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: Si SNAP_ZuoChenLi_2019_Si__MO_869330304805_000 diamond [5.474051356315613] Cell Size Min: 3 Cell Size Max: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Calculating Size 3 ... Step Time Energy fmax MDMin: 0 12:57:06 -1161.648501 0.8604 MDMin: 1 12:57:08 -1161.706669 0.6931 MDMin: 2 12:57:10 -1161.804966 0.3321 MDMin: 3 12:57:12 -1161.884484 0.1804 MDMin: 4 12:57:14 -1161.928998 0.1470 MDMin: 5 12:57:16 -1161.940277 0.1209 MDMin: 6 12:57:18 -1161.945579 0.0940 MDMin: 7 12:57:20 -1161.952095 0.0651 MDMin: 8 12:57:21 -1161.956752 0.0487 MDMin: 9 12:57:23 -1161.961071 0.0451 MDMin: 10 12:57:26 -1161.963570 0.0412 MDMin: 11 12:57:28 -1161.965549 0.0273 MDMin: 12 12:57:30 -1161.966799 0.0218 MDMin: 13 12:57:31 -1161.968152 0.0201 MDMin: 14 12:57:33 -1161.969031 0.0199 MDMin: 15 12:57:35 -1161.969620 0.0173 MDMin: 16 12:57:37 -1161.970013 0.0128 MDMin: 17 12:57:39 -1161.970358 0.0108 MDMin: 18 12:57:41 -1161.970717 0.0101 MDMin: 19 12:57:43 -1161.970927 0.0115 MDMin: 20 12:57:45 -1161.971142 0.0100 MDMin: 21 12:57:47 -1161.971273 0.0060 MDMin: 22 12:57:49 -1161.971392 0.0054 MDMin: 23 12:57:51 -1161.971534 0.0056 MDMin: 24 12:57:52 -1161.971651 0.0124 MDMin: 25 12:57:54 -1161.971686 0.0074 MDMin: 26 12:57:56 -1161.971697 0.0044 MDMin: 27 12:57:59 -1161.971729 0.0038 MDMin: 28 12:58:01 -1161.971767 0.0041 MDMin: 29 12:58:03 -1161.971799 0.0053 MDMin: 30 12:58:05 -1161.971815 0.0033 MDMin: 31 12:58:07 -1161.971828 0.0025 MDMin: 32 12:58:09 -1161.971847 0.0026 MDMin: 33 12:58:11 -1161.971865 0.0032 MDMin: 34 12:58:13 -1161.971877 0.0031 MDMin: 35 12:58:14 -1161.971883 0.0017 MDMin: 36 12:58:16 -1161.971892 0.0025 MDMin: 37 12:58:18 -1161.971904 0.0024 MDMin: 38 12:58:21 -1161.971917 0.0029 MDMin: 39 12:58:23 -1161.971922 0.0019 MDMin: 40 12:58:24 -1161.971924 0.0019 MDMin: 41 12:58:26 -1161.971929 0.0019 MDMin: 42 12:58:28 -1161.971935 0.0023 MDMin: 43 12:58:30 -1161.971942 0.0027 MDMin: 44 12:58:32 -1161.971947 0.0018 MDMin: 45 12:58:34 -1161.971948 0.0015 MDMin: 46 12:58:36 -1161.971951 0.0019 MDMin: 47 12:58:38 -1161.971954 0.0019 MDMin: 48 12:58:40 -1161.971958 0.0018 MDMin: 49 12:58:42 -1161.971959 0.0015 MDMin: 50 12:58:44 -1161.971961 0.0009 Optimization terminated successfully. Current function value: 1161.969745 Iterations: 15 Function evaluations: 30 Formation Energy: 2.6924414900490774 Migration Energy: 0.2860277334232251 Calculating Size 4 ... Step Time Energy fmax MDMin: 0 12:59:09 -2765.496464 0.8583 MDMin: 1 12:59:13 -2765.554648 0.6910 MDMin: 2 