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 EMT_Asap_MetalGlass_PaduraruKenoufiBailey_2007_CuZr__MO_987541074959_001 fcc [3.5878697186708446] 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 11:53:58 -895.362138 1.9864 MDMin: 1 11:53:59 -895.632782 1.3581 MDMin: 2 11:53:59 -895.923199 0.2871 MDMin: 3 11:53:59 -895.998058 0.1787 MDMin: 4 11:54:00 -896.014163 0.1438 MDMin: 5 11:54:01 -896.026023 0.0527 MDMin: 6 11:54:01 -896.032030 0.0467 MDMin: 7 11:54:01 -896.037844 0.0442 MDMin: 8 11:54:02 -896.042175 0.0846 MDMin: 9 11:54:02 -896.043683 0.0587 MDMin: 10 11:54:03 -896.044707 0.0273 MDMin: 11 11:54:03 -896.046090 0.0253 MDMin: 12 11:54:04 -896.047600 0.0508 MDMin: 13 11:54:04 -896.048812 0.0895 MDMin: 14 11:54:05 -896.049281 0.0321 MDMin: 15 11:54:05 -896.049833 0.0205 MDMin: 16 11:54:05 -896.050514 0.0260 MDMin: 17 11:54:05 -896.051199 0.0354 MDMin: 18 11:54:06 -896.051611 0.0322 MDMin: 19 11:54:06 -896.051882 0.0149 MDMin: 20 11:54:06 -896.052247 0.0130 MDMin: 21 11:54:06 -896.052690 0.0227 MDMin: 22 11:54:07 -896.053097 0.0340 MDMin: 23 11:54:07 -896.053283 0.0182 MDMin: 24 11:54:07 -896.053453 0.0110 MDMin: 25 11:54:07 -896.053689 0.0102 MDMin: 26 11:54:07 -896.053960 0.0143 MDMin: 27 11:54:07 -896.054193 0.0220 MDMin: 28 11:54:07 -896.054288 0.0090 MDMin: 29 11:54:08 -896.054402 0.0075 MDMin: 30 11:54:08 -896.054557 0.0081 MDMin: 31 11:54:08 -896.054719 0.0107 MDMin: 32 11:54:08 -896.054836 0.0151 MDMin: 33 11:54:08 -896.054880 0.0060 MDMin: 34 11:54:08 -896.054954 0.0057 MDMin: 35 11:54:08 -896.055061 0.0053 MDMin: 36 11:54:08 -896.055176 0.0057 MDMin: 37 11:54:09 -896.055286 0.0122 MDMin: 38 11:54:09 -896.055325 0.0200 MDMin: 39 11:54:09 -896.055366 0.0127 MDMin: 40 11:54:10 -896.055421 0.0050 MDMin: 41 11:54:10 -896.055436 0.0034 MDMin: 42 11:54:10 -896.055463 0.0032 MDMin: 43 11:54:10 -896.055495 0.0030 MDMin: 44 11:54:11 -896.055531 0.0070 MDMin: 45 11:54:11 -896.055552 0.0115 MDMin: 46 11:54:11 -896.055557 0.0045 MDMin: 47 11:54:12 -896.055569 0.0038 MDMin: 48 11:54:12 -896.055581 0.0040 MDMin: 49 11:54:12 -896.055593 0.0041 MDMin: 50 11:54:12 -896.055602 0.0038 MDMin: 51 11:54:13 -896.055611 0.0031 MDMin: 52 11:54:13 -896.055618 0.0027 MDMin: 53 11:54:13 -896.055627 0.0027 MDMin: 54 11:54:13 -896.055635 0.0026 MDMin: 55 11:54:14 -896.055641 0.0024 MDMin: 56 11:54:14 -896.055647 0.0018 MDMin: 57 11:54:15 -896.055653 0.0020 MDMin: 58 11:54:15 -896.055659 0.0019 MDMin: 59 11:54:15 -896.055664 0.0018 MDMin: 60 11:54:16 -896.055669 0.0016 MDMin: 61 11:54:16 -896.055673 0.0016 MDMin: 62 11:54:16 -896.055678 0.0014 MDMin: 63 11:54:17 -896.055682 0.0015 MDMin: 64 11:54:17 -896.055685 0.0015 MDMin: 65 11:54:18 -896.055689 0.0011 MDMin: 66 11:54:18 -896.055693 0.0012 MDMin: 67 11:54:18 -896.055696 0.0017 MDMin: 68 11:54:19 -896.055699 0.0016 MDMin: 69 11:54:19 -896.055702 0.0009 Optimization terminated successfully. Current function value: 896.051814 Iterations: 15 Function evaluations: 30 Formation Energy: 1.1909365327228443 Migration Energy: 0.718346764355374 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 11:54:21 -1754.584347 1.9931 MDMin: 1 11:54:21 -1754.856642 1.3615 MDMin: 2 11:54:22 -1755.148140 0.2874 MDMin: 3 11:54:22 -1755.223026 0.1810 MDMin: 4 11:54:23 -1755.239229 0.1446 MDMin: 5 