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 Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Cu__MO_673777079812_004 fcc [3.653344042599202] 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 11:58:06 -829.894487 2.8079 MDMin: 1 11:58:07 -830.443549 1.7235 MDMin: 2 11:58:07 -830.918606 0.4461 MDMin: 3 11:58:08 -831.020176 0.3978 MDMin: 4 11:58:09 -831.065749 0.1905 MDMin: 5 11:58:09 -831.090901 0.1961 MDMin: 6 11:58:10 -831.106463 0.1321 MDMin: 7 11:58:11 -831.117585 0.1123 MDMin: 8 11:58:11 -831.125719 0.0786 MDMin: 9 11:58:12 -831.132018 0.0873 MDMin: 10 11:58:13 -831.137256 0.0875 MDMin: 11 11:58:14 -831.141460 0.0686 MDMin: 12 11:58:15 -831.144246 0.0548 MDMin: 13 11:58:17 -831.147084 0.0570 MDMin: 14 11:58:18 -831.149670 0.0667 MDMin: 15 11:58:19 -831.151598 0.0563 MDMin: 16 11:58:20 -831.153290 0.0403 MDMin: 17 11:58:21 -831.155172 0.0461 MDMin: 18 11:58:22 -831.157091 0.0434 MDMin: 19 11:58:23 -831.158592 0.0462 MDMin: 20 11:58:24 -831.159858 0.0340 MDMin: 21 11:58:25 -831.161285 0.0346 MDMin: 22 11:58:25 -831.162727 0.0386 MDMin: 23 11:58:26 -831.163823 0.0376 MDMin: 24 11:58:27 -831.164709 0.0330 MDMin: 25 11:58:29 -831.165726 0.0265 MDMin: 26 11:58:29 -831.166804 0.0335 MDMin: 27 11:58:31 -831.167633 0.0331 MDMin: 28 11:58:32 -831.168253 0.0252 MDMin: 29 11:58:32 -831.168978 0.0222 MDMin: 30 11:58:33 -831.169810 0.0287 MDMin: 31 11:58:34 -831.170468 0.0283 MDMin: 32 11:58:35 -831.170936 0.0218 MDMin: 33 11:58:36 -831.171475 0.0198 MDMin: 34 11:58:37 -831.172119 0.0238 MDMin: 35 11:58:38 -831.172669 0.0242 MDMin: 36 11:58:39 -831.173015 0.0226 MDMin: 37 11:58:41 -831.173431 0.0242 MDMin: 38 11:58:42 -831.173946 0.0253 MDMin: 39 11:58:43 -831.174483 0.0204 MDMin: 40 11:58:44 -831.174800 0.0203 MDMin: 41 11:58:44 -831.175111 0.0189 MDMin: 42 11:58:46 -831.175534 0.0187 MDMin: 43 11:58:47 -831.175938 0.0170 MDMin: 44 11:58:48 -831.176193 0.0158 MDMin: 45 11:58:50 -831.176397 0.0227 MDMin: 46 11:58:51 -831.176674 0.0247 MDMin: 47 11:58:52 -831.176979 0.0201 MDMin: 48 11:58:53 -831.177190 0.0145 MDMin: 49 11:58:55 -831.177319 0.0110 MDMin: 50 11:58:56 -831.177504 0.0109 MDMin: 51 11:58:58 -831.177736 0.0110 MDMin: 52 11:58:59 -831.177913 0.0141 MDMin: 53 11:59:00 -831.177996 0.0166 MDMin: 54 11:59:02 -831.178123 0.0093 MDMin: 55 11:59:03 -831.178295 0.0201 MDMin: 56 11:59:04 -831.178437 0.0212 MDMin: 57 11:59:05 -831.178496 0.0124 MDMin: 58 11:59:06 -831.178578 0.0122 MDMin: 59 11:59:07 -831.178692 0.0081 MDMin: 60 11:59:08 -831.178797 0.0187 MDMin: 61 11:59:09 -831.178844 0.0142 MDMin: 62 11:59:10 -831.178893 0.0190 MDMin: 63 11:59:11 -831.178964 0.0134 MDMin: 