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 Pair_Morse_Shifted_GirifalcoWeizer_LowCutoff_Cu__MO_673777079812_001 fcc [3.65334406495] 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 22:59:01 -829.894117 2.8086 MDMin: 1 22:59:01 -830.443405 1.7239 MDMin: 2 22:59:01 -830.918579 0.4464 MDMin: 3 22:59:01 -831.020171 0.3981 MDMin: 4 22:59:01 -831.065755 0.1906 MDMin: 5 22:59:01 -831.090898 0.1961 MDMin: 6 22:59:01 -831.106472 0.1321 MDMin: 7 22:59:02 -831.117593 0.1124 MDMin: 8 22:59:02 -831.125727 0.0758 MDMin: 9 22:59:02 -831.132027 0.0812 MDMin: 10 22:59:02 -831.137264 0.0870 MDMin: 11 22:59:02 -831.141478 0.0668 MDMin: 12 22:59:02 -831.144304 0.0536 MDMin: 13 22:59:02 -831.147178 0.0582 MDMin: 14 22:59:02 -831.149786 0.0676 MDMin: 15 22:59:03 -831.151718 0.0565 MDMin: 16 22:59:03 -831.153409 0.0406 MDMin: 17 22:59:03 -831.155290 0.0464 MDMin: 18 22:59:03 -831.157204 0.0434 MDMin: 19 22:59:03 -831.158696 0.0464 MDMin: 20 22:59:03 -831.159954 0.0340 MDMin: 21 22:59:03 -831.161374 0.0350 MDMin: 22 22:59:04 -831.162808 0.0385 MDMin: 23 22:59:04 -831.163895 0.0382 MDMin: 24 22:59:04 -831.164775 0.0329 MDMin: 25 22:59:04 -831.165787 0.0269 MDMin: 26 22:59:04 -831.166859 0.0335 MDMin: 27 22:59:04 -831.167681 0.0332 MDMin: 28 22:59:04 -831.168296 0.0250 MDMin: 29 22:59:04 -831.169020 0.0225 MDMin: 30 22:59:05 -831.169850 0.0289 MDMin: 31 22:59:05 -831.170504 0.0289 MDMin: 32 22:59:05 -831.170968 0.0219 MDMin: 33 22:59:05 -831.171506 0.0199 MDMin: 34 22:59:05 -831.172150 0.0240 MDMin: 35 22:59:05 -831.172697 0.0249 MDMin: 36 22:59:05 -831.173040 0.0226 MDMin: 37 22:59:05 -831.173455 0.0242 MDMin: 38 22:59:05 -831.173972 0.0253 MDMin: 39 22:59:05 -831.174508 0.0209 MDMin: 40 22:59:06 -831.174823 0.0203 MDMin: 41 22:59:06 -831.175134 0.0189 MDMin: 42 22:59:06 -831.175557 0.0187 MDMin: 43 22:59:06 -831.175962 0.0177 MDMin: 44 22:59:06 -831.176215 0.0161 MDMin: 45 22:59:06 -831.176419 0.0227 MDMin: 46 22:59:06 -831.176696 0.0247 MDMin: 47 22:59:06 -831.177002 0.0201 MDMin: 48 22:59:06 -831.177213 0.0150 MDMin: 49 22:59:07 -831.177340 0.0110 MDMin: 50 22:59:07 -831.177525 0.0108 MDMin: 51 22:59:07 -831.177758 0.0111 MDMin: 52 22:59:07 -831.177935 0.0144 MDMin: 53 22:59:07 -831.178018 0.0167 MDMin: 54 22:59:07 -831.178144 0.0093 MDMin: 55 22:59:07 -831.178314 0.0202 MDMin: 56 22:59:07 -831.178455 0.0129 MDMin: 57 22:59:07 -831.178514 0.0079 MDMin: 58 22:59:08 -831.178594 0.0122 MDMin: 59 22:59:08 -831.178705 0.0080 MDMin: 60 22:59:08 -831.178810 0.0186 MDMin: 61 22:59:08 -831.178858 0.0142 MDMin: 62 22:59:08 -831.178904 0.0190 MDMin: 63 22:59:08 -831.178973 0.0134 MDMin: 64 22:59:08 -831.179051 0.0130 MDMin: 65 22:59:09 -831.179097 