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 SNAP_ZuoChenLi_2019_Ni__MO_365106510449_000 fcc [3.521521747112274] 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 17:33:27 -1470.889426 1.9270 MDMin: 1 17:33:32 -1471.144324 1.2587 MDMin: 2 17:33:36 -1471.389980 0.2676 MDMin: 3 17:33:40 -1471.451262 0.2798 MDMin: 4 17:33:45 -1471.471545 0.1654 MDMin: 5 17:33:49 -1471.484813 0.0826 MDMin: 6 17:33:54 -1471.492272 0.0877 MDMin: 7 17:33:56 -1471.498358 0.1106 MDMin: 8 17:34:01 -1471.501439 0.1532 MDMin: 9 17:34:05 -1471.502543 0.0548 MDMin: 10 17:34:08 -1471.504204 0.0922 MDMin: 11 17:34:13 -1471.505592 0.1257 MDMin: 12 17:34:16 -1471.506287 0.0943 MDMin: 13 17:34:18 -1471.506802 0.0423 MDMin: 14 17:34:22 -1471.507450 0.0404 MDMin: 15 17:34:24 -1471.508100 0.0564 MDMin: 16 17:34:28 -1471.508508 0.0449 MDMin: 17 17:34:33 -1471.508766 0.0188 MDMin: 18 17:34:39 -1471.509107 0.0180 MDMin: 19 17:34:45 -1471.509480 0.0275 MDMin: 20 17:34:48 -1471.509713 0.0322 MDMin: 21 17:34:52 -1471.509817 0.0102 MDMin: 22 17:34:56 -1471.509997 0.0100 MDMin: 23 17:34:59 -1471.510227 0.0109 MDMin: 24 17:35:03 -1471.510416 0.0281 MDMin: 25 17:35:08 -1471.510457 0.0063 MDMin: 26 17:35:12 -1471.510524 0.0059 MDMin: 27 17:35:14 -1471.510614 0.0052 MDMin: 28 17:35:17 -1471.510700 0.0107 MDMin: 29 17:35:19 -1471.510726 0.0061 MDMin: 30 17:35:24 -1471.510735 0.0039 MDMin: 31 17:35:27 -1471.510761 0.0038 MDMin: 32 17:35:33 -1471.510791 0.0037 MDMin: 33 17:35:38 -1471.510813 0.0052 MDMin: 34 17:35:44 -1471.510824 0.0026 MDMin: 35 17:35:49 -1471.510838 0.0024 MDMin: 36 17:35:53 -1471.510858 0.0022 MDMin: 37 17:35:56 -1471.510875 0.0043 MDMin: 38 17:35:59 -1471.510881 0.0017 MDMin: 39 17:36:02 -1471.510890 0.0015 MDMin: 40 17:36:07 -1471.510904 0.0014 MDMin: 41 17:36:12 -1471.510919 0.0028 MDMin: 42 17:36:16 -1471.510924 0.0013 MDMin: 43 17:36:20 -1471.510926 0.0010 MDMin: 44 17:36:25 -1471.510933 0.0009 Optimization terminated successfully. Current function value: 1471.504819 Iterations: 15 Function evaluations: 30 Formation Energy: 1.4659830791158583 Migration Energy: 1.109300609095044 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 17:36:54 -2881.380518 1.9337 MDMin: 1 17:37:01 -2881.636966 1.2617 MDMin: 2 17:37:08 -2881.883274 0.2674 MDMin: 3 17:37:13 -2881.944491 0.2820 MDMin: 4 17:37:21 -2881.964978 0.1651 MDMin: 5 17:37:26 -2881.978256 0.0846 MDMin: 6 17:37:35 -2881.985695 0.0891 MDMin: 7 17:37:40 -2881.991762 0.1103 MDMin: 8 17:37:45 -2881.994948 0.1499 MDMin: 9 17:37:51 -2881.996196 0.0587 MDMin: 10 17:37:59 -2881.997975 0.0968 MDMin: 11 17:38:07 -2881.999544 0.1375 MDMin: 12 17:38:16 -2882.000401 0.1054 MDMin: 13 17:38:19 -2882.001038 0.0493 MDMin: 14 17:38:25 -2882.001854 0.0445 MDMin: 15 17:38:32 -2882.002718 0.0647 MDMin: 16 17:38:39 -2882.003316 0.0557 MDMin: 17 17:38:45 -2882.003705 0.0246 MDMin: 18 17:38:52 -2882.004201 0.0229 MDMin: 19 17:38:58 -2882.004768 0.0321 MDMin: 20 17:39:04 -2882.005182 0.0421 MDMin: 21 17:39:11 -2882.005398 0.0153 MDMin: 22 17:39:16 -2882.005693 0.0158 MDMin: 23 17:39:21 -2882.006066 0.0239 MDMin: 24 17:39:26 -2882.006369 0.0403 MDMin: 25 17:39:33 -2882.006494 0.0113 MDMin: 26 17:39:40 -2882.006655 0.0107 MDMin: 27 17:39:46 -2882.006871 0.0142 MDMin: 28 17:39:51 -2882.007073 0.0283 MDMin: 29 17:39:58 -2882.007160 0.0140 MDMin: 30 17:40:03 -2882.007229 