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: Ni MEAM_LAMMPS_EtesamiAsadi_2018_Ni__MO_937008984446_002 fcc [3.5200000256299973] 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 16:12:05 -1131.040980 2.6639 MDMin: 1 16:12:05 -1131.516422 1.5408 MDMin: 2 16:12:06 -1131.867788 0.3485 MDMin: 3 16:12:06 -1131.931149 0.3045 MDMin: 4 16:12:07 -1131.955030 0.1928 MDMin: 5 16:12:07 -1131.966756 0.1387 MDMin: 6 16:12:08 -1131.972639 0.1438 MDMin: 7 16:12:08 -1131.976174 0.1297 MDMin: 8 16:12:08 -1131.978481 0.1245 MDMin: 9 16:12:08 -1131.980170 0.0869 MDMin: 10 16:12:08 -1131.981707 0.0841 MDMin: 11 16:12:09 -1131.983152 0.1043 MDMin: 12 16:12:09 -1131.984287 0.1091 MDMin: 13 16:12:09 -1131.985070 0.0798 MDMin: 14 16:12:10 -1131.985784 0.0665 MDMin: 15 16:12:10 -1131.986531 0.0628 MDMin: 16 16:12:11 -1131.987189 0.0735 MDMin: 17 16:12:12 -1131.987658 0.0478 MDMin: 18 16:12:12 -1131.988068 0.0367 MDMin: 19 16:12:14 -1131.988502 0.0385 MDMin: 20 16:12:16 -1131.988895 0.0445 MDMin: 21 16:12:17 -1131.989162 0.0355 MDMin: 22 16:12:19 -1131.989379 0.0209 MDMin: 23 16:12:21 -1131.989621 0.0243 MDMin: 24 16:12:22 -1131.989854 0.0285 MDMin: 25 16:12:23 -1131.990008 0.0276 MDMin: 26 16:12:24 -1131.990116 0.0118 MDMin: 27 16:12:24 -1131.990247 0.0141 MDMin: 28 16:12:24 -1131.990389 0.0193 MDMin: 29 16:12:25 -1131.990484 0.0238 MDMin: 30 16:12:25 -1131.990534 0.0064 MDMin: 31 16:12:26 -1131.990605 0.0068 MDMin: 32 16:12:28 -1131.990693 0.0110 MDMin: 33 16:12:30 -1131.990762 0.0222 MDMin: 34 16:12:31 -1131.990784 0.0041 MDMin: 35 16:12:32 -1131.990822 0.0039 MDMin: 36 16:12:33 -1131.990874 0.0040 MDMin: 37 16:12:34 -1131.990928 0.0130 MDMin: 38 16:12:35 -1131.990946 0.0105 MDMin: 39 16:12:37 -1131.990951 0.0045 MDMin: 40 16:12:39 -1131.990967 0.0046 MDMin: 41 16:12:40 -1131.990983 0.0047 MDMin: 42 16:12:42 -1131.990997 0.0046 MDMin: 43 16:12:43 -1131.991007 0.0032 MDMin: 44 16:12:44 -1131.991019 0.0030 MDMin: 45 16:12:45 -1131.991030 0.0034 MDMin: 46 16:12:47 -1131.991040 0.0035 MDMin: 47 16:12:48 -1131.991048 0.0023 MDMin: 48 16:12:49 -1131.991056 0.0019 MDMin: 49 16:12:51 -1131.991065 0.0024 MDMin: 50 16:12:52 -1131.991073 0.0027 MDMin: 51 16:12:54 -1131.991079 0.0018 MDMin: 52 16:12:54 -1131.991085 0.0012 MDMin: 53 16:12:55 -1131.991093 0.0016 MDMin: 54 16:12:56 -1131.991100 0.0021 MDMin: 55 16:12:57 -1131.991106 0.0015 MDMin: 56 16:12:58 -1131.991110 0.0008 Optimization terminated successfully. Current function value: 1131.981683 Iterations: 15 Function evaluations: 30 Formation Energy: 1.3445104429815729 Migration Energy: 1.4238066630066442 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:13:02 -2216.838616 2.6684 MDMin: 1 16:13:03 -2217.315465 1.5419 MDMin: 2 16:13:05 -2217.666984 0.3488 MDMin: 3 16:13:06 -2217.729811 0.3041 MDMin: 4 16:13:09 -2217.753441 0.1912 MDMin: 5 16:13:09 -2217.764894 0.1386 MDMin: 6 16:13:10 -2217.770566 0.1428 MDMin: 7 16:13:11 -2217.773894 0.1267 MDMin: 8 16:13:13 -2217.776073 0.1218 MDMin: 9 16:13:14 -2217.777687 0.0848 MDMin: 10 16:13:16 -2217.779160 0.0824 MDMin: 11 16:13:17 -2217.780560 0.1018 MDMin: 12 16:13:19 -2217.781687 0.1083 MDMin: 13 16:13:20 -2217.782485 0.0818 MDMin: 14 16:13:21 -2217.783215 0.0678 MDMin: 15 16:13:22 -2217.783996 0.0637 MDMin: 16 16:13:23 -2217.784715 0.0755 MDMin: 17 16:13:25 -2217.785257 0.0524 MDMin: 18 16:13:26 -2217.785728 0.0399 MDMin: 19 16:13:28 -2217.786236 0.0407 MDMin: 20 16:13:30 -2217.786726 0.0470 MDMin: 21 16:13:32 -2217.787092 0.0423 MDMin: 22 16:13:33 -2217.787385 0.0251 MDMin: 23 16:13:34 -2217.787708 0.0273 MDMin: 24 16:13:36 -2217.788041 0.0309 MDMin: 25 16:13:37 -2217.788296 0.0348 MDMin: 26 16:13:39 -2217.788477 0.0174 MDMin: 27 16:13:40 -2217.788679 0.0181 MDMin: 28 16:13:41 -2217.788904 0.0219 MDMin: 29 16:13:42 -2217.789088 0.0292 MDMin: 30 16:13:43 -2217.789202 0.0137 MDMin: 31 16:13:44 -2217.789324 0.0123 MDMin: 32 16:13:46 -2217.789472 0.0149 MDMin: 33 16:13:48 -2217.789605 0.0234 MDMin: 34 16:13:49 -2217.789683 0.0130 MDMin: 35 16:13:50 -2217.789753 0.0085 MDMin: 36 16:13:51 -2217.789844 0.0093 MDMin: 37 16:13:53 -2217.789940 0.0165 MDMin: 38 16:13:54 -2217.790003 0.0149 MDMin: 39 16:13:56 -2217.790040 0.0050 MDMin: 40 16:13:57 -2217.790095 0.0049 MDMin: 41 16:13:59 -2217.790166 0.0095 MDMin: 42 16:14:00 -2217.790225 0.0166 MDMin: 43 16:14:01 -2217.790247 0.0040 MDMin: 44 16:14:02 -2217.790279 0.0034 MDMin: 45 16:14:03 -2217.790323 0.0055 MDMin: 46 16:14:03 -2217.790367 0.0119 MDMin: 47 16:14:04 -2217.790386 0.0076 MDMin: 48 16:14:05 -2217.790399 0.0024 MDMin: 49 16:14:06 -2217.790422 0.0024 MDMin: 50 16:14:07 -2217.790455 0.0024 MDMin: 51 16:14:08 -2217.790492 0.0075 MDMin: 52 16:14:09 -2217.790510 0.0123 MDMin: 53 16:14:10 -2217.790513 0.0053 MDMin: 54 16:14:12 -2217.790526 0.0053 MDMin: 55 16:14:13 -2217.790534 0.0020 MDMin: 56 16:14:14 -2217.790545 0.0018 MDMin: 57 16:14:15 -2217.790560 0.0034 MDMin: 58 16:14:16 -2217.790573 0.0055 MDMin: 59 16:14:17 -2217.790578 0.0018 MDMin: 60 16:14:18 -2217.790586 0.0013 MDMin: 61 16:14:19 -2217.790596 0.0021 MDMin: 62 16:14:21 -2217.790608 0.0040 MDMin: 63 16:14:23 -2217.790614 0.0029 MDMin: 64 16:14:24 -2217.790618 0.0010 Optimization terminated successfully. Current function value: 2217.781169 Iterations: 16 Function evaluations: 32 Formation Energy: 1.343601097534247 Migration Energy: 1.4252294903762959 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:14:29 -3836.638266 2.6696 MDMin: 1 16:14:31 -3837.115421 1.5422 MDMin: 2 16:14:32 -3837.466805 0.3487 MDMin: 3 16:14:32 -3837.529594 0.3035 MDMin: 4 16:14:34 -3837.553136 0.1915 MDMin: 5 16:14:35 -3837.564577 0.1382 MDMin: 6 16:14:36 -3837.570230 0.1423 MDMin: 7 16:14:37 -3837.573547 0.1269 MDMin: 8 16:14:39 -3837.575701 0.1215 MDMin: 9 16:14:40 -3837.577286 0.0839 MDMin: 10 16:14:41 -3837.578729 0.0815 MDMin: 11 16:14:43 -3837.580095 0.1005 MDMin: 12 16:14:43 -3837.581184 0.1067 MDMin: 13 16:14:45 -3837.581951 0.0802 MDMin: 14 16:14:46 -3837.582655 0.0664 MDMin: 15 16:14:47 -3837.583407 0.0628 MDMin: 16 16:14:49 -3837.584098 0.0741 MDMin: 17 16:14:51 -3837.584618 0.0513 MDMin: 18 16:14:52 -3837.585076 0.0393 MDMin: 19 16:14:53 -3837.585573 0.0404 MDMin: 20 16:14:55 -3837.586053 0.0466 MDMin: 21 16:14:56 -3837.586418 0.0421 MDMin: 22 16:14:57 -3837.586714 0.0254 MDMin: 23 16:14:58 -3837.587043 0.0278 MDMin: 24 16:15:00 -3837.587387 0.0314 MDMin: 25 16:15:01 -3837.587658 0.0356 MDMin: 26 16:15:01 -3837.587855 0.0189 MDMin: 27 16:15:03 -3837.588074 0.0192 MDMin: 28 16:15:05 -3837.588321 0.0228 MDMin: 29 16:15:06 -3837.588532 0.0305 MDMin: 30 16:15:07 -3837.588672 0.0165 MDMin: 31 16:15:09 -3837.588815 0.0139 MDMin: 32 16:15:10 -3837.588987 0.0160 MDMin: 33 16:15:11 -3837.589153 0.0244 MDMin: 34 16:15:12 -3837.589263 0.0169 MDMin: 35 16:15:13 -3837.589354 0.0104 MDMin: 36 16:15:14 -3837.589470 0.0105 MDMin: 37 16:15:14 -3837.589598 0.0177 MDMin: 38 16:15:15 -3837.589695 0.0185 MDMin: 39 16:15:16 -3837.589754 0.0080 MDMin: 40 16:15:17 -3837.589830 0.0071 MDMin: 41 16:15:18 -3837.589927 0.0118 MDMin: 42 16:15:18 -3837.590013 0.0182 MDMin: 43 16:15:20 -3837.590057 0.0087 MDMin: 44 16:15:20 -3837.590104 0.0055 MDMin: 45 16:15:21 -3837.590167 0.0073 MDMin: 46 16:15:22 -3837.590236 0.0132 MDMin: 47 16:15:23 -3837.590280 0.0125 MDMin: 48 16:15:24 -3837.590306 0.0033 MDMin: 49 16:15:25 -3837.590347 0.0034 MDMin: 50 16:15:25 -3837.590402 0.0070 MDMin: 51 16:15:26 -3837.590455 0.0146 MDMin: 52 16:15:27 -3837.590475 0.0061 MDMin: 53 16:15:28 -3837.590495 0.0026 MDMin: 54 16:15:29 -3837.590527 0.0036 MDMin: 55 16:15:29 -3837.590566 0.0073 MDMin: 56 16:15:30 -3837.590596 0.0128 MDMin: 57 16:15:31 -3837.590607 0.0019 MDMin: 58 16:15:31 -3837.590628 0.0018 MDMin: 59 16:15:33 -3837.590658 0.0019 MDMin: 60 16:15:33 -3837.590695 0.0059 MDMin: 61 16:15:35 -3837.590723 0.0160 MDMin: 62 16:15:35 -3837.590727 0.0056 MDMin: 63 16:15:36 -3837.590742 0.0074 MDMin: 64 16:15:37 -3837.590749 0.0019 MDMin: 65 16:15:38 -3837.590761 0.0019 MDMin: 66 16:15:39 -3837.590776 0.0034 MDMin: 67 16:15:40 -3837.590792 0.0072 MDMin: 68 16:15:40 -3837.590800 0.0037 MDMin: 69 16:15:41 -3837.590806 0.0013 MDMin: 70 16:15:42 -3837.590816 0.0015 MDMin: 71 16:15:43 -3837.590829 0.0033 MDMin: 72 16:15:44 -3837.590841 0.0066 MDMin: 73 16:15:44 -3837.590846 0.0013 MDMin: 74 16:15:45 -3837.590852 0.0010 MDMin: 75 16:15:46 -3837.590862 0.0019 MDMin: 76 16:15:47 -3837.590873 0.0044 MDMin: 