0.0084 MDMin: 66 22:59:09 -831.179123 0.0114 MDMin: 67 22:59:09 -831.179168 0.0111 MDMin: 68 22:59:09 -831.179230 0.0134 MDMin: 69 22:59:09 -831.179282 0.0117 MDMin: 70 22:59:09 -831.179301 0.0090 MDMin: 71 22:59:09 -831.179326 0.0108 MDMin: 72 22:59:09 -831.179362 0.0091 MDMin: 73 22:59:09 -831.179397 0.0055 MDMin: 74 22:59:09 -831.179413 0.0105 MDMin: 75 22:59:09 -831.179427 0.0041 MDMin: 76 22:59:10 -831.179450 0.0039 MDMin: 77 22:59:10 -831.179477 0.0038 MDMin: 78 22:59:10 -831.179494 0.0048 MDMin: 79 22:59:10 -831.179502 0.0031 MDMin: 80 22:59:10 -831.179518 0.0051 MDMin: 81 22:59:10 -831.179540 0.0098 MDMin: 82 22:59:10 -831.179564 0.0093 MDMin: 83 22:59:10 -831.179579 0.0111 MDMin: 84 22:59:10 -831.179582 0.0039 MDMin: 85 22:59:11 -831.179593 0.0025 MDMin: 86 22:59:11 -831.179606 0.0052 MDMin: 87 22:59:11 -831.179616 0.0053 MDMin: 88 22:59:11 -831.179620 0.0017 MDMin: 89 22:59:11 -831.179627 0.0017 MDMin: 90 22:59:11 -831.179636 0.0018 MDMin: 91 22:59:11 -831.179646 0.0029 MDMin: 92 22:59:11 -831.179649 0.0014 MDMin: 93 22:59:11 -831.179652 0.0013 MDMin: 94 22:59:11 -831.179658 0.0180 MDMin: 95 22:59:12 -831.179664 0.0049 MDMin: 96 22:59:12 -831.179668 0.0049 MDMin: 97 22:59:12 -831.179671 0.0179 MDMin: 98 22:59:12 -831.179674 0.0069 MDMin: 99 22:59:12 -831.179679 0.0034 MDMin: 100 22:59:12 -831.179683 0.0020 MDMin: 101 22:59:12 -831.179685 0.0015 MDMin: 102 22:59:12 -831.179688 0.0013 MDMin: 103 22:59:12 -831.179691 0.0011 MDMin: 104 22:59:12 -831.179696 0.0014 MDMin: 105 22:59:12 -831.179698 0.0012 MDMin: 106 22:59:13 -831.179699 0.0008 Optimization terminated successfully. Current function value: 831.175058 Iterations: 15 Function evaluations: 30 Formation Energy: 3.02488232203 Migration Energy: 0.718272707071 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 22:59:16 -1628.795814 2.8113 MDMin: 1 22:59:16 -1629.346028 1.7244 MDMin: 2 22:59:16 -1629.821456 0.4468 MDMin: 3 22:59:16 -1629.922956 0.3982 MDMin: 4 22:59:16 -1629.968477 0.1903 MDMin: 5 22:59:17 -1629.993518 0.1958 MDMin: 6 22:59:17 -1630.008939 0.1332 MDMin: 7 22:59:18 -1630.019831 0.1139 MDMin: 8 22:59:18 -1630.027574 0.0757 MDMin: 9 22:59:18 -1630.033449 0.0756 MDMin: 10 22:59:19 -1630.038200 0.0683 MDMin: 11 22:59:19 -1630.041891 0.0646 MDMin: 12 22:59:20 -1630.044380 0.0517 MDMin: 13 22:59:20 -1630.046934 0.0561 MDMin: 14 22:59:20 -1630.049210 0.0602 MDMin: 15 22:59:20 -1630.050864 0.0480 MDMin: 16 22:59:21 -1630.052373 0.0352 MDMin: 17 22:59:21 -1630.054139 0.0420 MDMin: 18 22:59:21 -1630.055853 0.0403 MDMin: 19 22:59:21 -1630.057202 0.0424 MDMin: 20 22:59:22 -1630.058352 0.0308 MDMin: 21 22:59:22 -1630.059665 0.0321 MDMin: 22 22:59:22 -1630.061017 