64 11:59:11 -831.179041 0.0130 MDMin: 65 11:59:12 -831.179085 0.0087 MDMin: 66 11:59:13 -831.179112 0.0114 MDMin: 67 11:59:14 -831.179159 0.0112 MDMin: 68 11:59:15 -831.179220 0.0134 MDMin: 69 11:59:16 -831.179270 0.0115 MDMin: 70 11:59:17 -831.179288 0.0090 MDMin: 71 11:59:18 -831.179316 0.0108 MDMin: 72 11:59:19 -831.179354 0.0091 MDMin: 73 11:59:20 -831.179390 0.0061 MDMin: 74 11:59:21 -831.179405 0.0044 MDMin: 75 11:59:22 -831.179420 0.0101 MDMin: 76 11:59:24 -831.179444 0.0040 MDMin: 77 11:59:25 -831.179469 0.0052 MDMin: 78 11:59:26 -831.179485 0.0071 MDMin: 79 11:59:27 -831.179494 0.0034 MDMin: 80 11:59:29 -831.179509 0.0051 MDMin: 81 11:59:29 -831.179531 0.0098 MDMin: 82 11:59:30 -831.179550 0.0053 MDMin: 83 11:59:31 -831.179557 0.0026 MDMin: 84 11:59:33 -831.179564 0.0025 MDMin: 85 11:59:34 -831.179576 0.0024 MDMin: 86 11:59:35 -831.179589 0.0033 MDMin: 87 11:59:36 -831.179597 0.0029 MDMin: 88 11:59:38 -831.179601 0.0019 MDMin: 89 11:59:39 -831.179609 0.0018 MDMin: 90 11:59:40 -831.179620 0.0017 MDMin: 91 11:59:42 -831.179634 0.0028 MDMin: 92 11:59:43 -831.179638 0.0026 MDMin: 93 11:59:44 -831.179640 0.0015 MDMin: 94 11:59:45 -831.179645 0.0014 MDMin: 95 11:59:45 -831.179651 0.0018 MDMin: 96 11:59:47 -831.179655 0.0179 MDMin: 97 11:59:47 -831.179658 0.0086 MDMin: 98 11:59:48 -831.179662 0.0182 MDMin: 99 11:59:50 -831.179667 0.0045 MDMin: 100 11:59:51 -831.179671 0.0047 MDMin: 101 11:59:51 -831.179673 0.0021 MDMin: 102 11:59:51 -831.179676 0.0019 MDMin: 103 11:59:53 -831.179680 0.0015 MDMin: 104 11:59:53 -831.179683 0.0014 MDMin: 105 11:59:54 -831.179686 0.0011 MDMin: 106 11:59:55 -831.179688 0.0009 Optimization terminated successfully. Current function value: 831.175056 Iterations: 15 Function evaluations: 30 Formation Energy: 3.0248862374123746 Migration Energy: 0.7182705067867801 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 11:59:59 -1628.796241 2.8103 MDMin: 1 12:00:00 -1629.346165 1.7241 MDMin: 2 12:00:01 -1629.821461 0.4466 MDMin: 3 12:00:01 -1629.922948 0.3980 MDMin: 4 12:00:02 -1629.968455 0.1901 MDMin: 5 12:00:03 -1629.993508 0.1957 MDMin: 6 12:00:04 -1630.008909 0.1331 MDMin: 7 12:00:06 -1630.019800 0.1139 MDMin: 8 12:00:06 -1630.027547 0.0754 MDMin: 9 12:00:07 -1630.033424 0.0745 MDMin: 10 12:00:09 -1630.038178 0.0683 MDMin: 11 12:00:10 -1630.041850 0.0674 MDMin: 12 12:00:11 -1630.044350 0.0511 MDMin: 13 12:00:12 -1630.046930 0.0583 MDMin: 14 12:00:13 -1630.049223 0.0557 MDMin: 15 12:00:14 -1630.050881 0.0486 MDMin: 16 12:00:15 -1630.052393 0.0372 MDMin: 17 12:00:16 -1630.054166 0.0404 MDMin: 18 12:00:17 -1630.055887 0.0414 MDMin: 19 12:00:19 -1630.057236 