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 EAM_Dynamo_FoilesBaskesDaw_1986Universal3_Cu__MO_666348409573_004 fcc [3.614999935030937] 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 11:45:36 -900.114429 1.7226 MDMin: 1 11:45:36 -900.326462 1.2543 MDMin: 2 11:45:37 -900.599425 0.3386 MDMin: 3 11:45:37 -900.691319 0.1110 MDMin: 4 11:45:37 -900.713138 0.1546 MDMin: 5 11:45:37 -900.719905 0.0582 MDMin: 6 11:45:37 -900.724886 0.0550 MDMin: 7 11:45:37 -900.729532 0.0521 MDMin: 8 11:45:38 -900.733012 0.0714 MDMin: 9 11:45:38 -900.734778 0.0478 MDMin: 10 11:45:39 -900.735909 0.0311 MDMin: 11 11:45:39 -900.737240 0.0286 MDMin: 12 11:45:40 -900.738634 0.0387 MDMin: 13 11:45:41 -900.739701 0.0501 MDMin: 14 11:45:41 -900.740293 0.0240 MDMin: 15 11:45:42 -900.740924 0.0182 MDMin: 16 11:45:43 -900.741695 0.0223 MDMin: 17 11:45:43 -900.742474 0.0285 MDMin: 18 11:45:44 -900.743030 0.0280 MDMin: 19 11:45:44 -900.743372 0.0152 MDMin: 20 11:45:45 -900.743795 0.0135 MDMin: 21 11:45:46 -900.744314 0.0143 MDMin: 22 11:45:46 -900.744849 0.0199 MDMin: 23 11:45:47 -900.745152 0.0180 MDMin: 24 11:45:47 -900.745337 0.0113 MDMin: 25 11:45:48 -900.745609 0.0107 MDMin: 26 11:45:48 -900.745953 0.0107 MDMin: 27 11:45:49 -900.746330 0.0160 MDMin: 28 11:45:50 -900.746531 0.0171 MDMin: 29 11:45:51 -900.746600 0.0088 MDMin: 30 11:45:52 -900.746754 0.0080 MDMin: 31 11:45:52 -900.746940 0.0081 MDMin: 32 11:45:53 -900.747125 0.0118 MDMin: 33 11:45:54 -900.747236 0.0110 MDMin: 34 11:45:54 -900.747292 0.0065 MDMin: 35 11:45:55 -900.747379 0.0063 MDMin: 36 11:45:56 -900.747498 0.0057 MDMin: 37 11:45:56 -900.747640 0.0056 MDMin: 38 11:45:57 -900.747764 0.0104 MDMin: 39 11:45:58 -900.747820 0.0092 MDMin: 40 11:45:58 -900.747831 0.0056 MDMin: 41 11:45:59 -900.747865 0.0041 MDMin: 42 11:46:00 -900.747909 0.0042 MDMin: 43 11:46:01 -900.747957 0.0041 MDMin: 44 11:46:01 -900.748002 0.0060 MDMin: 45 11:46:02 -900.748028 0.0041 MDMin: 46 11:46:03 -900.748046 0.0033 MDMin: 47 11:46:03 -900.748069 0.0030 MDMin: 48 11:46:04 -900.748101 0.0030 MDMin: 49 11:46:04 -900.748130 0.0034 MDMin: 50 11:46:05 -900.748149 0.0039 MDMin: 51 11:46:05 -900.748156 0.0024 MDMin: 52 11:46:06 -900.748169 0.0022 MDMin: 53 11:46:07 -900.748188 0.0025 MDMin: 54 11:46:07 -900.748206 0.0036 MDMin: 55 11:46:08 -900.748225 0.0035 MDMin: 56 11:46:08 -900.748233 0.0017 MDMin: 57 11:46:08 -900.748240 0.0018 MDMin: 58 11:46:08 -900.748249 0.0020 MDMin: 59 11:46:08 -900.748261 0.0023 MDMin: 60 11:46:08 -900.748268 0.0032 MDMin: 61 11:46:09 -900.748272 0.0013 MDMin: 62 11:46:09 -900.748276 0.0015 MDMin: 63 11:46:10 -900.748284 0.0012 MDMin: 64 11:46:10 -900.748291 0.0014 MDMin: 65 11:46:11 -900.748300 0.0019 MDMin: 66 