639.025042 0.0056 MDMin: 100 12:53:18 -639.025060 0.0099 MDMin: 101 12:53:22 -639.025079 0.0229 MDMin: 102 12:53:26 -639.025088 0.0159 MDMin: 103 12:53:29 -639.025093 0.0031 MDMin: 104 12:53:32 -639.025106 0.0034 MDMin: 105 12:53:34 -639.025124 0.0098 MDMin: 106 12:53:36 -639.025140 0.0297 MDMin: 107 12:53:39 -639.025144 0.0053 MDMin: 108 12:53:43 -639.025150 0.0037 MDMin: 109 12:53:46 -639.025160 0.0071 MDMin: 110 12:53:49 -639.025170 0.0181 MDMin: 111 12:53:52 -639.025175 0.0122 MDMin: 112 12:53:53 -639.025177 0.0024 MDMin: 113 12:53:55 -639.025184 0.0023 MDMin: 114 12:53:58 -639.025193 0.0023 MDMin: 115 12:54:01 -639.025205 0.0086 MDMin: 116 12:54:04 -639.025213 0.0316 MDMin: 117 12:54:07 -639.025214 0.0058 MDMin: 118 12:54:10 -639.025219 0.0150 MDMin: 119 12:54:13 -639.025221 0.0065 MDMin: 120 12:54:17 -639.025223 0.0019 MDMin: 121 12:54:20 -639.025226 0.0024 MDMin: 122 12:54:24 -639.025230 0.0068 MDMin: 123 12:54:28 -639.025233 0.0154 MDMin: 124 12:54:32 -639.025234 0.0017 MDMin: 125 12:54:36 -639.025236 0.0016 MDMin: 126 12:54:39 -639.025239 0.0016 MDMin: 127 12:54:42 -639.025243 0.0029 MDMin: 128 12:54:44 -639.025247 0.0163 MDMin: 129 12:54:47 -639.025247 0.0023 MDMin: 130 12:54:51 -639.025248 0.0014 MDMin: 131 12:54:55 -639.025249 0.0013 MDMin: 132 12:54:58 -639.025251 0.0013 MDMin: 133 12:55:01 -639.025253 0.0041 MDMin: 134 12:55:05 -639.025254 0.0136 MDMin: 135 12:55:08 -639.025254 0.0025 MDMin: 136 12:55:12 -639.025255 0.0063 MDMin: 137 12:55:16 -639.025255 0.0031 MDMin: 138 12:55:19 -639.025255 0.0011 MDMin: 139 12:55:22 -639.025256 0.0011 MDMin: 140 12:55:25 -639.025256 0.0025 MDMin: 141 12:55:28 -639.025257 0.0071 MDMin: 142 12:55:31 -639.025257 0.0010 Optimization terminated successfully. Current function value: 639.025250 Iterations: 17 Function evaluations: 34 Formation Energy: 2.671582837768028 Migration Energy: 0.7229526638088828 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:56:05 -1201.935736 5.3275 MDMin: 1 12:56:10 -1203.132589 2.6627 MDMin: 2 12:56:15 -1203.678123 1.9860 MDMin: 3 12:56:19 -1203.866837 0.3872 MDMin: 4 12:56:24 -1203.954934 0.6270 MDMin: 5 12:56:28 -1203.991207 1.1683 MDMin: 6 12:56:33 -1204.009714 0.3606 MDMin: 7 12:56:37 -1204.023577 0.6039 MDMin: 8 12:56:41 -1204.033593 1.1472 MDMin: 9 12:56:46 -1204.038138 0.4835 MDMin: 10 12:56:49 -1204.042441 0.4921 MDMin: 11 12:56:53 -1204.046994 0.5721 MDMin: 12 12:56:57 -1204.050457 0.4930 MDMin: 13 12:57:01 -1204.053038 0.3103 MDMin: 14 12:57:05 -1204.055840 0.3412 MDMin: 15 12:57:09 -1204.058704 0.4505 MDMin: 16 12:57:13 -1204.060936 0.4100 MDMin: 17 12:57:18 -1204.062736 0.3538 MDMin: 18 12:57:23 -1204.064659 0.3713 MDMin: 19 12:57:28 -1204.066569 0.3962 MDMin: 20 12:57:32 -1204.068131 0.3300 MDMin: 21 12:57:36 -1204.069514 0.2654 MDMin: 22 12:57:41 -1204.071032 0.2644 MDMin: 23 12:57:45 -1204.072552 0.3038 MDMin: 24 12:57:50 -1204.073814 0.2448 MDMin: 25 