0.0406 MDMin: 20 12:00:21 -1630.058383 0.0303 MDMin: 21 12:00:22 -1630.059697 0.0309 MDMin: 22 12:00:23 -1630.061049 0.0361 MDMin: 23 12:00:24 -1630.062090 0.0364 MDMin: 24 12:00:25 -1630.062919 0.0264 MDMin: 25 12:00:25 -1630.063893 0.0242 MDMin: 26 12:00:26 -1630.064977 0.0313 MDMin: 27 12:00:27 -1630.065842 0.0338 MDMin: 28 12:00:27 -1630.066474 0.0236 MDMin: 29 12:00:28 -1630.067201 0.0202 MDMin: 30 12:00:30 -1630.068041 0.0268 MDMin: 31 12:00:30 -1630.068757 0.0303 MDMin: 32 12:00:31 -1630.069264 0.0215 MDMin: 33 12:00:32 -1630.069815 0.0180 MDMin: 34 12:00:33 -1630.070477 0.0238 MDMin: 35 12:00:35 -1630.071082 0.0258 MDMin: 36 12:00:36 -1630.071488 0.0198 MDMin: 37 12:00:37 -1630.071889 0.0163 MDMin: 38 12:00:38 -1630.072387 0.0184 MDMin: 39 12:00:38 -1630.072885 0.0225 MDMin: 40 12:00:39 -1630.073232 0.0190 MDMin: 41 12:00:41 -1630.073522 0.0143 MDMin: 42 12:00:43 -1630.073895 0.0141 MDMin: 43 12:00:43 -1630.074309 0.0225 MDMin: 44 12:00:45 -1630.074622 0.0201 MDMin: 45 12:00:46 -1630.074847 0.0134 MDMin: 46 12:00:47 -1630.075133 0.0227 MDMin: 47 12:00:48 -1630.075476 0.0153 MDMin: 48 12:00:48 -1630.075762 0.0189 MDMin: 49 12:00:49 -1630.075932 0.0116 MDMin: 50 12:00:50 -1630.076138 0.0114 MDMin: 51 12:00:51 -1630.076405 0.0121 MDMin: 52 12:00:52 -1630.076652 0.0169 MDMin: 53 12:00:53 -1630.076795 0.0105 MDMin: 54 12:00:55 -1630.076939 0.0099 MDMin: 55 12:00:56 -1630.077135 0.0096 MDMin: 56 12:00:57 -1630.077343 0.0137 MDMin: 57 12:00:58 -1630.077489 0.0118 MDMin: 58 12:00:59 -1630.077591 0.0085 MDMin: 59 12:01:00 -1630.077738 0.0083 MDMin: 60 12:01:01 -1630.077920 0.0183 MDMin: 61 12:01:02 -1630.078060 0.0127 MDMin: 62 12:01:04 -1630.078132 0.0186 MDMin: 63 12:01:05 -1630.078236 0.0141 MDMin: 64 12:01:06 -1630.078379 0.0133 MDMin: 65 12:01:06 -1630.078508 0.0120 MDMin: 66 12:01:07 -1630.078568 0.0115 MDMin: 67 12:01:08 -1630.078634 0.0208 MDMin: 68 12:01:09 -1630.078730 0.0205 MDMin: 69 12:01:10 -1630.078832 0.0107 MDMin: 70 12:01:12 -1630.078894 0.0083 MDMin: 71 12:01:13 -1630.078935 0.0065 MDMin: 72 12:01:14 -1630.079002 0.0103 MDMin: 73 12:01:14 -1630.079089 0.0103 MDMin: 74 12:01:15 -1630.079159 0.0096 MDMin: 75 12:01:16 -1630.079190 0.0050 MDMin: 76 12:01:16 -1630.079235 0.0108 MDMin: 77 12:01:18 -1630.079300 0.0108 MDMin: 78 12:01:18 -1630.079361 0.0111 MDMin: 79 12:01:20 -1630.079389 0.0054 MDMin: 80 12:01:20 -1630.079417 0.0046 MDMin: 81 12:01:21 -1630.079459 0.0045 MDMin: 82 12:01:22 -1630.079508 0.0095 MDMin: 83 12:01:23 -1630.079538 0.0094 MDMin: 84 12:01:24 -1630.079556 0.0053 MDMin: 85 12:01:25 -1630.079586 0.0037 MDMin: 86 12:01:25 -1630.079629 0.0042 MDMin: 