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: Al MEAM_LAMMPS_KimSeolJi_2017_PtAl__MO_793141037706_002 fcc [4.044650807976723] 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 16:45:28 -855.180490 0.9714 MDMin: 1 16:45:29 -855.254164 0.7968 MDMin: 2 16:45:30 -855.383282 0.3792 MDMin: 3 16:45:31 -855.444335 0.0924 MDMin: 4 16:45:31 -855.458818 0.0770 MDMin: 5 16:45:32 -855.463239 0.0324 MDMin: 6 16:45:34 -855.465254 0.0252 MDMin: 7 16:45:35 -855.466760 0.0191 MDMin: 8 16:45:36 -855.468127 0.0149 MDMin: 9 16:45:38 -855.469012 0.0135 MDMin: 10 16:45:40 -855.469445 0.0118 MDMin: 11 16:45:42 -855.469606 0.0096 MDMin: 12 16:45:43 -855.469801 0.0077 MDMin: 13 16:45:45 -855.470001 0.0067 MDMin: 14 16:45:45 -855.470205 0.0064 MDMin: 15 16:45:47 -855.470356 0.0081 MDMin: 16 16:45:48 -855.470402 0.0045 MDMin: 17 16:45:49 -855.470455 0.0049 MDMin: 18 16:45:51 -855.470513 0.0040 MDMin: 19 16:45:53 -855.470582 0.0036 MDMin: 20 16:45:55 -855.470630 0.0059 MDMin: 21 16:45:56 -855.470641 0.0027 MDMin: 22 16:45:57 -855.470661 0.0032 MDMin: 23 16:46:00 -855.470681 0.0025 MDMin: 24 16:46:01 -855.470706 0.0023 MDMin: 25 16:46:04 -855.470720 0.0027 MDMin: 26 16:46:05 -855.470724 0.0017 MDMin: 27 16:46:07 -855.470732 0.0023 MDMin: 28 16:46:08 -855.470739 0.0017 MDMin: 29 16:46:09 -855.470749 0.0014 MDMin: 30 16:46:11 -855.470755 0.0015 MDMin: 31 16:46:12 -855.470758 0.0019 MDMin: 32 16:46:13 -855.470760 0.0013 MDMin: 33 16:46:15 -855.470765 0.0011 MDMin: 34 16:46:16 -855.470770 0.0016 MDMin: 35 16:46:18 -855.470774 0.0012 MDMin: 36 16:46:18 -855.470775 0.0011 MDMin: 37 16:46:20 -855.470777 0.0009 Optimization terminated successfully. Current function value: 855.468521 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6808460622112307 Migration Energy: 0.6506330447892879 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:46:30 -1675.019176 0.9748 MDMin: 1 16:46:32 -1675.093305 0.7993 MDMin: 2 16:46:34 -1675.223074 0.3797 MDMin: 3 16:46:37 -1675.284330 0.0921 MDMin: 4 16:46:40 -1675.298797 0.0775 MDMin: 5 16:46:43 -1675.303331 0.0319 MDMin: 6 16:46:45 -1675.305449 0.0249 MDMin: 7 16:46:46 -1675.307080 0.0187 MDMin: 8 16:46:48 -1675.308547 0.0151 MDMin: 9 16:46:50 -1675.309538 0.0141 MDMin: 10 16:46:52 -1675.310080 0.0134 MDMin: 11 16:46:54 -1675.310312 0.0097 MDMin: 12 16:46:56 -1675.310577 0.0081 MDMin: 13 16:46:56 -1675.310881 0.0071 MDMin: 14 16:46:58 -1675.311197 0.0076 MDMin: 15 16:47:00 -1675.311439 0.0100 MDMin: 16 16:47:03 -1675.311531 0.0059 MDMin: 17 16:47:04 -1675.311596 0.0045 MDMin: 18 16:47:06 -1675.311686 0.0041 MDMin: 19 16:47:09 -1675.311793 0.0037 MDMin: 20 16:47:12 -1675.311901 0.0041 MDMin: 21 16:47:15 -1675.311962 0.0054 MDMin: 22 16:47:17 -1675.311981 0.0030 MDMin: 23 16:47:20 -1675.312020 0.0028 MDMin: 24 16:47:22 -1675.312068 0.0025 MDMin: 25 16:47:25 -1675.312115 0.0029 MDMin: 26 16:47:27 -1675.312145 0.0033 MDMin: 27 16:47:29 -1675.312159 0.0022 MDMin: 28 16:47:32 -1675.312180 0.0020 MDMin: 29 16:47:35 -1675.312207 0.0024 MDMin: 30 16:47:37 -1675.312235 0.0020 MDMin: 31 16:47:39 -1675.312268 0.0016 MDMin: 32 16:47:41 -1675.312289 0.0033 MDMin: 33 16:47:44 -1675.312292 0.0019 MDMin: 34 16:47:46 -1675.312300 0.0014 MDMin: 35 16:47:48 -1675.312307 0.0017 MDMin: 36 16:47:50 -1675.312314 0.0014 MDMin: 37 16:47:52 -1675.312324 0.0011 MDMin: 38 16:47:54 -1675.312331 0.0016 MDMin: 39 16:47:56 -1675.312336 0.0011 MDMin: 40 16:47:58 -1675.312338 0.0013 MDMin: 41 16:47:59 -1675.312341 0.0011 MDMin: 42 16:48:01 -1675.312346 0.0013 MDMin: 43 16:48:03 -1675.312350 0.0012 MDMin: 44 16:48:05 -1675.312355 0.0009 Optimization terminated successfully. Current function value: 1675.310100 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6804227190900747 Migration Energy: 0.6494772890878266 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:48:20 -2898.059215 0.9750 MDMin: 1 16:48:22 -2898.133366 0.7993 MDMin: 2 16:48:24 -2898.263158 0.3797 MDMin: 3 16:48:26 -2898.324389 0.0921 MDMin: 4 16:48:28 -2898.338836 0.0775 MDMin: 5 16:48:30 -2898.343356 0.0318 MDMin: 6 16:48:33 -2898.345471 0.0250 MDMin: 7 16:48:36 -2898.347114 0.0187 MDMin: 8 16:48:38 -2898.348616 0.0151 MDMin: 9 16:48:41 -2898.349677 0.0143 MDMin: 10 16:48:44 -2898.350238 0.0144 MDMin: 11 16:48:47 -2898.350467 0.0103 