12:57:55 -1204.074956 0.1850 MDMin: 26 12:58:00 -1204.076214 0.2074 MDMin: 27 12:58:04 -1204.077469 0.2275 MDMin: 28 12:58:08 -1204.078505 0.2043 MDMin: 29 12:58:12 -1204.079451 0.1497 MDMin: 30 12:58:17 -1204.080497 0.1623 MDMin: 31 12:58:21 -1204.081538 0.1726 MDMin: 32 12:58:23 -1204.082394 0.1460 MDMin: 33 12:58:27 -1204.083176 0.1000 MDMin: 34 12:58:32 -1204.084045 0.1012 MDMin: 35 12:58:37 -1204.084907 0.1216 MDMin: 36 12:58:40 -1204.085610 0.1094 MDMin: 37 12:58:44 -1204.086244 0.1063 MDMin: 38 12:58:48 -1204.086943 0.1327 MDMin: 39 12:58:53 -1204.087624 0.1735 MDMin: 40 12:58:58 -1204.088168 0.1552 MDMin: 41 12:59:01 -1204.088661 0.1253 MDMin: 42 12:59:05 -1204.089213 0.1460 MDMin: 43 12:59:10 -1204.089757 0.1693 MDMin: 44 12:59:14 -1204.090200 0.1457 MDMin: 45 12:59:19 -1204.090614 0.1128 MDMin: 46 12:59:22 -1204.091085 0.1257 MDMin: 47 12:59:27 -1204.091550 0.1431 MDMin: 48 12:59:32 -1204.091928 0.1194 MDMin: 49 12:59:37 -1204.092283 0.0914 MDMin: 50 12:59:40 -1204.092690 0.1026 MDMin: 51 12:59:44 -1204.093092 0.1186 MDMin: 52 12:59:49 -1204.093414 0.0982 MDMin: 53 12:59:53 -1204.093717 0.0749 MDMin: 54 12:59:56 -1204.094068 0.0851 MDMin: 55 13:00:01 -1204.094415 0.1005 MDMin: 56 13:00:05 -1204.094691 0.0829 MDMin: 57 13:00:10 -1204.094948 0.0627 MDMin: 58 13:00:14 -1204.095250 0.0719 MDMin: 59 13:00:18 -1204.095550 0.0870 MDMin: 60 13:00:21 -1204.095786 0.0717 MDMin: 61 13:00:25 -1204.096004 0.0534 MDMin: 62 13:00:30 -1204.096263 0.0617 MDMin: 63 13:00:34 -1204.096524 0.0766 MDMin: 64 13:00:38 -1204.096725 0.0632 MDMin: 65 13:00:43 -1204.096910 0.0460 MDMin: 66 13:00:48 -1204.097132 0.0534 MDMin: 67 13:00:51 -1204.097359 0.0685 MDMin: 68 13:00:54 -1204.097531 0.0566 MDMin: 69 13:00:58 -1204.097687 0.0399 MDMin: 70 13:01:02 -1204.097878 0.0465 MDMin: 71 13:01:06 -1204.098075 0.0619 MDMin: 72 13:01:09 -1204.098224 0.0515 MDMin: 73 13:01:11 -1204.098355 0.0347 MDMin: 74 13:01:14 -1204.098519 0.0405 MDMin: 75 13:01:18 -1204.098692 0.0562 MDMin: 76 13:01:22 -1204.098820 0.0475 MDMin: 77 13:01:26 -1204.098929 0.0302 MDMin: 78 13:01:31 -1204.099070 0.0352 MDMin: 79 13:01:35 -1204.099222 0.0512 MDMin: 80 13:01:39 -1204.099333 0.0445 MDMin: 81 13:01:44 -1204.099424 0.0260 MDMin: 82 13:01:47 -1204.099544 0.0312 MDMin: 83 13:01:51 -1204.099679 0.0471 MDMin: 84 13:01:55 -1204.099776 0.0437 MDMin: 85 13:01:58 -1204.099850 0.0227 MDMin: 86 13:02:02 -1204.099954 0.0274 MDMin: 87 13:02:06 -1204.100074 0.0443 MDMin: 88 13:02:10 -1204.100159 0.0436 MDMin: 89 13:02:14 -1204.100219 0.0193 MDMin: 90 13:02:18 -1204.100308 0.0235 MDMin: 91 13:02:21 -1204.100417 0.0414 MDMin: 92 13:02:25 -1204.100493 0.0443 MDMin: 93 13:02:29 -1204.100541 0.0157 MDMin: 94 13:02:33 -1204.100617 0.0193 MDMin: 95 13:02:38 -1204.100717 0.0381 MDMin: 96 13:02:42 -1204.100786 0.0466 MDMin: 97 13:02:46 -1204.100824 0.0117 MDMin: 98 13:02:49 -1204.100890 0.0148 MDMin: 99 13:02:51 -1204.100983 0.0335 MDMin: 100 13:02:55 -1204.101049 0.0511 MDMin: 101 13:02:59 -1204.101079 0.0082 MDMin: 102 13:03:03 -1204.101135 0.0106 MDMin: 103 13:03:05 -1204.101220 0.0269 MDMin: 104 13:03:08 -1204.101287 0.0553 MDMin: 105 13:03:12 -1204.101311 0.0088 MDMin: 106 13:03:16 -1204.101354 0.0098 MDMin: 107 13:03:19 -1204.101419 0.0230 MDMin: 108 13:03:22 -1204.101476 0.0485 MDMin: 109 13:03:25 -1204.101498 0.0125 MDMin: 110 13:03:29 -1204.101528 0.0101 MDMin: 111 13:03:33 -1204.101576 0.0195 MDMin: 112 13:03:37 -1204.101622 0.0389 MDMin: 113 13:03:42 -1204.101643 0.0177 MDMin: 114 13:03:46 -1204.101665 0.0090 MDMin: 115 13:03:49 -1204.101701 0.0146 MDMin: 116 13:03:53 -1204.101742 0.0314 MDMin: 117 13:03:57 -1204.101765 0.0254 MDMin: 118 13:04:01 -1204.101779 0.0052 MDMin: 119 13:04:05 -1204.101808 0.0076 MDMin: 120 13:04:08 -1204.101850 0.0210 MDMin: 121 13:04:11 -1204.101880 0.0403 MDMin: 122 13:04:15 -1204.101890 0.0036 MDMin: 123 13:04:19 -1204.101914 0.0035 MDMin: 124 13:04:23 -1204.101952 0.0103 MDMin: 125 13:04:27 -1204.101991 0.0375 MDMin: 126 13:04:30 -1204.102003 0.0214 MDMin: 127 13:04:33 -1204.102009 0.0037 MDMin: 128 13:04:36 -1204.102029 0.0060 MDMin: 129 13:04:39 -1204.102056 0.0175 MDMin: 130 13:04:43 -1204.102075 0.0336 MDMin: 131 13:04:46 -1204.102082 0.0029 MDMin: 132 13:04:50 -1204.102098 0.0028 MDMin: 133 13:04:56 -1204.102123 0.0028 MDMin: 134 13:05:00 -1204.102155 0.0046 MDMin: 135 13:05:03 -1204.102190 0.0299 MDMin: 136 13:05:07 -1204.102199 0.0390 MDMin: 137 13:05:10 -1204.102203 0.0067 MDMin: 138 13:05:13 -1204.102215 0.0150 MDMin: 139 13:05:17 -1204.102223 0.0207 MDMin: 140 13:05:20 -1204.102227 0.0035 MDMin: 141 13:05:23 -1204.102235 0.0045 MDMin: 142 13:05:27 -1204.102247 0.0117 MDMin: 143 13:05:30 -1204.102256 0.0241 MDMin: 144 13:05:35 -1204.102259 0.0036 MDMin: 145 13:05:37 -1204.102265 0.0040 MDMin: 146 13:05:39 -1204.102274 0.0097 MDMin: 147 13:05:42 -1204.102282 0.0211 MDMin: 148 13:05:45 -1204.102285 0.0056 MDMin: 149 13:05:49 -1204.102289 0.0041 MDMin: 150 13:05:53 -1204.102296 0.0079 MDMin: 151 13:05:57 -1204.102302 0.0164 MDMin: 152 13:06:02 -1204.102305 0.0085 MDMin: 153 13:06:06 -1204.102308 0.0033 MDMin: 154 13:06:11 -1204.102313 0.0053 MDMin: 155 13:06:16 -1204.102319 0.0124 MDMin: 156 13:06:20 -1204.102322 0.0134 MDMin: 157 13:06:25 -1204.102324 0.0018 MDMin: 158 13:06:30 -1204.102328 0.0018 MDMin: 159 13:06:34 -1204.102334 0.0048 MDMin: 160 13:06:37 -1204.102341 0.0177 MDMin: 161 13:06:42 -1204.102343 0.0095 MDMin: 162 13:06:46 -1204.102344 0.0018 MDMin: 163 13:06:51 -1204.102347 0.0028 MDMin: 164 13:06:55 -1204.102351 0.0080 MDMin: 165 13:06:59 -1204.102354 0.0154 MDMin: 166 13:07:02 -1204.102355 0.0015 MDMin: 167 13:07:07 -1204.102358 0.0015 MDMin: 168 13:07:12 -1204.102362 0.0014 MDMin: 169 13:07:16 -1204.102367 0.0068 MDMin: 170 13:07:20 -1204.102370 0.0222 MDMin: 171 13:07:25 -1204.102371 0.0042 MDMin: 