87 12:01:26 -1630.079668 0.0086 MDMin: 88 12:01:27 -1630.079681 0.0049 MDMin: 89 12:01:29 -1630.079700 0.0032 MDMin: 90 12:01:30 -1630.079728 0.0031 MDMin: 91 12:01:31 -1630.079757 0.0061 MDMin: 92 12:01:32 -1630.079772 0.0043 MDMin: 93 12:01:33 -1630.079782 0.0028 MDMin: 94 12:01:34 -1630.079800 0.0026 MDMin: 95 12:01:36 -1630.079827 0.0028 MDMin: 96 12:01:36 -1630.079852 0.0105 MDMin: 97 12:01:37 -1630.079860 0.0047 MDMin: 98 12:01:38 -1630.079869 0.0026 MDMin: 99 12:01:39 -1630.079884 0.0023 MDMin: 100 12:01:40 -1630.079902 0.0048 MDMin: 101 12:01:42 -1630.079914 0.0037 MDMin: 102 12:01:43 -1630.079919 0.0020 MDMin: 103 12:01:44 -1630.079930 0.0020 MDMin: 104 12:01:44 -1630.079946 0.0083 MDMin: 105 12:01:45 -1630.079965 0.0091 MDMin: 106 12:01:46 -1630.079984 0.0114 MDMin: 107 12:01:47 -1630.079989 0.0048 MDMin: 108 12:01:48 -1630.080000 0.0030 MDMin: 109 12:01:49 -1630.080009 0.0047 MDMin: 110 12:01:49 -1630.080016 0.0083 MDMin: 111 12:01:50 -1630.080028 0.0040 MDMin: 112 12:01:51 -1630.080039 0.0027 MDMin: 113 12:01:52 -1630.080050 0.0023 MDMin: 114 12:01:53 -1630.080057 0.0146 MDMin: 115 12:01:54 -1630.080061 0.0080 MDMin: 116 12:01:55 -1630.080068 0.0037 MDMin: 117 12:01:57 -1630.080076 0.0025 MDMin: 118 12:01:58 -1630.080083 0.0024 MDMin: 119 12:01:59 -1630.080086 0.0018 MDMin: 120 12:02:00 -1630.080091 0.0147 MDMin: 121 12:02:01 -1630.080097 0.0047 MDMin: 122 12:02:01 -1630.080104 0.0049 MDMin: 123 12:02:02 -1630.080108 0.0032 MDMin: 124 12:02:03 -1630.080111 0.0018 MDMin: 125 12:02:04 -1630.080115 0.0017 MDMin: 126 12:02:06 -1630.080121 0.0012 MDMin: 127 12:02:07 -1630.080126 0.0019 MDMin: 128 12:02:09 -1630.080128 0.0009 Optimization terminated successfully. Current function value: 1630.075453 Iterations: 15 Function evaluations: 30 Formation Energy: 3.023711571048352 Migration Energy: 0.7211819485542037 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:02:12 -2820.600507 2.8120 MDMin: 1 12:02:14 -2821.151052 1.7244 MDMin: 2 12:02:15 -2821.626506 0.4469 MDMin: 3 12:02:16 -2821.727987 0.3986 MDMin: 4 12:02:18 -2821.773608 0.1902 MDMin: 5 12:02:18 -2821.798588 0.1962 MDMin: 6 12:02:19 -2821.813967 0.1329 MDMin: 7 12:02:21 -2821.824981 0.1138 MDMin: 8 12:02:22 -2821.832677 0.0747 MDMin: 9 12:02:23 -2821.838570 0.0738 MDMin: 10 12:02:24 -2821.843242 0.0839 MDMin: 11 12:02:25 -2821.846625 0.0599 MDMin: 12 12:02:27 -2821.848995 0.0484 MDMin: 13 12:02:29 -2821.851519 0.0549 MDMin: 14 12:02:29 -2821.853698 0.0645 MDMin: 15 12:02:31 -2821.855255 0.0443 MDMin: 16 12:02:32 -2821.856727 0.0339 MDMin: 17 12:02:34 -2821.858407 0.0426 MDMin: 18 12:02:36 -2821.859962 0.0392 MDMin: 19 