0.0075 MDMin: 31 17:40:08 -2882.007338 0.0066 MDMin: 32 17:40:14 -2882.007471 0.0130 MDMin: 33 17:40:20 -2882.007571 0.0220 MDMin: 34 17:40:25 -2882.007600 0.0049 MDMin: 35 17:40:30 -2882.007660 0.0045 MDMin: 36 17:40:34 -2882.007743 0.0042 MDMin: 37 17:40:40 -2882.007836 0.0073 MDMin: 38 17:40:45 -2882.007907 0.0274 MDMin: 39 17:40:50 -2882.007914 0.0104 MDMin: 40 17:40:54 -2882.007939 0.0150 MDMin: 41 17:41:00 -2882.007944 0.0066 MDMin: 42 17:41:04 -2882.007963 0.0064 MDMin: 43 17:41:10 -2882.007976 0.0041 MDMin: 44 17:41:14 -2882.007990 0.0032 MDMin: 45 17:41:19 -2882.008007 0.0045 MDMin: 46 17:41:25 -2882.008022 0.0051 MDMin: 47 17:41:32 -2882.008031 0.0032 MDMin: 48 17:41:37 -2882.008041 0.0021 MDMin: 49 17:41:40 -2882.008053 0.0029 MDMin: 50 17:41:44 -2882.008065 0.0038 MDMin: 51 17:41:48 -2882.008072 0.0031 MDMin: 52 17:41:53 -2882.008078 0.0015 MDMin: 53 17:41:57 -2882.008087 0.0017 MDMin: 54 17:42:01 -2882.008097 0.0024 MDMin: 55 17:42:06 -2882.008105 0.0034 MDMin: 56 17:42:10 -2882.008109 0.0012 MDMin: 57 17:42:15 -2882.008116 0.0011 MDMin: 58 17:42:20 -2882.008125 0.0012 MDMin: 59 17:42:25 -2882.008135 0.0031 MDMin: 60 17:42:28 -2882.008139 0.0011 MDMin: 61 17:42:34 -2882.008142 0.0008 Optimization terminated successfully. Current function value: 2882.001933 Iterations: 15 Function evaluations: 30 Formation Energy: 1.46439722633977 Migration Energy: 1.1061060810125127 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 17:43:14 -4985.558725 1.9322 MDMin: 1 17:43:22 -4985.814870 1.2606 MDMin: 2 17:43:29 -4986.060931 0.2677 MDMin: 3 17:43:36 -4986.122095 0.2820 MDMin: 4 17:43:42 -4986.142596 0.1650 MDMin: 5 17:43:49 -4986.155876 0.0847 MDMin: 6 17:43:55 -4986.163336 0.0891 MDMin: 7 17:44:04 -4986.169403 0.1106 MDMin: 8 17:44:10 -4986.172571 0.1494 MDMin: 9 17:44:18 -4986.173808 0.0577 MDMin: 10 17:44:26 -4986.175582 0.0961 MDMin: 11 17:44:33 -4986.177154 0.1368 MDMin: 12 17:44:41 -4986.178017 0.1060 MDMin: 13 17:44:49 -4986.178659 0.0493 MDMin: 14 17:44:56 -4986.179487 0.0446 MDMin: 15 17:45:02 -4986.180374 0.0650 MDMin: 16 17:45:10 -4986.181003 0.0568 MDMin: 17 17:45:16 -4986.181417 0.0254 MDMin: 18 17:45:23 -4986.181940 0.0235 MDMin: 19 17:45:30 -4986.182549 0.0325 MDMin: 20 17:45:37 -4986.183014 0.0433 MDMin: 21 17:45:44 -4986.183271 0.0178 MDMin: 22 17:45:52 -4986.183601 0.0172 MDMin: 23 17:46:00 -4986.184019 0.0245 MDMin: 24 17:46:07 -4986.184380 0.0392 MDMin: 25 17:46:14 -4986.184557 0.0159 MDMin: 26 17:46:22 -4986.184751 0.0125 MDMin: 27 17:46:28 -4986.185012 0.0146 MDMin: 28 17:46:33 -4986.185277 0.0263 MDMin: 29 17:46:39 -4986.185428 0.0188 MDMin: 30 17:46:45 -4986.185528 0.0085 MDMin: 31 17:46:51 -4986.185685 0.0075 MDMin: 32 17:46:57 -4986.185886 0.0135 MDMin: 33 17:47:02 -4986.186054 0.0224 MDMin: 34 17:47:09 -4986.186115 0.0067 MDMin: 35 17:47:15 -4986.186202 0.0058 MDMin: 36 17:47:21 -4986.186326 0.0075 MDMin: 37 17:47:28 -4986.186452 0.0141 MDMin: 38 17:47:36 -4986.186510 0.0110 MDMin: 39 17:47:42 -4986.186542 0.0044 MDMin: 40 17:47:48 -4986.186607 0.0042 MDMin: 41 17:47:56 -4986.186699 0.0039 MDMin: 42 17:48:01 -4986.186808 0.0044 MDMin: 43 17:48:07 -4986.186899 0.0141 MDMin: 44 17:48:13 -4986.186912 0.0031 MDMin: 45 17:48:19 -4986.186951 0.0042 MDMin: 46 17:48:26 -4986.186984 0.0053 MDMin: 47 17:48:32 -4986.187002 0.0030 MDMin: 48 17:48:38 -4986.187022 