172 13:07:29 -1204.102373 0.0102 MDMin: 173 13:07:31 -1204.102375 0.0066 MDMin: 174 13:07:34 -1204.102375 0.0013 MDMin: 175 13:07:39 -1204.102377 0.0014 MDMin: 176 13:07:43 -1204.102379 0.0044 MDMin: 177 13:07:47 -1204.102381 0.0128 MDMin: 178 13:07:52 -1204.102382 0.0028 MDMin: 179 13:07:56 -1204.102383 0.0016 MDMin: 180 13:08:01 -1204.102384 0.0031 MDMin: 181 13:08:04 -1204.102386 0.0079 MDMin: 182 13:08:08 -1204.102387 0.0071 MDMin: 183 13:08:12 -1204.102387 0.0011 MDMin: 184 13:08:15 -1204.102388 0.0011 MDMin: 185 13:08:17 -1204.102390 0.0011 MDMin: 186 13:08:19 -1204.102392 0.0027 MDMin: 187 13:08:21 -1204.102394 0.0141 MDMin: 188 13:08:23 -1204.102394 0.0019 MDMin: 189 13:08:25 -1204.102395 0.0009 Optimization terminated successfully. Current function value: 1204.102392 Iterations: 18 Function evaluations: 36 Formation Energy: 1.5869514975097445 Migration Energy: 0.7310107974119546 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 13:09:03 -2023.114447 5.3755 MDMin: 1 13:09:08 -2024.331146 2.6804 MDMin: 2 13:09:11 -2024.871508 2.0854 MDMin: 3 13:09:13 -2025.065378 0.3922 MDMin: 4 13:09:15 -2025.154280 0.6611 MDMin: 5 13:09:18 -2025.192398 1.0306 MDMin: 6 13:09:22 -2025.209826 0.4581 MDMin: 7 13:09:26 -2025.223618 0.6907 MDMin: 8 13:09:28 -2025.233729 1.0682 MDMin: 9 13:09:31 -2025.238417 0.4587 MDMin: 10 13:09:35 -2025.242912 0.4845 MDMin: 11 13:09:38 -2025.247571 0.5902 MDMin: 12 13:09:42 -2025.251107 0.5384 MDMin: 13 13:09:46 -2025.253769 0.3640 MDMin: 14 13:09:49 -2025.256597 0.3993 MDMin: 15 13:09:51 -2025.259427 0.4999 MDMin: 16 13:09:53 -2025.261633 0.4611 MDMin: 17 13:09:55 -2025.263438 0.3746 MDMin: 18 13:09:57 -2025.265344 0.3738 MDMin: 19 13:09:59 -2025.267233 0.3847 MDMin: 20 13:10:01 -2025.268798 0.3371 MDMin: 21 13:10:03 -2025.270193 0.2718 MDMin: 22 13:10:05 -2025.271703 0.2681 MDMin: 23 13:10:07 -2025.273205 0.3041 MDMin: 24 13:10:09 -2025.274461 0.2477 MDMin: 25 13:10:11 -2025.275601 0.1895 MDMin: 26 13:10:13 -2025.276844 0.2106 MDMin: 27 13:10:16 -2025.278074 0.2287 MDMin: 28 13:10:18 -2025.279097 0.2068 MDMin: 29 13:10:20 -2025.280036 0.1560 MDMin: 30 13:10:22 -2025.281066 0.1714 MDMin: 31 13:10:24 -2025.282083 0.1833 MDMin: 32 13:10:25 -2025.282926 0.1600 MDMin: 33 13:10:27 -2025.283703 0.1183 MDMin: 34 13:10:29 -2025.284563 0.1279 MDMin: 35 13:10:31 -2025.285413 0.1351 MDMin: 36 13:10:33 -2025.286114 0.1126 MDMin: 37 13:10:35 -2025.286763 0.0884 MDMin: 38 13:10:37 -2025.287485 0.0993 MDMin: 39 13:10:39 -2025.288199 0.1209 MDMin: 40 13:10:41 -2025.288785 0.1073 MDMin: 41 13:10:43 -2025.289323 0.0875 MDMin: 42 13:10:45 -2025.289918 0.1056 MDMin: 43 13:10:47 -2025.290502 0.1421 MDMin: 44 13:10:49 -2025.290970 0.1331 MDMin: 45 13:10:51 -2025.291395 0.1145 MDMin: 46 13:10:53 -2025.291868 0.1359 MDMin: 47 13:10:55 -2025.292332 0.1590 MDMin: 48 13:10:57 -2025.292713 0.1379 MDMin: 49 13:10:59 -2025.293070 0.1082 MDMin: 50 