11:54:23 -1755.251212 0.0527 MDMin: 6 11:54:23 -1755.257185 0.0470 MDMin: 7 11:54:24 -1755.262814 0.0448 MDMin: 8 11:54:24 -1755.266758 0.0863 MDMin: 9 11:54:25 -1755.267955 0.0469 MDMin: 10 11:54:26 -1755.269056 0.0298 MDMin: 11 11:54:26 -1755.270370 0.0302 MDMin: 12 11:54:27 -1755.271652 0.0572 MDMin: 13 11:54:28 -1755.272533 0.0717 MDMin: 14 11:54:28 -1755.272983 0.0271 MDMin: 15 11:54:29 -1755.273582 0.0211 MDMin: 16 11:54:30 -1755.274296 0.0303 MDMin: 17 11:54:30 -1755.274980 0.0374 MDMin: 18 11:54:31 -1755.275371 0.0279 MDMin: 19 11:54:32 -1755.275679 0.0159 MDMin: 20 11:54:32 -1755.276102 0.0156 MDMin: 21 11:54:33 -1755.276592 0.0275 MDMin: 22 11:54:33 -1755.277016 0.0369 MDMin: 23 11:54:34 -1755.277242 0.0189 MDMin: 24 11:54:34 -1755.277477 0.0112 MDMin: 25 11:54:35 -1755.277784 0.0141 MDMin: 26 11:54:36 -1755.278138 0.0213 MDMin: 27 11:54:36 -1755.278395 0.0263 MDMin: 28 11:54:37 -1755.278538 0.0097 MDMin: 29 11:54:38 -1755.278724 0.0079 MDMin: 30 11:54:39 -1755.278962 0.0104 MDMin: 31 11:54:41 -1755.279219 0.0169 MDMin: 32 11:54:43 -1755.279390 0.0203 MDMin: 33 11:54:43 -1755.279469 0.0067 MDMin: 34 11:54:45 -1755.279601 0.0068 MDMin: 35 11:54:46 -1755.279785 0.0061 MDMin: 36 11:54:48 -1755.279995 0.0082 MDMin: 37 11:54:49 -1755.280179 0.0182 MDMin: 38 11:54:50 -1755.280231 0.0054 MDMin: 39 11:54:51 -1755.280311 0.0051 MDMin: 40 11:54:52 -1755.280421 0.0050 MDMin: 41 11:54:53 -1755.280555 0.0050 MDMin: 42 11:54:53 -1755.280677 0.0120 MDMin: 43 11:54:54 -1755.280724 0.0062 MDMin: 44 11:54:55 -1755.280749 0.0040 MDMin: 45 11:54:57 -1755.280794 0.0039 MDMin: 46 11:54:57 -1755.280858 0.0037 MDMin: 47 11:54:58 -1755.280933 0.0056 MDMin: 48 11:54:59 -1755.280996 0.0149 MDMin: 49 11:55:01 -1755.281017 0.0033 MDMin: 50 11:55:03 -1755.281045 0.0032 MDMin: 51 11:55:05 -1755.281085 0.0030 MDMin: 52 11:55:05 -1755.281128 0.0044 MDMin: 53 11:55:07 -1755.281164 0.0096 MDMin: 54 11:55:08 -1755.281175 0.0027 MDMin: 55 11:55:10 -1755.281195 0.0026 MDMin: 56 11:55:11 -1755.281220 0.0025 MDMin: 57 11:55:13 -1755.281248 0.0040 MDMin: 58 11:55:14 -1755.281265 0.0062 MDMin: 59 11:55:15 -1755.281273 0.0022 MDMin: 60 11:55:16 -1755.281285 0.0021 MDMin: 61 11:55:18 -1755.281304 0.0021 MDMin: 62 11:55:19 -1755.281323 0.0025 MDMin: 63 11:55:20 -1755.281338 0.0046 MDMin: 64 11:55:21 -1755.281344 0.0018 MDMin: 65 11:55:22 -1755.281353 0.0017 MDMin: 66 11:55:24 -1755.281365 0.0017 MDMin: 67 11:55:26 -1755.281377 0.0026 MDMin: 68 11:55:27 -1755.281387 0.0024 MDMin: 69 11:55:28 -1755.281391 0.0014 MDMin: 70 11:55:29 -1755.281398 0.0014 MDMin: 71 11:55:31 -1755.281407 0.0018 MDMin: 72 11:55:33 -1755.281415 0.0029 MDMin: 73 11:55:33 -1755.281424 0.0023 MDMin: 74 11:55:35 -1755.281427 0.0011 MDMin: 75 11:55:37 -1755.281432 0.0011 MDMin: 76 11:55:38 -1755.281437 0.0011 MDMin: 77 11:55:39 -1755.281443 0.0017 MDMin: 78 11:55:41 -1755.281447 0.0021 MDMin: 79 11:55:42 -1755.281449 0.0009 Optimization terminated successfully. Current function value: 1755.277543 Iterations: 15 Function evaluations: 30 Formation Energy: 1.1906610426274256 Migration Energy: 0.718413809202957 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 11:55:45 -3036.380708 1.9915 MDMin: 1 11:55:46 -3036.652637 1.3605 MDMin: 2 11:55:48 -3036.943735 0.2870 MDMin: 3 11:55:49 -3037.018448 0.1807 MDMin: 4 11:55:50 -3037.034608 0.1443 MDMin: 5 11:55:51 -3037.046554 0.0526 MDMin: 6 11:55:52 -3037.052532 0.0469 MDMin: 7 11:55:53 -3037.058174 0.0448 MDMin: 8 11:55:54 -3037.062115 0.0864 MDMin: 9 11:55:56 -3037.063285 0.0465 MDMin: 10 11:55:58 -3037.064361 0.0296 MDMin: 11 11:56:00 -3037.065633 0.0299 MDMin: 12 11:56:01 -3037.066865 0.0569 MDMin: 13 11:56:03 -3037.067669 0.0685 MDMin: 14 11:56:04 -3037.068084 0.0256 MDMin: 15 11:56:06 -3037.068639 0.0200 MDMin: 16 11:56:07 -3037.069313 0.0292 MDMin: 17 11:56:08 -3037.069947 0.0367 MDMin: 18 11:56:09 -3037.070290 0.0260 MDMin: 19 11:56:10 -3037.070577 0.0151 MDMin: 20 11:56:11 -3037.070963 0.0149 MDMin: 21 11:56:13 -3037.071414 0.0265 MDMin: 22 11:56:14 -3037.071810 0.0354 MDMin: 23 11:56:15 -3037.072014 0.0178 MDMin: 24 11:56:17 -3037.072233 0.0107 MDMin: 25 11:56:18 -3037.072528 0.0135 MDMin: 26 11:56:19 -3037.072852 0.0208 MDMin: 27 11:56:21 -3037.073111 0.0255 MDMin: 28 11:56:23 -3037.073248 0.0095 MDMin: 29 11:56:25 -3037.073423 0.0075 MDMin: 30 11:56:26 -3037.073661 0.0104 MDMin: 31 11:56:28 -3037.073912 0.0165 MDMin: 32 11:56:29 -3037.074093 0.0207 MDMin: 33 11:56:30 -3037.074183 0.0061 MDMin: 34 11:56:31 -3037.074318 0.0065 MDMin: 35 11:56:33 -3037.074510 0.0056 MDMin: 36 11:56:35 -3037.074725 0.0116 MDMin: 37 11:56:36 -3037.074896 0.0196 MDMin: 38 11:56:37 -3037.074949 0.0050 MDMin: 39 11:56:38 -3037.075050 0.0050 MDMin: 40 11:56:39 -3037.075193 0.0046 MDMin: 41 11:56:40 -3037.075363 0.0056 MDMin: 42 11:56:41 -3037.075530 0.0156 MDMin: 43 11:56:42 -3037.075616 0.0142 MDMin: 44 11:56:44 -3037.075638 0.0061 MDMin: 45 11:56:46 -3037.075696 0.0040 MDMin: 46 11:56:47 -3037.075768 0.0053 MDMin: 47 11:56:49 -3037.075852 0.0074 MDMin: 48 11:56:50 -3037.075918 0.0100 MDMin: 49 11:56:52 -3037.075958 0.0038 MDMin: 50 11:56:54 -3037.076003 0.0038 MDMin: 51 11:56:56 -3037.076060 0.0036 MDMin: 52 11:56:57 -3037.076125 0.0062 MDMin: 53 11:56:58 -3037.076171 0.0080 MDMin: 54 11:57:00 -3037.076199 0.0039 MDMin: 55 11:57:01 -3037.076234 0.0037 MDMin: 56 11:57:02 -3037.076278 0.0058 MDMin: 57 11:57:02 -3037.076325 0.0099 MDMin: 58 11:57:05 -3037.076353 0.0078 MDMin: 59 11:57:06 -3037.076371 0.0030 MDMin: 60 11:57:07 -3037.076400 0.0027 MDMin: 61 11:57:09 -3037.076437 0.0045 MDMin: 62 11:57:11 -3037.076477 0.0078 MDMin: 63 11:57:12 -3037.076502 0.0077 MDMin: 64 11:57:13 -3037.076515 0.0024 MDMin: 65 11:57:15 -3037.076537 0.0023 MDMin: 66 11:57:16 -3037.076568 0.0023 MDMin: 67 11:57:18 -3037.076607 0.0032 MDMin: 68 11:57:19 -3037.076639 0.0077 MDMin: 69 11:57:21 -3037.076651 0.0021 MDMin: 70 11:57:22 -3037.076665 0.0020 MDMin: 71 11:57:24 -3037.076685 0.0020 MDMin: 72 11:57:25 -3037.076709 0.0026 MDMin: 73 11:57:27 -3037.076732 0.0046 MDMin: 74 11:57:28 -3037.076742 0.0020 MDMin: 75 11:57:29 -3037.076752 0.0018 MDMin: 76 11:57:32 -3037.076766 0.0018 MDMin: 77 11:57:33 -3037.076782 0.0023 MDMin: 78 11:57:34 -3037.076798 0.0042 MDMin: 79 11:57:35 -3037.076807 0.0029 MDMin: 80 11:57:36 -3037.076814 0.0015 MDMin: 81 11:57:38 -3037.076823 0.0017 MDMin: 82 11:57:39 -3037.076835 0.0026 MDMin: 83 11:57:40 -3037.076846 0.0048 MDMin: 84 11:57:41 -3037.076852 0.0023 MDMin: 85 11:57:43 -3037.076858 0.0014 MDMin: 86 11:57:45 -3037.076866 0.0014 MDMin: 87 11:57:47 -3037.076876 