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: Na Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 bcc [5.576890356838703] Cell Size Min: 5 Cell Size Max: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Calculating Size 5 ... Step Time Energy fmax MDMin: 0 13:16:58 -8.075636 0.0127 MDMin: 1 13:16:58 -8.075657 0.0127 MDMin: 2 13:16:59 -8.075720 0.0126 MDMin: 3 13:16:59 -8.075823 0.0125 MDMin: 4 13:16:59 -8.075965 0.0123 MDMin: 5 13:16:59 -8.076143 0.0120 MDMin: 6 13:16:59 -8.076356 0.0117 MDMin: 7 13:17:00 -8.076598 0.0114 MDMin: 8 13:17:00 -8.076868 0.0110 MDMin: 9 13:17:00 -8.077160 0.0105 MDMin: 10 13:17:00 -8.077471 0.0101 MDMin: 11 13:17:00 -8.077797 0.0096 MDMin: 12 13:17:01 -8.078133 0.0091 MDMin: 13 13:17:01 -8.078476 0.0085 MDMin: 14 13:17:01 -8.078821 0.0079 MDMin: 15 13:17:01 -8.079166 0.0074 MDMin: 16 13:17:01 -8.079508 0.0068 MDMin: 17 13:17:02 -8.079845 0.0062 MDMin: 18 13:17:02 -8.080174 0.0057 MDMin: 19 13:17:02 -8.080495 0.0051 MDMin: 20 13:17:02 -8.080807 0.0046 MDMin: 21 13:17:02 -8.081110 0.0045 MDMin: 22 13:17:03 -8.081403 0.0044 MDMin: 23 13:17:03 -8.081688 0.0042 MDMin: 24 13:17:03 -8.081964 0.0041 MDMin: 25 13:17:03 -8.082234 0.0039 MDMin: 26 13:17:03 -8.082496 0.0038 MDMin: 27 13:17:04 -8.082753 0.0036 MDMin: 28 13:17:04 -8.083004 0.0035 MDMin: 29 13:17:04 -8.083251 0.0034 MDMin: 30 13:17:04 -8.083493 0.0032 MDMin: 31 13:17:04 -8.083730 0.0031 MDMin: 32 13:17:05 -8.083964 0.0030 MDMin: 33 13:17:05 -8.084194 0.0028 MDMin: 34 13:17:05 -8.084421 0.0027 MDMin: 35 13:17:05 -8.084644 0.0026 MDMin: 36 13:17:05 -8.084863 0.0025 MDMin: 37 13:17:05 -8.085078 0.0024 MDMin: 38 13:17:06 -8.085290 0.0023 MDMin: 39 13:17:06 -8.085498 0.0022 MDMin: 40 13:17:06 -8.085702 0.0021 MDMin: 41 13:17:06 -8.085902 0.0020 MDMin: 42 13:17:06 -8.086098 0.0020 MDMin: 43 13:17:07 -8.086289 0.0019 MDMin: 44 13:17:07 -8.086476 0.0018 MDMin: 45 13:17:07 -8.086658 0.0017 MDMin: 46 13:17:07 -8.086836 0.0017 MDMin: 47 13:17:07 -8.087008 0.0016 MDMin: 48 13:17:08 -8.087176 0.0015 MDMin: 49 13:17:08 -8.087338 0.0015 MDMin: 50 13:17:08 -8.087495 0.0014 MDMin: 51 13:17:08 -8.087645 0.0013 MDMin: 52 13:17:08 -8.087791 0.0013 MDMin: 53 13:17:09 -8.087930 0.0012 MDMin: 54 13:17:09 -8.088062 0.0011 MDMin: 55 13:17:09 -8.088189 0.0011 MDMin: 56 13:17:09 -8.088308 0.0010 MDMin: 57 13:17:09 -8.088418 0.0013 MDMin: 58 13:17:10 -8.088516 0.0021 MDMin: 59 13:17:10 -8.088592 0.0027 MDMin: 60 13:17:10 -8.088638 0.0015 MDMin: 61 13:17:10 -8.088672 0.0008 Optimization terminated successfully. Current function value: 8.088605 Iterations: 15 Function evaluations: 30 Formation Energy: 0.02740191682457649 Migration Energy: 0.008400672686557087 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 13:17:12 -14.013958 0.0127 MDMin: 1 13:17:12 -14.013979 0.0127 MDMin: 2 13:17:12 -14.014041 0.0126 MDMin: 3 13:17:12 -14.014145 0.0125 MDMin: 4 13:17:13 -14.014286 0.0123 MDMin: 5 13:17:13 -14.014465 0.0120 MDMin: 6 13:17:13 -14.014677 0.0117 MDMin: 7 13:17:13 -14.014920 0.0114 MDMin: 8 13:17:14 -14.015190 0.0110 MDMin: 9 13:17:14 -14.015482 0.0105 MDMin: 10 13:17:14 -14.015793 0.0101 MDMin: 11 13:17:14 -14.016119 0.0096 MDMin: 12 13:17:15 -14.016455 0.0091 MDMin: 13 13:17:15 -14.016798 0.0085 MDMin: 14 13:17:15 -14.017143 0.0079 MDMin: 15 13:17:15 -14.017488 0.0074 MDMin: 16 13:17:16 -14.017830 0.0068 MDMin: 17 13:17:16 -14.018167 0.0062 MDMin: 18 13:17:16 -14.018497 0.0057 MDMin: 19 13:17:16 -14.018818 0.0051 MDMin: 20 13:17:17 -14.019130 0.0046 MDMin: 21 13:17:17 -14.019433 0.0045 MDMin: 22 13:17:17 -14.019726 0.0044 MDMin: 23 