13:11:01 -2025.293476 0.1204 MDMin: 51 13:11:02 -2025.293879 0.1363 MDMin: 52 13:11:04 -2025.294209 0.1143 MDMin: 53 13:11:06 -2025.294521 0.0886 MDMin: 54 13:11:08 -2025.294878 0.0990 MDMin: 55 13:11:10 -2025.295233 0.1137 MDMin: 56 13:11:12 -2025.295522 0.0949 MDMin: 57 13:11:14 -2025.295795 0.0735 MDMin: 58 13:11:16 -2025.296109 0.0830 MDMin: 59 13:11:18 -2025.296423 0.0972 MDMin: 60 13:11:20 -2025.296676 0.0811 MDMin: 61 13:11:22 -2025.296914 0.0624 MDMin: 62 13:11:24 -2025.297191 0.0711 MDMin: 63 13:11:26 -2025.297469 0.0850 MDMin: 64 13:11:28 -2025.297691 0.0711 MDMin: 65 13:11:30 -2025.297899 0.0541 MDMin: 66 13:11:32 -2025.298143 0.0620 MDMin: 67 13:11:34 -2025.298390 0.0758 MDMin: 68 13:11:36 -2025.298586 0.0637 MDMin: 69 13:11:38 -2025.298767 0.0476 MDMin: 70 13:11:40 -2025.298983 0.0547 MDMin: 71 13:11:42 -2025.299202 0.0685 MDMin: 72 13:11:44 -2025.299376 0.0579 MDMin: 73 13:11:46 -2025.299534 0.0423 MDMin: 74 13:11:48 -2025.299725 0.0486 MDMin: 75 13:11:50 -2025.299921 0.0625 MDMin: 76 13:11:52 -2025.300075 0.0534 MDMin: 77 13:11:54 -2025.300213 0.0378 MDMin: 78 13:11:56 -2025.300382 0.0434 MDMin: 79 13:11:57 -2025.300559 0.0574 MDMin: 80 13:11:59 -2025.300696 0.0498 MDMin: 81 13:12:01 -2025.300816 0.0340 MDMin: 82 13:12:04 -2025.300965 0.0389 MDMin: 83 13:12:06 -2025.301125 0.0531 MDMin: 84 13:12:08 -2025.301248 0.0470 MDMin: 85 13:12:10 -2025.301352 0.0305 MDMin: 86 13:12:12 -2025.301484 0.0348 MDMin: 87 13:12:14 -2025.301629 0.0493 MDMin: 88 13:12:16 -2025.301740 0.0450 MDMin: 89 13:12:18 -2025.301830 0.0274 MDMin: 90 13:12:20 -2025.301948 0.0318 MDMin: 91 13:12:22 -2025.302080 0.0466 MDMin: 92 13:12:24 -2025.302179 0.0444 MDMin: 93 13:12:27 -2025.302258 0.0251 MDMin: 94 13:12:29 -2025.302362 0.0290 MDMin: 95 13:12:30 -2025.302483 0.0444 MDMin: 96 13:12:32 -2025.302573 0.0441 MDMin: 97 13:12:34 -2025.302641 0.0228 MDMin: 98 13:12:36 -2025.302733 0.0261 MDMin: 99 13:12:38 -2025.302845 0.0425 MDMin: 100 13:12:40 -2025.302927 0.0442 MDMin: 101 13:12:42 -2025.302985 0.0204 MDMin: 102 13:12:44 -2025.303068 0.0233 MDMin: 103 13:12:46 -2025.303171 0.0405 MDMin: 104 13:12:48 -2025.303247 0.0448 MDMin: 105 13:12:50 -2025.303296 0.0179 MDMin: 106 13:12:53 -2025.303369 0.0205 MDMin: 107 13:12:54 -2025.303465 0.0382 MDMin: 108 13:12:57 -2025.303536 0.0459 MDMin: 109 13:12:59 -2025.303577 0.0154 MDMin: 110 13:13:02 -2025.303643 0.0178 MDMin: 111 13:13:04 -2025.303732 0.0357 MDMin: 112 13:13:06 -2025.303798 0.0473 MDMin: 113 13:13:08 -2025.303834 0.0132 MDMin: 114 13:13:10 -2025.303892 0.0154 MDMin: 115 13:13:12 -2025.303975 0.0327 MDMin: 116 13:13:13 -2025.304037 0.0486 MDMin: 117 13:13:15 -2025.304067 0.0117 MDMin: 118 13:13:17 -2025.304119 0.0134 MDMin: 119 13:13:19 -2025.304193 0.0296 MDMin: 120 13:13:21 -2025.304252 0.0484 MDMin: 121 13:13:23 -2025.304279 0.0115 MDMin: 122 13:13:25 -2025.304322 0.0124 MDMin: 123 13:13:27 -2025.304387 0.0268 