12:02:37 -2821.861126 0.0376 MDMin: 20 12:02:39 -2821.862202 0.0288 MDMin: 21 12:02:40 -2821.863448 0.0319 MDMin: 22 12:02:42 -2821.864659 0.0346 MDMin: 23 12:02:43 -2821.865539 0.0318 MDMin: 24 12:02:45 -2821.866301 0.0254 MDMin: 25 12:02:46 -2821.867212 0.0239 MDMin: 26 12:02:47 -2821.868156 0.0300 MDMin: 27 12:02:49 -2821.868860 0.0273 MDMin: 28 12:02:50 -2821.869426 0.0211 MDMin: 29 12:02:51 -2821.870128 0.0206 MDMin: 30 12:02:52 -2821.870902 0.0253 MDMin: 31 12:02:53 -2821.871510 0.0258 MDMin: 32 12:02:54 -2821.871945 0.0184 MDMin: 33 12:02:55 -2821.872473 0.0164 MDMin: 34 12:02:56 -2821.873099 0.0238 MDMin: 35 12:02:58 -2821.873622 0.0216 MDMin: 36 12:02:59 -2821.873970 0.0169 MDMin: 37 12:03:00 -2821.874390 0.0166 MDMin: 38 12:03:01 -2821.874903 0.0174 MDMin: 39 12:03:03 -2821.875366 0.0190 MDMin: 40 12:03:04 -2821.875664 0.0149 MDMin: 41 12:03:05 -2821.875977 0.0131 MDMin: 42 12:03:07 -2821.876380 0.0204 MDMin: 43 12:03:08 -2821.876780 0.0215 MDMin: 44 12:03:10 -2821.877049 0.0167 MDMin: 45 12:03:11 -2821.877286 0.0127 MDMin: 46 12:03:12 -2821.877596 0.0121 MDMin: 47 12:03:14 -2821.877942 0.0217 MDMin: 48 12:03:16 -2821.878196 0.0143 MDMin: 49 12:03:17 -2821.878378 0.0114 MDMin: 50 12:03:18 -2821.878620 0.0106 MDMin: 51 12:03:19 -2821.878916 0.0109 MDMin: 52 12:03:20 -2821.879158 0.0125 MDMin: 53 12:03:20 -2821.879305 0.0100 MDMin: 54 12:03:21 -2821.879494 0.0093 MDMin: 55 12:03:22 -2821.879741 0.0096 MDMin: 56 12:03:23 -2821.879964 0.0126 MDMin: 57 12:03:24 -2821.880093 0.0124 MDMin: 58 12:03:25 -2821.880235 0.0114 MDMin: 59 12:03:26 -2821.880440 0.0121 MDMin: 60 12:03:28 -2821.880646 0.0106 MDMin: 61 12:03:29 -2821.880776 0.0083 MDMin: 62 12:03:30 -2821.880881 0.0182 MDMin: 63 12:03:32 -2821.881033 0.0094 MDMin: 64 12:03:33 -2821.881216 0.0177 MDMin: 65 12:03:33 -2821.881353 0.0096 MDMin: 66 12:03:34 -2821.881432 0.0075 MDMin: 67 12:03:35 -2821.881549 0.0069 MDMin: 68 12:03:36 -2821.881707 0.0073 MDMin: 69 12:03:37 -2821.881845 0.0230 MDMin: 70 12:03:39 -2821.881914 0.0199 MDMin: 71 12:03:40 -2821.881999 0.0087 MDMin: 72 12:03:41 -2821.882120 0.0102 MDMin: 73 12:03:43 -2821.882242 0.0133 MDMin: 74 12:03:44 -2821.882312 0.0125 MDMin: 75 12:03:44 -2821.882378 0.0096 MDMin: 76 12:03:46 -2821.882472 0.0100 MDMin: 77 12:03:47 -2821.882585 0.0096 MDMin: 78 12:03:48 -2821.882667 0.0067 MDMin: 79 12:03:49 -2821.882711 0.0101 MDMin: 80 12:03:50 -2821.882781 0.0071 MDMin: 81 12:03:51 -2821.882878 0.0096 MDMin: 82 12:03:52 -2821.882967 0.0067 MDMin: 83 12:03:53 -2821.883006 0.0057 MDMin: 84 12:03:54 -2821.883052 0.0053 MDMin: 85 12:03:55 -2821.883121 0.0078 MDMin: 86 12:03:58 -2821.883196 