13:17:18 -14.020011 0.0042 MDMin: 24 13:17:18 -14.020288 0.0041 MDMin: 25 13:17:18 -14.020558 0.0039 MDMin: 26 13:17:18 -14.020821 0.0038 MDMin: 27 13:17:19 -14.021079 0.0036 MDMin: 28 13:17:19 -14.021331 0.0035 MDMin: 29 13:17:19 -14.021578 0.0034 MDMin: 30 13:17:19 -14.021821 0.0032 MDMin: 31 13:17:20 -14.022060 0.0031 MDMin: 32 13:17:20 -14.022295 0.0030 MDMin: 33 13:17:20 -14.022527 0.0029 MDMin: 34 13:17:20 -14.022756 0.0027 MDMin: 35 13:17:21 -14.022981 0.0026 MDMin: 36 13:17:21 -14.023203 0.0025 MDMin: 37 13:17:21 -14.023422 0.0024 MDMin: 38 13:17:21 -14.023637 0.0023 MDMin: 39 13:17:22 -14.023850 0.0022 MDMin: 40 13:17:22 -14.024059 0.0021 MDMin: 41 13:17:22 -14.024264 0.0021 MDMin: 42 13:17:22 -14.024466 0.0020 MDMin: 43 13:17:23 -14.024665 0.0019 MDMin: 44 13:17:23 -14.024860 0.0019 MDMin: 45 13:17:23 -14.025052 0.0018 MDMin: 46 13:17:23 -14.025240 0.0017 MDMin: 47 13:17:24 -14.025423 0.0017 MDMin: 48 13:17:24 -14.025603 0.0016 MDMin: 49 13:17:24 -14.025779 0.0015 MDMin: 50 13:17:24 -14.025951 0.0015 MDMin: 51 13:17:25 -14.026119 0.0014 MDMin: 52 13:17:25 -14.026282 0.0013 MDMin: 53 13:17:25 -14.026441 0.0013 MDMin: 54 13:17:25 -14.026595 0.0012 MDMin: 55 13:17:26 -14.026744 0.0012 MDMin: 56 13:17:26 -14.026889 0.0012 MDMin: 57 13:17:26 -14.027029 0.0011 MDMin: 58 13:17:26 -14.027164 0.0011 MDMin: 59 13:17:27 -14.027293 0.0010 MDMin: 60 13:17:27 -14.027416 0.0011 MDMin: 61 13:17:27 -14.027529 0.0017 MDMin: 62 13:17:27 -14.027628 0.0023 MDMin: 63 13:17:28 -14.027702 0.0022 MDMin: 64 13:17:28 -14.027755 0.0012 MDMin: 65 13:17:28 -14.027801 0.0009 Optimization terminated successfully. Current function value: 14.027735 Iterations: 15 Function evaluations: 30 Formation Energy: 0.02740227327420186 Migration Energy: 0.007592379958257567 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 13:17:30 -22.301506 0.0127 MDMin: 1 13:17:30 -22.301527 0.0127 MDMin: 2 13:17:30 -22.301590 0.0126 MDMin: 3 13:17:31 -22.301693 0.0125 MDMin: 4 13:17:31 -22.301835 0.0123 MDMin: 5 13:17:31 -22.302013 0.0120 MDMin: 6 13:17:32 -22.302226 0.0117 MDMin: 7 13:17:32 -22.302468 0.0114 MDMin: 8 13:17:32 -22.302738 0.0110 MDMin: 9 13:17:33 -22.303030 0.0105 MDMin: 10 13:17:33 -22.303341 0.0101 MDMin: 11 13:17:33 -22.303667 0.0096 MDMin: 12 13:17:34 -22.304003 0.0091 MDMin: 13 13:17:34 -22.304346 0.0085 MDMin: 14 13:17:34 -22.304691 0.0079 MDMin: 15 13:17:35 -22.305037 0.0074 MDMin: 16 13:17:35 -22.305379 0.0068 MDMin: 17 13:17:35 -22.305715 0.0062 MDMin: 18 13:17:36 -22.306045 0.0057 MDMin: 19 13:17:36 -22.306366 0.0051 MDMin: 20 13:17:36 -22.306678 0.0046 MDMin: 21 13:17:37 -22.306981 0.0045 MDMin: 22 13:17:37 -22.307275 0.0044 MDMin: 23 13:17:37 -22.307560 0.0042 MDMin: 24 13:17:38 -22.307837 0.0041 MDMin: 25 13:17:38 -22.308106 0.0039 MDMin: 26 13:17:38 -22.308370 0.0038 MDMin: 27 13:17:39 -22.308627 0.0036 MDMin: 28 13:17:39 -22.308879 0.0035 MDMin: 29 13:17:39 -22.309127 0.0034 MDMin: 30 13:17:40 -22.309370 0.0032 MDMin: 31 13:17:40 -22.309609 0.0031 MDMin: 32 13:17:40 -22.309844 0.0030 MDMin: 33 13:17:41 -22.310077 0.0029 MDMin: 34 13:17:41 -22.310305 0.0027 MDMin: 35 13:17:41 -22.310531 0.0026 MDMin: 36 13:17:42 -22.310753 0.0025 MDMin: 37 13:17:42 -22.310972 0.0024 MDMin: 38 13:17:42 -22.311189 0.0023 MDMin: 39 13:17:43 -22.311402 0.0022 MDMin: 40 13:17:43 -22.311611 0.0022 MDMin: 41 13:17:43 -22.311818 0.0021 MDMin: 42 13:17:44 -22.312022 0.0020 MDMin: 43 13:17:44 -22.312222 0.0019 MDMin: 44 13:17:44 -22.312419 0.0019 MDMin: 45 13:17:45 -22.312612 0.0018 MDMin: 46 13:17:45 -22.312803 0.0017 MDMin: 47 13:17:45 -22.312989 