0.0026 MDMin: 49 17:48:44 -4986.187050 0.0028 MDMin: 50 17:48:52 -4986.187077 0.0041 MDMin: 51 17:48:58 -4986.187092 0.0030 MDMin: 52 17:49:04 -4986.187104 0.0021 MDMin: 53 17:49:11 -4986.187121 0.0021 MDMin: 54 17:49:18 -4986.187144 0.0022 MDMin: 55 17:49:24 -4986.187162 0.0039 MDMin: 56 17:49:30 -4986.187169 0.0018 MDMin: 57 17:49:36 -4986.187181 0.0016 MDMin: 58 17:49:43 -4986.187198 0.0016 MDMin: 59 17:49:49 -4986.187215 0.0028 MDMin: 60 17:49:56 -4986.187223 0.0019 MDMin: 61 17:50:01 -4986.187228 0.0014 MDMin: 62 17:50:09 -4986.187237 0.0013 MDMin: 63 17:50:17 -4986.187251 0.0012 MDMin: 64 17:50:23 -4986.187269 0.0011 MDMin: 65 17:50:30 -4986.187291 0.0010 MDMin: 66 17:50:38 -4986.187314 0.0045 MDMin: 67 17:50:46 -4986.187317 0.0011 MDMin: 68 17:50:52 -4986.187319 0.0008 Optimization terminated successfully. Current function value: 4986.181045 Iterations: 15 Function evaluations: 30 Formation Energy: 1.4636820183341115 Migration Energy: 1.104796987418922 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 1.109300609095044, 1.4659830791158583] [5, 1.1061060810125127, 1.46439722633977] [6, 1.104796987418922, 1.4636820183341115] [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: [1.109300609095044, 1.1061060810125127] Fitting Results: (array([1.10275444, 0.4189545 ]), 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: [1.1061060810125127, 1.104796987418922] Fitting Results: (array([1.10299878, 0.38841238]), 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: [1.109300609095044, 1.1061060810125127, 1.104796987418922] Fitting Results: (array([1.10286191, 0.41118771]), array([3.23571623e-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: [1.4659830791158583, 1.46439722633977] Fitting Results: (array([1.46273338, 0.20798069]), 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: [1.46439722633977, 1.4636820183341115] Fitting Results: (array([1.46269959, 0.21220457]), 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: [1.4659830791158583, 1.46439722633977, 1.4636820183341115] Fitting Results: (array([1.46271852, 0.20905482]), array([6.18864422e-11]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [1.1029987819332208, 0.00013687486338387345] Vacancy Formation Energy: [1.4626995897549104, 1.892937360459257e-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" 1.1029987819332208 "source-unit" "eV" "source-std-uncert-value" 0.00013687486338387345 } "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" 3.521521747112274 "source-unit" "angstrom" } "host-b" { "source-value" 3.521521747112274 "source-unit" "angstrom" } "host-c" { "source-value" 3.521521747112274 "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" 1.4626995897549104 "source-unit" "eV" "source-std-uncert-value" 1.892937360459257e-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" 3.521521747112274 "source-unit" "angstrom" } "host-b" { "source-value" 3.521521747112274 "source-unit" "angstrom" } "host-c" { "source-value" 3.521521747112274 "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" -23.12282514216359 "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" 3.521521747112274 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.521521747112274 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.521521747112274 "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" ] } } ]