0.0053 MDMin: 87 12:03:59 -2821.883241 0.0045 MDMin: 88 12:04:00 -2821.883270 0.0042 MDMin: 89 12:04:01 -2821.883320 0.0041 MDMin: 90 12:04:03 -2821.883390 0.0102 MDMin: 91 12:04:04 -2821.883451 0.0056 MDMin: 92 12:04:05 -2821.883474 0.0102 MDMin: 93 12:04:07 -2821.883507 0.0040 MDMin: 94 12:04:09 -2821.883557 0.0036 MDMin: 95 12:04:10 -2821.883609 0.0046 MDMin: 96 12:04:11 -2821.883635 0.0035 MDMin: 97 12:04:13 -2821.883654 0.0033 MDMin: 98 12:04:13 -2821.883689 0.0032 MDMin: 99 12:04:15 -2821.883737 0.0031 MDMin: 100 12:04:16 -2821.883776 0.0050 MDMin: 101 12:04:17 -2821.883791 0.0029 MDMin: 102 12:04:19 -2821.883816 0.0028 MDMin: 103 12:04:20 -2821.883853 0.0027 MDMin: 104 12:04:21 -2821.883892 0.0040 MDMin: 105 12:04:22 -2821.883909 0.0026 MDMin: 106 12:04:23 -2821.883920 0.0025 MDMin: 107 12:04:25 -2821.883944 0.0024 MDMin: 108 12:04:26 -2821.883978 0.0096 MDMin: 109 12:04:27 -2821.884013 0.0075 MDMin: 110 12:04:28 -2821.884026 0.0025 MDMin: 111 12:04:29 -2821.884035 0.0021 MDMin: 112 12:04:30 -2821.884053 0.0021 MDMin: 113 12:04:32 -2821.884081 0.0085 MDMin: 114 12:04:33 -2821.884115 0.0065 MDMin: 115 12:04:34 -2821.884138 0.0114 MDMin: 116 12:04:35 -2821.884143 0.0057 MDMin: 117 12:04:36 -2821.884159 0.0084 MDMin: 118 12:04:38 -2821.884180 0.0032 MDMin: 119 12:04:38 -2821.884191 0.0028 MDMin: 120 12:04:39 -2821.884203 0.0147 MDMin: 121 12:04:40 -2821.884218 0.0095 MDMin: 122 12:04:41 -2821.884230 0.0036 MDMin: 123 12:04:42 -2821.884239 0.0027 MDMin: 124 12:04:43 -2821.884247 0.0148 MDMin: 125 12:04:44 -2821.884258 0.0041 MDMin: 126 12:04:44 -2821.884269 0.0038 MDMin: 127 12:04:44 -2821.884278 0.0030 MDMin: 128 12:04:45 -2821.884284 0.0021 MDMin: 129 12:04:45 -2821.884293 0.0020 MDMin: 130 12:04:45 -2821.884303 0.0015 MDMin: 131 12:04:47 -2821.884311 0.0017 MDMin: 132 12:04:47 -2821.884317 0.0014 MDMin: 133 12:04:49 -2821.884323 0.0015 MDMin: 134 12:04:50 -2821.884332 0.0014 MDMin: 135 12:04:51 -2821.884340 0.0017 MDMin: 136 12:04:53 -2821.884345 0.0013 MDMin: 137 12:04:54 -2821.884350 0.0013 MDMin: 138 12:04:55 -2821.884358 0.0013 MDMin: 139 12:04:57 -2821.884365 0.0016 MDMin: 140 12:04:58 -2821.884370 0.0012 MDMin: 141 12:04:58 -2821.884374 0.0012 MDMin: 142 12:04:59 -2821.884380 0.0012 MDMin: 143 12:05:00 -2821.884387 0.0014 MDMin: 144 12:05:00 -2821.884391 0.0013 MDMin: 145 12:05:02 -2821.884395 0.0011 MDMin: 146 12:05:03 -2821.884400 0.0011 MDMin: 147 12:05:05 -2821.884406 0.0011 MDMin: 148 12:05:06 -2821.884411 0.0014 MDMin: 149 12:05:06 -2821.884414 0.0010 MDMin: 150 12:05:07 -2821.884418 0.0010 MDMin: 151 12:05:08 -2821.884423 0.0010 MDMin: 152 12:05:09 -2821.884428 