11:46:12 -900.748304 0.0010 MDMin: 67 11:46:12 -900.748307 0.0014 MDMin: 68 11:46:13 -900.748310 0.0017 MDMin: 69 11:46:13 -900.748315 0.0009 Optimization terminated successfully. Current function value: 900.744322 Iterations: 15 Function evaluations: 30 Formation Energy: 1.2847422756715332 Migration Energy: 0.6709361381140297 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 11:46:17 -1763.873790 1.7244 MDMin: 1 11:46:18 -1764.086249 1.2551 MDMin: 2 11:46:19 -1764.359497 0.3382 MDMin: 3 11:46:19 -1764.451322 0.1106 MDMin: 4 11:46:20 -1764.473065 0.1542 MDMin: 5 11:46:21 -1764.479872 0.0581 MDMin: 6 11:46:22 -1764.484753 0.0551 MDMin: 7 11:46:22 -1764.489157 0.0530 MDMin: 8 11:46:24 -1764.492255 0.0710 MDMin: 9 11:46:25 -1764.493706 0.0429 MDMin: 10 11:46:25 -1764.494784 0.0301 MDMin: 11 11:46:26 -1764.496005 0.0296 MDMin: 12 11:46:27 -1764.497216 0.0377 MDMin: 13 11:46:28 -1764.498090 0.0432 MDMin: 14 11:46:29 -1764.498641 0.0220 MDMin: 15 11:46:30 -1764.499263 0.0181 MDMin: 16 11:46:31 -1764.500011 0.0239 MDMin: 17 11:46:32 -1764.500745 0.0292 MDMin: 18 11:46:33 -1764.501263 0.0278 MDMin: 19 11:46:34 -1764.501628 0.0143 MDMin: 20 11:46:34 -1764.502073 0.0133 MDMin: 21 11:46:35 -1764.502606 0.0142 MDMin: 22 11:46:36 -1764.503148 0.0202 MDMin: 23 11:46:36 -1764.503479 0.0197 MDMin: 24 11:46:37 -1764.503710 0.0111 MDMin: 25 11:46:37 -1764.504026 0.0105 MDMin: 26 11:46:38 -1764.504412 0.0109 MDMin: 27 11:46:38 -1764.504812 0.0206 MDMin: 28 11:46:38 -1764.505041 0.0160 MDMin: 29 11:46:39 -1764.505179 0.0086 MDMin: 30 11:46:40 -1764.505391 0.0086 MDMin: 31 11:46:41 -1764.505666 0.0079 MDMin: 32 11:46:42 -1764.505988 0.0121 MDMin: 33 11:46:43 -1764.506205 0.0225 MDMin: 34 11:46:43 -1764.506278 0.0069 MDMin: 35 11:46:44 -1764.506423 0.0070 MDMin: 36 11:46:45 -1764.506613 0.0065 MDMin: 37 11:46:45 -1764.506829 0.0088 MDMin: 38 11:46:46 -1764.507009 0.0183 MDMin: 39 11:46:47 -1764.507058 0.0056 MDMin: 40 11:46:47 -1764.507147 0.0055 MDMin: 41 11:46:48 -1764.507274 0.0052 MDMin: 42 11:46:49 -1764.507418 0.0053 MDMin: 43 11:46:49 -1764.507566 0.0149 MDMin: 44 11:46:49 -1764.507631 0.0118 MDMin: 45 11:46:49 -1764.507648 0.0056 MDMin: 46 11:46:49 -1764.507691 0.0042 MDMin: 47 11:46:50 -1764.507751 0.0045 MDMin: 48 11:46:50 -1764.507817 0.0047 MDMin: 49 11:46:51 -1764.507874 0.0075 MDMin: 50 11:46:52 -1764.507907 0.0036 MDMin: 51 11:46:53 -1764.507939 0.0038 MDMin: 52 11:46:54 -1764.507978 0.0033 MDMin: 53 11:46:54 -1764.508026 0.0038 MDMin: 54 11:46:55 -1764.508066 0.0066 MDMin: 55 11:46:57 -1764.508088 0.0033 MDMin: 56 11:46:58 -1764.508109 0.0029 MDMin: 57 11:46:59 -1764.508137 0.0030 MDMin: 58 11:46:59 -1764.508171 0.0048 MDMin: 59 11:47:00 -1764.508197 