0.0023 MDMin: 88 11:57:48 -3037.076884 0.0033 MDMin: 89 11:57:49 -3037.076890 0.0018 MDMin: 90 11:57:50 -3037.076895 0.0013 MDMin: 91 11:57:52 -3037.076901 0.0013 MDMin: 92 11:57:53 -3037.076909 0.0018 MDMin: 93 11:57:55 -3037.076916 0.0026 MDMin: 94 11:57:55 -3037.076920 0.0013 MDMin: 95 11:57:56 -3037.076924 0.0016 MDMin: 96 11:57:57 -3037.076929 0.0017 MDMin: 97 11:57:58 -3037.076936 0.0014 MDMin: 98 11:57:59 -3037.076941 0.0020 MDMin: 99 11:58:00 -3037.076944 0.0013 MDMin: 100 11:58:01 -3037.076947 0.0010 MDMin: 101 11:58:02 -3037.076951 0.0011 MDMin: 102 11:58:04 -3037.076956 0.0013 MDMin: 103 11:58:04 -3037.076960 0.0020 MDMin: 104 11:58:05 -3037.076963 0.0011 MDMin: 105 11:58:06 -3037.076966 0.0009 Optimization terminated successfully. Current function value: 3037.073035 Iterations: 15 Function evaluations: 30 Formation Energy: 1.1905553416381736 Migration Energy: 0.7184759464780655 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.718346764355374, 1.1909365327228443] [5, 0.718413809202957, 1.1906610426274256] [6, 0.7184759464780655, 1.1905553416381736] [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: [0.718346764355374, 0.718413809202957] Fitting Results: (array([ 0.71848415, -0.00879277]), 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: [0.718413809202957, 0.7184759464780655] Fitting Results: (array([ 0.7185613 , -0.01843633]), 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: [0.718346764355374, 0.718413809202957, 0.7184759464780655] Fitting Results: (array([ 0.71851808, -0.01124511]), array([3.22587535e-10]), 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: [1.1909365327228443, 1.1906610426274256] Fitting Results: (array([1.190372 , 0.03612985]), 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: [1.1906610426274256, 1.1905553416381736] Fitting Results: (array([1.19041015, 0.03136183]), 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: [1.1909365327228443, 1.1906610426274256, 1.1905553416381736] Fitting Results: (array([1.19038878, 0.03491735]), array([7.8858344e-11]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.7185612998779398, 4.3217762213165756e-05] Vacancy Formation Energy: [1.190410147971619, 2.136792305407198e-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" 0.7185612998779398 "source-unit" "eV" "source-std-uncert-value" 4.3217762213165756e-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" 3.5878697186708446 "source-unit" "angstrom" } "host-b" { "source-value" 3.5878697186708446 "source-unit" "angstrom" } "host-c" { "source-value" 3.5878697186708446 "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" 1.190410147971619 "source-unit" "eV" "source-std-uncert-value" 2.136792305407198e-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" 3.5878697186708446 "source-unit" "angstrom" } "host-b" { "source-value" 3.5878697186708446 "source-unit" "angstrom" } "host-c" { "source-value" 3.5878697186708446 "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" -14.08566426809132 "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" 3.5878697186708446 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.5878697186708446 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.5878697186708446 "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" ] } } ]