MDMin: 12 16:48:49 -2898.350742 0.0086 MDMin: 13 16:48:53 -2898.351046 0.0075 MDMin: 14 16:48:56 -2898.351370 0.0075 MDMin: 15 16:48:59 -2898.351642 0.0094 MDMin: 16 16:49:01 -2898.351766 0.0063 MDMin: 17 16:49:02 -2898.351846 0.0048 MDMin: 18 16:49:05 -2898.351958 0.0047 MDMin: 19 16:49:06 -2898.352090 0.0043 MDMin: 20 16:49:07 -2898.352244 0.0042 MDMin: 21 16:49:08 -2898.352368 0.0066 MDMin: 22 16:49:10 -2898.352408 0.0036 MDMin: 23 16:49:12 -2898.352452 0.0030 MDMin: 24 16:49:13 -2898.352508 0.0032 MDMin: 25 16:49:15 -2898.352573 0.0031 MDMin: 26 16:49:18 -2898.352637 0.0042 MDMin: 27 16:49:21 -2898.352668 0.0032 MDMin: 28 16:49:23 -2898.352687 0.0021 MDMin: 29 16:49:26 -2898.352717 0.0024 MDMin: 30 16:49:29 -2898.352753 0.0021 MDMin: 31 16:49:31 -2898.352800 0.0017 MDMin: 32 16:49:33 -2898.352839 0.0033 MDMin: 33 16:49:35 -2898.352855 0.0016 MDMin: 34 16:49:37 -2898.352865 0.0019 MDMin: 35 16:49:39 -2898.352881 0.0016 MDMin: 36 16:49:41 -2898.352903 0.0018 MDMin: 37 16:49:43 -2898.352927 0.0016 MDMin: 38 16:49:46 -2898.352956 0.0014 MDMin: 39 16:49:47 -2898.352973 0.0021 MDMin: 40 16:49:50 -2898.352977 0.0016 MDMin: 41 16:49:53 -2898.352985 0.0014 MDMin: 42 16:49:57 -2898.352991 0.0013 MDMin: 43 16:50:01 -2898.353000 0.0011 MDMin: 44 16:50:04 -2898.353008 0.0014 MDMin: 45 16:50:07 -2898.353017 0.0011 MDMin: 46 16:50:10 -2898.353023 0.0012 MDMin: 47 16:50:12 -2898.353026 0.0011 MDMin: 48 16:50:13 -2898.353031 0.0012 MDMin: 49 16:50:16 -2898.353037 0.0011 MDMin: 50 16:50:19 -2898.353043 0.0012 MDMin: 51 16:50:21 -2898.353048 0.0010 MDMin: 52 16:50:24 -2898.353050 0.0009 Optimization terminated successfully. Current function value: 2898.350795 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6802866718171572 Migration Energy: 0.6489181568986169 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.6506330447892879, 0.6808460622112307] [5, 0.6494772890878266, 0.6804227190900747] [6, 0.6489181568986169, 0.6802866718171572] [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: [0.6506330447892879, 0.6494772890878266] Fitting Results: (array([0.64826469, 0.15157452]), 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: [0.6494772890878266, 0.6489181568986169] Fitting Results: (array([0.64815012, 0.16589636]), 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: [0.6506330447892879, 0.6494772890878266, 0.6489181568986169] Fitting Results: (array([0.6482143 , 0.15521653]), array([7.11492145e-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: [0.6808460622112307, 0.6804227190900747] Fitting Results: (array([0.67997856, 0.05552041]), 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: [0.6804227190900747, 0.6802866718171572] Fitting Results: (array([0.68009979, 0.04036567]), 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: [0.6808460622112307, 0.6804227190900747, 0.6802866718171572] Fitting Results: (array([0.68003188, 0.05166659]), array([7.96652319e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.648150118177175, 6.418352123183091e-05] Vacancy Formation Energy: [0.680099793695018, 6.791612471690467e-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" 0.648150118177175 "source-unit" "eV" "source-std-uncert-value" 6.418352123183091e-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" 4.044650807976723 "source-unit" "angstrom" } "host-b" { "source-value" 4.044650807976723 "source-unit" "angstrom" } "host-c" { "source-value" 4.044650807976723 "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" [ "Al" ] } } { "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" 0.680099793695018 "source-unit" "eV" "source-std-uncert-value" 6.791612471690467e-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" 4.044650807976723 "source-unit" "angstrom" } "host-b" { "source-value" 4.044650807976723 "source-unit" "angstrom" } "host-c" { "source-value" 4.044650807976723 "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" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" -13.440000001170255 "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" 4.044650807976723 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.044650807976723 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.044650807976723 "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" [ "Al" ] } } ]