0.0369 MDMin: 23 22:59:22 -1630.062061 0.0377 MDMin: 24 22:59:23 -1630.062893 0.0270 MDMin: 25 22:59:23 -1630.063868 0.0249 MDMin: 26 22:59:23 -1630.064952 0.0321 MDMin: 27 22:59:24 -1630.065820 0.0346 MDMin: 28 22:59:24 -1630.066456 0.0241 MDMin: 29 22:59:24 -1630.067184 0.0204 MDMin: 30 22:59:24 -1630.068024 0.0275 MDMin: 31 22:59:25 -1630.068741 0.0313 MDMin: 32 22:59:25 -1630.069251 0.0220 MDMin: 33 22:59:25 -1630.069803 0.0181 MDMin: 34 22:59:25 -1630.070464 0.0238 MDMin: 35 22:59:26 -1630.071070 0.0262 MDMin: 36 22:59:26 -1630.071479 0.0202 MDMin: 37 22:59:26 -1630.071881 0.0163 MDMin: 38 22:59:26 -1630.072378 0.0187 MDMin: 39 22:59:27 -1630.072876 0.0222 MDMin: 40 22:59:27 -1630.073225 0.0194 MDMin: 41 22:59:27 -1630.073516 0.0144 MDMin: 42 22:59:27 -1630.073888 0.0143 MDMin: 43 22:59:28 -1630.074302 0.0228 MDMin: 44 22:59:28 -1630.074615 0.0201 MDMin: 45 22:59:28 -1630.074842 0.0134 MDMin: 46 22:59:28 -1630.075127 0.0227 MDMin: 47 22:59:29 -1630.075469 0.0157 MDMin: 48 22:59:29 -1630.075754 0.0191 MDMin: 49 22:59:29 -1630.075926 0.0117 MDMin: 50 22:59:30 -1630.076132 0.0115 MDMin: 51 22:59:30 -1630.076399 0.0127 MDMin: 52 22:59:30 -1630.076644 0.0173 MDMin: 53 22:59:30 -1630.076789 0.0112 MDMin: 54 22:59:31 -1630.076933 0.0101 MDMin: 55 22:59:31 -1630.077129 0.0099 MDMin: 56 22:59:31 -1630.077337 0.0144 MDMin: 57 22:59:31 -1630.077482 0.0128 MDMin: 58 22:59:31 -1630.077585 0.0087 MDMin: 59 22:59:31 -1630.077732 0.0083 MDMin: 60 22:59:32 -1630.077914 0.0180 MDMin: 61 22:59:32 -1630.078053 0.0143 MDMin: 62 22:59:32 -1630.078125 0.0188 MDMin: 63 22:59:33 -1630.078230 0.0142 MDMin: 64 22:59:33 -1630.078372 0.0133 MDMin: 65 22:59:33 -1630.078500 0.0131 MDMin: 66 22:59:33 -1630.078560 0.0091 MDMin: 67 22:59:34 -1630.078628 0.0209 MDMin: 68 22:59:34 -1630.078725 0.0207 MDMin: 69 22:59:34 -1630.078827 0.0107 MDMin: 70 22:59:34 -1630.078889 0.0091 MDMin: 71 22:59:34 -1630.078932 0.0073 MDMin: 72 22:59:35 -1630.078999 0.0103 MDMin: 73 22:59:35 -1630.079085 0.0102 MDMin: 74 22:59:35 -1630.079152 0.0101 MDMin: 75 22:59:36 -1630.079183 0.0051 MDMin: 76 22:59:36 -1630.079230 0.0050 MDMin: 77 22:59:36 -1630.079296 0.0109 MDMin: 78 22:59:36 -1630.079356 0.0108 MDMin: 79 22:59:37 -1630.079384 0.0105 MDMin: 80 22:59:37 -1630.079414 0.0052 MDMin: 81 22:59:37 -1630.079458 0.0046 MDMin: 82 22:59:37 -1630.079506 0.0094 MDMin: 83 22:59:38 -1630.079534 0.0094 MDMin: 84 22:59:38 -1630.079553 0.0094 MDMin: 85 22:59:38 -1630.079584 0.0040 MDMin: 86 22:59:38 -1630.079626 0.0048 MDMin: 87 22:59:38 -1630.079661 0.0084 MDMin: 88 22:59:39 -1630.079674 0.0051 MDMin: 89 22:59:39 -1630.079696 0.0032 MDMin: 90 22:59:39 -1630.079728 0.0034 MDMin: 91 