77 16:15:47 -3837.590879 0.0041 MDMin: 78 16:15:48 -3837.590882 0.0006 Optimization terminated successfully. Current function value: 3837.581385 Iterations: 15 Function evaluations: 30 Formation Energy: 1.3433594505404471 Migration Energy: 1.4252557728159445 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 1.4238066630066442, 1.3445104429815729] [5, 1.4252294903762959, 1.343601097534247] [6, 1.4252557728159445, 1.3433594505404471] [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: [1.4238066630066442, 1.4252294903762959] Fitting Results: (array([ 1.42672229, -0.18660031]), 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: [1.4252294903762959, 1.4252557728159445] Fitting Results: (array([ 1.42529188, -0.00779809]), 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: [1.4238066630066442, 1.4252294903762959, 1.4252557728159445] Fitting Results: (array([ 1.42609318, -0.14113127]), array([1.10896533e-07]), 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: [1.3445104429815729, 1.343601097534247] Fitting Results: (array([1.34264703, 0.11925842]), 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: [1.343601097534247, 1.3433594505404471] Fitting Results: (array([1.34302752, 0.07169746]), 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: [1.3445104429815729, 1.343601097534247, 1.3433594505404471] Fitting Results: (array([1.34281437, 0.10716377]), array([7.84645253e-09]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [1.4252918750682098, 0.0008013042923094016] Vacancy Formation Energy: [1.3430275178566566, 0.00021314500557534366] 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" 1.4252918750682098 "source-unit" "eV" "source-std-uncert-value" 0.0008013042923094016 } "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" 3.5200000256299973 "source-unit" "angstrom" } "host-b" { "source-value" 3.5200000256299973 "source-unit" "angstrom" } "host-c" { "source-value" 3.5200000256299973 "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" [ "Ni" ] } } { "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" 1.3430275178566566 "source-unit" "eV" "source-std-uncert-value" 0.00021314500557534366 } "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" 3.5200000256299973 "source-unit" "angstrom" } "host-b" { "source-value" 3.5200000256299973 "source-unit" "angstrom" } "host-c" { "source-value" 3.5200000256299973 "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" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" -17.800000000430998 "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" 3.5200000256299973 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.5200000256299973 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.5200000256299973 "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" [ "Ni" ] } } ]