MDMin: 124 13:13:29 -2025.304441 0.0458 MDMin: 125 13:13:31 -2025.304465 0.0126 MDMin: 126 13:13:33 -2025.304501 0.0121 MDMin: 127 13:13:36 -2025.304556 0.0243 MDMin: 128 13:13:38 -2025.304603 0.0414 MDMin: 129 13:13:40 -2025.304626 0.0145 MDMin: 130 13:13:42 -2025.304656 0.0120 MDMin: 131 13:13:44 -2025.304701 0.0217 MDMin: 132 13:13:47 -2025.304742 0.0367 MDMin: 133 13:13:49 -2025.304764 0.0171 MDMin: 134 13:13:50 -2025.304789 0.0116 MDMin: 135 13:13:53 -2025.304826 0.0187 MDMin: 136 13:13:55 -2025.304864 0.0326 MDMin: 137 13:13:57 -2025.304886 0.0202 MDMin: 138 13:13:59 -2025.304906 0.0103 MDMin: 139 13:14:01 -2025.304937 0.0151 MDMin: 140 13:14:03 -2025.304973 0.0291 MDMin: 141 13:14:05 -2025.304995 0.0245 MDMin: 142 13:14:07 -2025.305010 0.0079 MDMin: 143 13:14:09 -2025.305038 0.0110 MDMin: 144 13:14:11 -2025.305074 0.0250 MDMin: 145 13:14:13 -2025.305097 0.0311 MDMin: 146 13:14:15 -2025.305109 0.0048 MDMin: 147 13:14:16 -2025.305133 0.0067 MDMin: 148 13:14:19 -2025.305170 0.0182 MDMin: 149 13:14:21 -2025.305199 0.0393 MDMin: 150 13:14:23 -2025.305209 0.0060 MDMin: 151 13:14:25 -2025.305228 0.0065 MDMin: 152 13:14:27 -2025.305256 0.0155 MDMin: 153 13:14:29 -2025.305282 0.0336 MDMin: 154 13:14:31 -2025.305292 0.0102 MDMin: 155 13:14:33 -2025.305305 0.0068 MDMin: 156 13:14:35 -2025.305326 0.0125 MDMin: 157 13:14:37 -2025.305349 0.0263 MDMin: 158 13:14:39 -2025.305360 0.0162 MDMin: 159 13:14:40 -2025.305369 0.0051 MDMin: 160 13:14:42 -2025.305386 0.0079 MDMin: 161 13:14:44 -2025.305408 0.0198 MDMin: 162 13:14:46 -2025.305423 0.0262 MDMin: 163 13:14:48 -2025.305429 0.0024 MDMin: 164 13:14:50 -2025.305444 0.0026 MDMin: 165 13:14:52 -2025.305468 0.0078 MDMin: 166 13:14:54 -2025.305493 0.0300 MDMin: 167 13:14:56 -2025.305502 0.0197 MDMin: 168 13:14:58 -2025.305506 0.0032 MDMin: 169 13:15:00 -2025.305519 0.0055 MDMin: 170 13:15:02 -2025.305537 0.0158 MDMin: 171 13:15:03 -2025.305549 0.0267 MDMin: 172 13:15:05 -2025.305553 0.0021 MDMin: 173 13:15:07 -2025.305565 0.0021 MDMin: 174 13:15:09 -2025.305583 0.0020 MDMin: 175 13:15:11 -2025.305606 0.0028 MDMin: 176 13:15:13 -2025.305633 0.0186 MDMin: 177 13:15:15 -2025.305642 0.0360 MDMin: 178 13:15:17 -2025.305645 0.0059 MDMin: 179 13:15:19 -2025.305655 0.0146 MDMin: 180 13:15:21 -2025.305661 0.0140 MDMin: 181 13:15:23 -2025.305664 0.0018 MDMin: 182 13:15:24 -2025.305671 0.0018 MDMin: 183 13:15:26 -2025.305683 0.0043 MDMin: 184 13:15:28 -2025.305696 0.0182 MDMin: 185 13:15:30 -2025.305700 0.0179 MDMin: 186 13:15:32 -2025.305702 0.0029 MDMin: 187 13:15:34 -2025.305709 0.0054 MDMin: 188 13:15:36 -2025.305716 0.0136 MDMin: 189 13:15:38 -2025.305720 0.0120 MDMin: 190 13:15:40 -2025.305722 0.0016 MDMin: 191 13:15:42 -2025.305728 0.0016 MDMin: 192 13:15:44 -2025.305736 0.0017 MDMin: 193 13:15:46 -2025.305747 0.0083 MDMin: 194 13:15:48 -2025.305754 0.0268 MDMin: 195 13:15:49 -2025.305755 0.0040 MDMin: 196 13:15:51 -2025.305761 0.0099 MDMin: 197 13:15:53 -2025.305764 0.0118 MDMin: 198 13:15:55 -2025.305765 0.0014 MDMin: 199 13:15:57 -2025.305769 0.0014 MDMin: 200 13:15:59 -2025.305775 0.0044 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2025.305761 Iterations: 17 Function evaluations: 34 Formation Energy: 0.11259496431148364 Migration Energy: 0.7365477539633503 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.7229526638088828, 2.671582837768028] [5, 0.7310107974119546, 1.5869514975097445] [6, 0.7365477539633503, 0.11259496431148364] [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: [0.7229526638088828, 0.7310107974119546] Fitting Results: (array([ 0.73946523, -1.05680441]), 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: [0.7310107974119546, 0.7365477539633503] Fitting Results: (array([ 0.74415346, -1.64283326]), 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: [0.7229526638088828, 0.7310107974119546, 0.7365477539633503] Fitting Results: (array([ 0.74152717, -1.20583034]), array([1.19126981e-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: [2.671582837768028, 1.5869514975097445] Fitting Results: (array([ 0.44897763, 142.24673315]), 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: [1.5869514975097445, 0.11259496431148364] Fitting Results: (array([ -1.91262005, 437.44644392]), 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: [2.671582837768028, 1.5869514975097445, 0.11259496431148364] Fitting Results: (array([ -0.58967904, 217.31541022]), array([0.30227622]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.7441534635119709, 0.002626295278157942] Vacancy Formation Energy: [-1.9126200538179938, 1.3229410107886976] 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" 0.7441534635119709 "source-unit" "eV" "source-std-uncert-value" 0.002626295278157942 } "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" 4.0505223214626325 "source-unit" "angstrom" } "host-b" { "source-value" 4.0505223214626325 "source-unit" "angstrom" } "host-c" { "source-value" 4.0505223214626325 "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" [ "Au" ] } } { "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" -1.9126200538179938 "source-unit" "eV" "source-std-uncert-value" 1.3229410107886976 } "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" 4.0505223214626325 "source-unit" "angstrom" } "host-b" { "source-value" 4.0505223214626325 "source-unit" "angstrom" } "host-c" { "source-value" 4.0505223214626325 "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" [ "Au" ] } "reservoir-cohesive-potential-energy" { "source-value" -14.477869557902133 "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" 4.0505223214626325 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.0505223214626325 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.0505223214626325 "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" [ "Au" ] } } ]