22:59:39 -1630.079759 0.0072 MDMin: 92 22:59:40 -1630.079771 0.0033 MDMin: 93 22:59:40 -1630.079783 0.0028 MDMin: 94 22:59:40 -1630.079803 0.0026 MDMin: 95 22:59:40 -1630.079828 0.0041 MDMin: 96 22:59:40 -1630.079846 0.0058 MDMin: 97 22:59:41 -1630.079852 0.0049 MDMin: 98 22:59:41 -1630.079867 0.0096 MDMin: 99 22:59:42 -1630.079888 0.0053 MDMin: 100 22:59:42 -1630.079911 0.0128 MDMin: 101 22:59:42 -1630.079922 0.0076 MDMin: 102 22:59:42 -1630.079926 0.0047 MDMin: 103 22:59:42 -1630.079938 0.0025 MDMin: 104 22:59:43 -1630.079954 0.0031 MDMin: 105 22:59:43 -1630.079971 0.0092 MDMin: 106 22:59:43 -1630.079983 0.0042 MDMin: 107 22:59:43 -1630.079989 0.0018 MDMin: 108 22:59:43 -1630.080000 0.0016 MDMin: 109 22:59:44 -1630.080014 0.0015 MDMin: 110 22:59:44 -1630.080032 0.0082 MDMin: 111 22:59:44 -1630.080049 0.0046 MDMin: 112 22:59:44 -1630.080052 0.0020 MDMin: 113 22:59:44 -1630.080061 0.0145 MDMin: 114 22:59:45 -1630.080067 0.0058 MDMin: 115 22:59:45 -1630.080073 0.0039 MDMin: 116 22:59:45 -1630.080080 0.0026 MDMin: 117 22:59:45 -1630.080086 0.0023 MDMin: 118 22:59:46 -1630.080091 0.0019 MDMin: 119 22:59:46 -1630.080095 0.0017 MDMin: 120 22:59:46 -1630.080100 0.0146 MDMin: 121 22:59:46 -1630.080105 0.0042 MDMin: 122 22:59:47 -1630.080110 0.0036 MDMin: 123 22:59:47 -1630.080114 0.0027 MDMin: 124 22:59:47 -1630.080118 0.0020 MDMin: 125 22:59:48 -1630.080122 0.0018 MDMin: 126 22:59:48 -1630.080126 0.0016 MDMin: 127 22:59:48 -1630.080130 0.0017 MDMin: 128 22:59:48 -1630.080133 0.0014 MDMin: 129 22:59:49 -1630.080136 0.0013 MDMin: 130 22:59:49 -1630.080140 0.0015 MDMin: 131 22:59:49 -1630.080143 0.0016 MDMin: 132 22:59:49 -1630.080146 0.0013 MDMin: 133 22:59:49 -1630.080148 0.0011 MDMin: 134 22:59:50 -1630.080152 0.0013 MDMin: 135 22:59:50 -1630.080155 0.0013 MDMin: 136 22:59:50 -1630.080157 0.0012 MDMin: 137 22:59:50 -1630.080159 0.0009 Optimization terminated successfully. Current function value: 1630.075464 Iterations: 15 Function evaluations: 30 Formation Energy: 3.02369586004 Migration Energy: 0.721186525492 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 22:59:54 -2820.600204 2.8127 MDMin: 1 22:59:55 -2821.150937 1.7247 MDMin: 2 22:59:55 -2821.626484 0.4471 MDMin: 3 22:59:55 -2821.727985 0.3987 MDMin: 4 22:59:56 -2821.773618 0.1903 MDMin: 5 22:59:56 -2821.798593 0.1963 MDMin: 6 22:59:56 -2821.813978 0.1329 MDMin: 7 22:59:56 -2821.824886 0.1137 MDMin: 8 22:59:57 -2821.832609 0.0746 MDMin: 9 22:59:57 -2821.838514 0.0739 MDMin: 10 22:59:57 -2821.843199 0.0834 MDMin: 11 22:59:58 -2821.846592 0.0574 MDMin: 12 22:59:58 -2821.848964 0.0482 MDMin: 13 22:59:58 -2821.851491 0.0520 MDMin: 14 22:59:59 -2821.853676 0.0648 MDMin: 15 22:59:59 -2821.855232 0.0441 MDMin: 16 22:59:59 -2821.856703 0.0337 MDMin: 17 22:59:59 -2821.858385 0.0425 MDMin: 18 23:00:00 -2821.859941 0.0394 MDMin: 19 23:00:00 -2821.861105 0.0376 MDMin: 20 23:00:00 -2821.862181 0.0287 MDMin: 21 23:00:01 -2821.863428 0.0318 MDMin: 22 23:00:01 -2821.864642 0.0345 MDMin: 23 23:00:01 -2821.865523 0.0319 MDMin: 24 23:00:02 -2821.866284 0.0254 MDMin: 25 23:00:02 -2821.867197 0.0240 MDMin: 26 23:00:02 -2821.868143 0.0301 MDMin: 27 23:00:02 -2821.868850 0.0277 MDMin: 28 23:00:03 -2821.869415 0.0210 MDMin: 29 23:00:03 -2821.870117 0.0206 MDMin: 30 23:00:03 -2821.870894 0.0254 MDMin: 31 23:00:04 -2821.871504 0.0263 MDMin: 32 23:00:04 -2821.871939 0.0185 MDMin: 33 23:00:04 -2821.872466 0.0166 MDMin: 34 23:00:05 -2821.873094 0.0238 MDMin: 35 23:00:05 -2821.873618 0.0220 MDMin: 36 23:00:05 -2821.873967 0.0169 MDMin: 37 23:00:06 -2821.874386 0.0167 MDMin: 38 23:00:06 -2821.874901 0.0175 MDMin: 39 23:00:06 -2821.875364 0.0195 MDMin: 40 23:00:06 -2821.875663 0.0150 MDMin: 41 23:00:07 -2821.875975 0.0132 MDMin: 42 23:00:07 -2821.876379 0.0204 MDMin: 43 23:00:08 -2821.876779 0.0215 MDMin: 44 23:00:08 -2821.877049 0.0168 MDMin: 45 23:00:08 -2821.877286 0.0127 MDMin: 46 23:00:09 -2821.877596 0.0121 MDMin: 47 23:00:10 -2821.877942 0.0217 MDMin: 48 23:00:10 -2821.878197 0.0146 MDMin: 49 23:00:11 -2821.878380 0.0114 MDMin: 50 23:00:11 -2821.878621 0.0106 MDMin: 51 23:00:12 -2821.878918 0.0108 MDMin: 52 23:00:12 -2821.879161 0.0141 MDMin: 53 23:00:13 -2821.879308 0.0101 MDMin: 54 23:00:14 -2821.879496 0.0094 MDMin: 55 23:00:14 -2821.879743 0.0097 MDMin: 56 23:00:14 -2821.879967 0.0129 MDMin: 57 23:00:15 -2821.880097 0.0124 MDMin: 58 23:00:15 -2821.880238 0.0114 MDMin: 59 23:00:16 -2821.880442 0.0121 MDMin: 60 23:00:16 -2821.880648 0.0108 MDMin: 61 23:00:17 -2821.880780 0.0083 MDMin: 62 23:00:17 -2821.880885 0.0182 MDMin: 63 23:00:18 -2821.881035 0.0094 MDMin: 64 23:00:18 -2821.881219 0.0178 MDMin: 65 23:00:19 -2821.881358 0.0093 MDMin: 66 23:00:19 -2821.881437 0.0075 MDMin: 67 23:00:20 -2821.881553 0.0069 MDMin: 68 23:00:20 -2821.881710 0.0192 MDMin: 69 23:00:21 -2821.881850 0.0097 MDMin: 70 23:00:22 -2821.881919 0.0199 MDMin: 71 23:00:22 -2821.882003 0.0088 MDMin: 72 23:00:23 -2821.882122 0.0129 MDMin: 73 23:00:23 -2821.882245 0.0077 MDMin: 74 23:00:24 -2821.882317 0.0125 MDMin: 75 23:00:25 -2821.882381 0.0096 MDMin: 76 23:00:25 -2821.882474 0.0100 MDMin: 77 23:00:25 -2821.882588 0.0096 MDMin: 78 23:00:26 -2821.882674 0.0100 MDMin: 79 23:00:26 -2821.882718 0.0083 MDMin: 80 23:00:27 -2821.882786 0.0067 MDMin: 81 23:00:27 -2821.882883 0.0095 MDMin: 82 23:00:28 -2821.882974 0.0072 MDMin: 83 23:00:28 -2821.883014 0.0057 