0.0062 MDMin: 60 11:47:01 -1764.508213 0.0032 MDMin: 61 11:47:01 -1764.508228 0.0026 MDMin: 62 11:47:02 -1764.508249 0.0025 MDMin: 63 11:47:03 -1764.508274 0.0030 MDMin: 64 11:47:04 -1764.508293 0.0049 MDMin: 65 11:47:04 -1764.508305 0.0023 MDMin: 66 11:47:05 -1764.508318 0.0022 MDMin: 67 11:47:05 -1764.508333 0.0021 MDMin: 68 11:47:06 -1764.508351 0.0027 MDMin: 69 11:47:07 -1764.508366 0.0031 MDMin: 70 11:47:08 -1764.508373 0.0019 MDMin: 71 11:47:08 -1764.508383 0.0018 MDMin: 72 11:47:08 -1764.508394 0.0018 MDMin: 73 11:47:08 -1764.508408 0.0022 MDMin: 74 11:47:08 -1764.508420 0.0023 MDMin: 75 11:47:09 -1764.508426 0.0016 MDMin: 76 11:47:09 -1764.508433 0.0017 MDMin: 77 11:47:10 -1764.508441 0.0020 MDMin: 78 11:47:10 -1764.508452 0.0026 MDMin: 79 11:47:11 -1764.508460 0.0027 MDMin: 80 11:47:12 -1764.508466 0.0013 MDMin: 81 11:47:13 -1764.508471 0.0012 MDMin: 82 11:47:13 -1764.508477 0.0017 MDMin: 83 11:47:14 -1764.508484 0.0021 MDMin: 84 11:47:15 -1764.508490 0.0022 MDMin: 85 11:47:15 -1764.508493 0.0013 MDMin: 86 11:47:15 -1764.508497 0.0016 MDMin: 87 11:47:16 -1764.508502 0.0019 MDMin: 88 11:47:17 -1764.508508 0.0024 MDMin: 89 11:47:18 -1764.508513 0.0023 MDMin: 90 11:47:19 -1764.508516 0.0009 Optimization terminated successfully. Current function value: 1764.504496 Iterations: 15 Function evaluations: 30 Formation Energy: 1.2841969836117642 Migration Energy: 0.6713081458126453 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 11:47:21 -3052.435022 1.7221 MDMin: 1 11:47:21 -3052.647021 1.2535 MDMin: 2 11:47:22 -3052.919718 0.3376 MDMin: 3 11:47:23 -3053.011382 0.1104 MDMin: 4 11:47:24 -3053.033097 0.1542 MDMin: 5 11:47:25 -3053.039889 0.0581 MDMin: 6 11:47:26 -3053.044777 0.0550 MDMin: 7 11:47:27 -3053.049190 0.0528 MDMin: 8 11:47:28 -3053.052276 0.0711 MDMin: 9 11:47:30 -3053.053692 0.0425 MDMin: 10 11:47:30 -3053.054742 0.0296 MDMin: 11 11:47:31 -3053.055924 0.0291 MDMin: 12 11:47:32 -3053.057082 0.0372 MDMin: 13 11:47:32 -3053.057894 0.0417 MDMin: 14 11:47:33 -3053.058402 0.0206 MDMin: 15 11:47:34 -3053.058988 0.0175 MDMin: 16 11:47:35 -3053.059691 0.0233 MDMin: 17 11:47:36 -3053.060368 0.0286 MDMin: 18 11:47:37 -3053.060826 0.0260 MDMin: 19 11:47:38 -3053.061154 0.0135 MDMin: 20 11:47:39 -3053.061564 0.0125 MDMin: 21 11:47:40 -3053.062055 0.0136 MDMin: 22 11:47:41 -3053.062556 0.0198 MDMin: 23 11:47:42 -3053.062855 0.0189 MDMin: 24 11:47:44 -3053.063063 0.0102 MDMin: 25 11:47:44 -3053.063354 0.0097 MDMin: 26 11:47:45 -3053.063712 0.0103 MDMin: 27 11:47:46 -3053.064094 0.0203 MDMin: 28 11:47:47 -3053.064320 0.0175 MDMin: 29 11:47:47 -3053.064445 0.0077 MDMin: 30 11:47:48 -3053.064644 0.0078 MDMin: 31 11:47:48 -3053.064910 0.0072 MDMin: 32 11:47:48 -3053.065233 0.0107 MDMin: 33 11:47:48 -3053.065489 0.0240 MDMin: 34 11:47:49 -3053.065577 0.0065 MDMin: 35 11:47:49 -3053.065711 0.0060 MDMin: 36 11:47:49 -3053.065897 0.0061 MDMin: 37 11:47:50 -3053.066117 0.0059 MDMin: 38 11:47:51 -3053.066343 0.0114 MDMin: 39 11:47:52 -3053.066435 0.0084 MDMin: 40 11:47:53 -3053.066482 0.0049 MDMin: 41 11:47:54 -3053.066572 0.0049 MDMin: 42 11:47:55 -3053.066699 0.0045 MDMin: 43 11:47:56 -3053.066857 0.0049 MDMin: 44 11:47:57 -3053.067008 0.0085 MDMin: 45 11:47:58 -3053.067084 0.0060 MDMin: 46 11:47:59 -3053.067113 0.0042 MDMin: 47 11:48:00 -3053.067175 0.0038 MDMin: 48 11:48:01 -3053.067258 0.0040 MDMin: 49 11:48:02 -3053.067354 0.0038 MDMin: 50 11:48:02 -3053.067439 0.0055 MDMin: 51 11:48:03 -3053.067473 0.0033 MDMin: 52 11:48:05 -3053.067514 0.0034 MDMin: 53 11:48:06 -3053.067574 0.0033 MDMin: 54 11:48:06 -3053.067639 0.0062 MDMin: 55 11:48:07 -3053.067693 0.0101 MDMin: 56 11:48:08 -3053.067716 0.0031 MDMin: 57 11:48:09 -3053.067749 0.0029 MDMin: 58 11:48:09 -3053.067796 0.0029 MDMin: 59 11:48:10 -3053.067853 0.0058 MDMin: 60 11:48:11 -3053.067898 0.0092 MDMin: 61 11:48:11 -3053.067917 0.0027 MDMin: 62 11:48:12 -3053.067944 0.0026 MDMin: 63 11:48:13 -3053.067981 0.0025 MDMin: 64 11:48:14 -3053.068027 0.0029 MDMin: 65 11:48:14 -3053.068070 0.0062 MDMin: 66 11:48:15 -3053.068088 0.0026 MDMin: 67 11:48:16 -3053.068104 0.0022 MDMin: 68 11:48:17 -3053.068126 0.0022 MDMin: 69 11:48:19 -3053.068157 0.0025 MDMin: 70 11:48:19 -3053.068188 0.0035 MDMin: 71 11:48:20 -3053.068214 0.0030 MDMin: 72 11:48:21 -3053.068224 0.0019 MDMin: 73 11:48:22 -3053.068240 0.0019 MDMin: 74 11:48:23 -3053.068261 0.0021 MDMin: 75 11:48:24 -3053.068288 0.0031 MDMin: 76 11:48:25 -3053.068311 0.0065 MDMin: 77 11:48:25 -3053.068322 0.0020 MDMin: 78 11:48:26 -3053.068331 0.0017 MDMin: 79 11:48:26 -3053.068345 0.0017 MDMin: 80 11:48:27 -3053.068360 0.0023 MDMin: 81 11:48:27 -3053.068377 0.0042 MDMin: 82 11:48:28 -3053.068385 0.0030 MDMin: 83 11:48:29 -3053.068391 0.0015 MDMin: 84 11:48:30 -3053.068400 0.0017 MDMin: 85 11:48:31 -3053.068412 0.0021 MDMin: 86 11:48:32 -3053.068426 0.0030 MDMin: 87 11:48:32 -3053.068437 0.0034 MDMin: 88 11:48:33 -3053.068442 0.0013 MDMin: 89 11:48:33 -3053.068450 0.0016 MDMin: 90 11:48:34 -3053.068458 0.0021 MDMin: 91 11:48:35 -3053.068470 0.0017 MDMin: 92 11:48:35 -3053.068479 0.0027 MDMin: 93 11:48:36 -3053.068485 0.0014 MDMin: 94 11:48:36 -3053.068489 0.0014 MDMin: 95 11:48:37 -3053.068494 0.0016 MDMin: 96 11:48:38 -3053.068501 0.0022 MDMin: 97 11:48:39 -3053.068510 0.0030 MDMin: 98 11:48:40 -3053.068516 0.0032 MDMin: 99 11:48:41 -3053.068521 0.0010 Optimization terminated successfully. Current function value: 