0.0017 MDMin: 48 13:17:46 -22.313173 0.0016 MDMin: 49 13:17:46 -22.313352 0.0015 MDMin: 50 13:17:46 -22.313528 0.0015 MDMin: 51 13:17:47 -22.313701 0.0014 MDMin: 52 13:17:47 -22.313870 0.0014 MDMin: 53 13:17:47 -22.314035 0.0013 MDMin: 54 13:17:48 -22.314196 0.0013 MDMin: 55 13:17:48 -22.314354 0.0012 MDMin: 56 13:17:48 -22.314508 0.0012 MDMin: 57 13:17:49 -22.314658 0.0011 MDMin: 58 13:17:49 -22.314804 0.0011 MDMin: 59 13:17:49 -22.314946 0.0011 MDMin: 60 13:17:50 -22.315084 0.0010 MDMin: 61 13:17:50 -22.315217 0.0010 MDMin: 62 13:17:50 -22.315345 0.0012 MDMin: 63 13:17:51 -22.315464 0.0016 MDMin: 64 13:17:51 -22.315570 0.0021 MDMin: 65 13:17:51 -22.315657 0.0021 MDMin: 66 13:17:52 -22.315724 0.0014 MDMin: 67 13:17:52 -22.315781 0.0009 Optimization terminated successfully. Current function value: 22.315716 Iterations: 15 Function evaluations: 30 Formation Energy: 0.0274022820494082 Migration Energy: 0.007159520624778537 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.008400672686557087, 0.02740191682457649] [6, 0.007592379958257567, 0.02740227327420186] [7, 0.007159520624778537, 0.0274022820494082] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.008400672686557087, 0.007592379958257567] Fitting Results: (array([0.00648209, 0.23982312]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.007592379958257567, 0.007159520624778537] Fitting Results: (array([0.00642332, 0.25251718]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.008400672686557087, 0.007592379958257567, 0.007159520624778537] Fitting Results: (array([0.00645574, 0.24350775]), array([1.33960964e-10]), 2, array([1.73207406, 0.00365829])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.02740191682457649, 0.02740227327420186] Fitting Results: (array([ 0.02740276, -0.00010576]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.02740227327420186, 0.0274022820494082] Fitting Results: (array([ 2.74022970e-02, -5.11919282e-06]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.02740191682457649, 0.02740227327420186, 0.0274022820494082] Fitting Results: (array([ 2.74025540e-02, -7.65474406e-05]), array([8.42021261e-15]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.006423318923743336, 3.242290362730042e-05] Vacancy Formation Energy: [0.027402296974168603, 2.5705396180381035e-07] 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" 0.006423318923743336 "source-unit" "eV" "source-std-uncert-value" 3.242290362730042e-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" [ "bcc" ] } "host-a" { "source-value" 5.576890356838703 "source-unit" "angstrom" } "host-b" { "source-value" 5.576890356838703 "source-unit" "angstrom" } "host-c" { "source-value" 5.576890356838703 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Na" ] } } { "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" 0.027402296974168603 "source-unit" "eV" "source-std-uncert-value" 2.5705396180381035e-07 } "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" [ "bcc" ] } "host-a" { "source-value" 5.576890356838703 "source-unit" "angstrom" } "host-b" { "source-value" 5.576890356838703 "source-unit" "angstrom" } "host-c" { "source-value" 5.576890356838703 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Na" ] } "reservoir-cohesive-potential-energy" { "source-value" -0.06525628621734843 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.576890356838703 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.576890356838703 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.576890356838703 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Na" ] } } ]