MDMin: 84 23:00:28 -2821.883058 0.0053 MDMin: 85 23:00:29 -2821.883125 0.0050 MDMin: 86 23:00:29 -2821.883202 0.0053 MDMin: 87 23:00:29 -2821.883251 0.0065 MDMin: 88 23:00:30 -2821.883278 0.0048 MDMin: 89 23:00:30 -2821.883328 0.0103 MDMin: 90 23:00:30 -2821.883399 0.0058 MDMin: 91 23:00:31 -2821.883469 0.0075 MDMin: 92 23:00:31 -2821.883495 0.0102 MDMin: 93 23:00:31 -2821.883520 0.0054 MDMin: 94 23:00:32 -2821.883564 0.0037 MDMin: 95 23:00:32 -2821.883621 0.0036 MDMin: 96 23:00:32 -2821.883664 0.0055 MDMin: 97 23:00:33 -2821.883680 0.0032 MDMin: 98 23:00:33 -2821.883713 0.0031 MDMin: 99 23:00:33 -2821.883763 0.0030 MDMin: 100 23:00:33 -2821.883822 0.0037 MDMin: 101 23:00:34 -2821.883853 0.0050 MDMin: 102 23:00:34 -2821.883860 0.0027 MDMin: 103 23:00:34 -2821.883887 0.0028 MDMin: 104 23:00:35 -2821.883907 0.0026 MDMin: 105 23:00:35 -2821.883924 0.0025 MDMin: 106 23:00:35 -2821.883945 0.0025 MDMin: 107 23:00:36 -2821.883969 0.0096 MDMin: 108 23:00:36 -2821.883988 0.0027 MDMin: 109 23:00:36 -2821.884002 0.0023 MDMin: 110 23:00:37 -2821.884019 0.0022 MDMin: 111 23:00:37 -2821.884040 0.0023 MDMin: 112 23:00:38 -2821.884058 0.0023 MDMin: 113 23:00:38 -2821.884070 0.0021 MDMin: 114 23:00:39 -2821.884083 0.0085 MDMin: 115 23:00:39 -2821.884100 0.0024 MDMin: 116 23:00:39 -2821.884117 0.0044 MDMin: 117 23:00:40 -2821.884128 0.0024 MDMin: 118 23:00:40 -2821.884139 0.0018 MDMin: 119 23:00:40 -2821.884153 0.0084 MDMin: 120 23:00:41 -2821.884176 0.0024 MDMin: 121 23:00:41 -2821.884190 0.0029 MDMin: 122 23:00:41 -2821.884200 0.0018 MDMin: 123 23:00:42 -2821.884212 0.0018 MDMin: 124 23:00:42 -2821.884226 0.0146 MDMin: 125 23:00:43 -2821.884237 0.0096 MDMin: 126 23:00:43 -2821.884245 0.0038 MDMin: 127 23:00:44 -2821.884255 0.0147 MDMin: 128 23:00:44 -2821.884266 0.0042 MDMin: 129 23:00:45 -2821.884276 0.0038 MDMin: 130 23:00:45 -2821.884284 0.0029 MDMin: 131 23:00:45 -2821.884291 0.0021 MDMin: 132 23:00:46 -2821.884300 0.0020 MDMin: 133 23:00:46 -2821.884309 0.0017 MDMin: 134 23:00:47 -2821.884316 0.0014 MDMin: 135 23:00:47 -2821.884322 0.0015 MDMin: 136 23:00:47 -2821.884330 0.0014 MDMin: 137 23:00:48 -2821.884338 0.0015 MDMin: 138 23:00:48 -2821.884345 0.0092 MDMin: 139 23:00:48 -2821.884350 0.0035 MDMin: 140 23:00:49 -2821.884356 0.0021 MDMin: 141 23:00:49 -2821.884364 0.0013 MDMin: 142 23:00:49 -2821.884370 0.0014 MDMin: 143 23:00:50 -2821.884374 0.0012 MDMin: 144 23:00:50 -2821.884379 0.0012 MDMin: 145 23:00:50 -2821.884386 0.0012 MDMin: 146 23:00:51 -2821.884392 0.0014 MDMin: 147 23:00:51 -2821.884396 0.0011 MDMin: 148 23:00:51 -2821.884400 0.0011 MDMin: 149 23:00:52 -2821.884406 0.0011 MDMin: 150 23:00:52 -2821.884411 0.0012 MDMin: 151 