0.0013 MDMin: 153 12:05:10 -2821.884431 0.0009 Optimization terminated successfully. Current function value: 2821.879706 Iterations: 15 Function evaluations: 30 Formation Energy: 3.0233845361644853 Migration Energy: 0.7220768959105044 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.7182705067867801, 3.0248862374123746] [5, 0.7211819485542037, 3.023711571048352] [6, 0.7220768959105044, 3.0233845361644853] [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: [0.7182705067867801, 0.7211819485542037] Fitting Results: (array([ 0.72423658, -0.38182843]), 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: [0.7211819485542037, 0.7220768959105044] Fitting Results: (array([ 0.72330622, -0.26553383]), 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: [0.7182705067867801, 0.7211819485542037, 0.7220768959105044] Fitting Results: (array([ 0.72382739, -0.35225495]), array([4.69127849e-08]), 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: [3.0248862374123746, 3.023711571048352] Fitting Results: (array([3.02247913, 0.15405461]), 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: [3.023711571048352, 3.0233845361644853] Fitting Results: (array([3.02293531, 0.09703233]), 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: [3.0248862374123746, 3.023711571048352, 3.0233845361644853] Fitting Results: (array([3.02267977, 0.13955396]), array([1.12787571e-08]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.7233062192021263, 0.0005211756203894469] Vacancy Formation Energy: [3.0229353124229106, 0.0002555460115236663] 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" 0.7233062192021263 "source-unit" "eV" "source-std-uncert-value" 0.0005211756203894469 } "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" 3.653344042599202 "source-unit" "angstrom" } "host-b" { "source-value" 3.653344042599202 "source-unit" "angstrom" } "host-c" { "source-value" 3.653344042599202 "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" 3.0229353124229106 "source-unit" "eV" "source-std-uncert-value" 0.0002555460115236663 } "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" 3.653344042599202 "source-unit" "angstrom" } "host-b" { "source-value" 3.653344042599202 "source-unit" "angstrom" } "host-c" { "source-value" 3.653344042599202 "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" -13.096756282412153 "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" 3.653344042599202 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.653344042599202 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.653344042599202 "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" ] } } ]