3053.064485 Iterations: 15 Function evaluations: 30 Formation Energy: 1.283973874719777 Migration Energy: 0.6715429917476285 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.6709361381140297, 1.2847422756715332] [5, 0.6713081458126453, 1.2841969836117642] [6, 0.6715429917476285, 1.283973874719777] [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: [0.6709361381140297, 0.6713081458126453] Fitting Results: (array([ 0.67169845, -0.04878789]), 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: [0.6713081458126453, 0.6715429917476285] Fitting Results: (array([ 0.67186558, -0.06967956]), 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: [0.6709361381140297, 0.6713081458126453, 0.6715429917476285] Fitting Results: (array([ 0.67177196, -0.0541006 ]), array([1.51397385e-09]), 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: [1.2847422756715332, 1.2841969836117642] Fitting Results: (array([1.28362487, 0.07151371]), 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: [1.2841969836117642, 1.283973874719777] Fitting Results: (array([1.28366741, 0.06619714]), 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: [1.2847422756715332, 1.2841969836117642, 1.283973874719777] Fitting Results: (array([1.28364358, 0.07016172]), array([9.8047165e-11]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.6718655823176604, 9.362625935094293e-05] Vacancy Formation Energy: [1.2836674064615536, 2.382626704688917e-05] FIRE Uncertainty: 0.0 [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-09-16:property/monovacancy-neutral-migration-energy-crystal-npt" "instance-id" 1 "vacancy-migration-energy" { "source-value" 0.6718655823176604 "source-unit" "eV" "source-std-uncert-value" 9.362625935094293e-05 } "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" 3.614999935030937 "source-unit" "angstrom" } "host-b" { "source-value" 3.614999935030937 "source-unit" "angstrom" } "host-c" { "source-value" 3.614999935030937 "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" 1.2836674064615536 "source-unit" "eV" "source-std-uncert-value" 2.382626704688917e-05 } "host-removed-atom" { "source-value" 1 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 3.614999935030937 "source-unit" "angstrom" } "host-b" { "source-value" 3.614999935030937 "source-unit" "angstrom" } "host-c" { "source-value" 3.614999935030937 "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" -14.160000009119232 "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" 3.614999935030937 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.614999935030937 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.614999935030937 "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" ] } } ]