23:00:52 -2821.884415 0.0011 MDMin: 152 23:00:52 -2821.884418 0.0010 MDMin: 153 23:00:53 -2821.884423 0.0010 Optimization terminated successfully. Current function value: 2821.879697 Iterations: 15 Function evaluations: 30 Formation Energy: 3.02336223193 Migration Energy: 0.72210824634 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.7182727070709234, 3.0248823220345002] [5, 0.7211865254921577, 3.023695860039197] [6, 0.7221082463402126, 3.0233622319265123] [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: [0.7182727070709234, 0.7211865254921577] Fitting Results: (array([ 0.72424365, -0.38214012]), 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: [0.7211865254921577, 0.7221082463402126] Fitting Results: (array([ 0.72337435, -0.27347761]), 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: [0.7182727070709234, 0.7211865254921577, 0.7221082463402126] Fitting Results: (array([ 0.72386132, -0.35450747]), array([4.09573239e-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: [3.0248823220345002, 3.023695860039197] Fitting Results: (array([3.02245105, 0.15560157]), 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: [3.023695860039197, 3.0233622319265123] Fitting Results: (array([3.02290395, 0.09898856]), 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: [3.0248823220345002, 3.023695860039197, 3.0233622319265123] Fitting Results: (array([3.02265024, 0.141205 ]), array([1.11174366e-08]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.7233743464062223, 0.00048799531521900516] Vacancy Formation Energy: [3.0229039515519456, 0.00025469308734355525] FIRE Uncertainty: 2.23348865802e-05 [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" 0.7233743464062223 "source-unit" "eV" "source-std-uncert-value" 0.00048799531521900516 } "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" 3.65334406495 "source-unit" "angstrom" } "host-b" { "source-value" 3.65334406495 "source-unit" "angstrom" } "host-c" { "source-value" 3.65334406495 "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" 3.0229039515519456 "source-unit" "eV" "source-std-uncert-value" 0.00025469308734355525 } "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" 3.65334406495 "source-unit" "angstrom" } "host-b" { "source-value" 3.65334406495 "source-unit" "angstrom" } "host-c" { "source-value" 3.65334406495 "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" -13.09675628241215 "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" 3.65334406495 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.65334406495 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.65334406495 "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" ] } } ]