12:59:18 -2765.652841 0.3301 MDMin: 3 12:59:22 -2765.732063 0.1799 MDMin: 4 12:59:26 -2765.776450 0.1471 MDMin: 5 12:59:30 -2765.788131 0.1208 MDMin: 6 12:59:35 -2765.793325 0.0940 MDMin: 7 12:59:39 -2765.800043 0.0651 MDMin: 8 12:59:43 -2765.805209 0.0488 MDMin: 9 12:59:47 -2765.810204 0.0464 MDMin: 10 12:59:51 -2765.813206 0.0455 MDMin: 11 12:59:55 -2765.815566 0.0286 MDMin: 12 13:00:00 -2765.817027 0.0241 MDMin: 13 13:00:06 -2765.818670 0.0216 MDMin: 14 13:00:11 -2765.819998 0.0216 MDMin: 15 13:00:15 -2765.820653 0.0220 MDMin: 16 13:00:19 -2765.821400 0.0141 MDMin: 17 13:00:24 -2765.821952 0.0134 MDMin: 18 13:00:29 -2765.822532 0.0121 MDMin: 19 13:00:33 -2765.822916 0.0134 MDMin: 20 13:00:38 -2765.823272 0.0111 MDMin: 21 13:00:43 -2765.823502 0.0087 MDMin: 22 13:00:48 -2765.823735 0.0080 MDMin: 23 13:00:52 -2765.824015 0.0078 MDMin: 24 13:00:56 -2765.824227 0.0157 MDMin: 25 13:01:01 -2765.824356 0.0130 MDMin: 26 13:01:05 -2765.824399 0.0063 MDMin: 27 13:01:10 -2765.824485 0.0056 MDMin: 28 13:01:15 -2765.824585 0.0061 MDMin: 29 13:01:19 -2765.824669 0.0085 MDMin: 30 13:01:23 -2765.824715 0.0052 MDMin: 31 13:01:29 -2765.824755 0.0041 MDMin: 32 13:01:33 -2765.824807 0.0038 MDMin: 33 13:01:37 -2765.824861 0.0052 MDMin: 34 13:01:41 -2765.824904 0.0060 MDMin: 35 13:01:45 -2765.824924 0.0030 MDMin: 36 13:01:49 -2765.824952 0.0029 MDMin: 37 13:01:53 -2765.824989 0.0028 MDMin: 38 13:01:59 -2765.825027 0.0047 MDMin: 39 13:02:03 -2765.825042 0.0027 MDMin: 40 13:02:07 -2765.825053 0.0022 MDMin: 41 13:02:11 -2765.825071 0.0025 MDMin: 42 13:02:15 -2765.825095 0.0025 MDMin: 43 13:02:20 -2765.825120 0.0030 MDMin: 44 13:02:24 -2765.825131 0.0022 MDMin: 45 13:02:29 -2765.825136 0.0019 MDMin: 46 13:02:33 -2765.825145 0.0020 MDMin: 47 13:02:37 -2765.825159 0.0023 MDMin: 48 13:02:41 -2765.825172 0.0025 MDMin: 49 13:02:45 -2765.825180 0.0015 MDMin: 50 13:02:49 -2765.825183 0.0018 MDMin: 51 13:02:53 -2765.825190 0.0019 MDMin: 52 13:02:57 -2765.825198 0.0023 MDMin: 53 13:03:02 -2765.825209 0.0029 MDMin: 54 13:03:06 -2765.825217 0.0028 MDMin: 55 13:03:11 -2765.825220 0.0021 MDMin: 56 13:03:15 -2765.825225 0.0020 MDMin: 57 13:03:20 -2765.825229 0.0020 MDMin: 58 13:03:24 -2765.825234 0.0010 Optimization terminated successfully. Current function value: 2765.823051 Iterations: 15 Function evaluations: 30 Formation Energy: 2.6879944344295836 Migration Energy: 0.27284945994779264 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 13:04:20 -5409.662852 0.8567 MDMin: 1 13:04:29 -5409.720972 0.6894 MDMin: 2 13:04:36 -5409.818967 0.3289 MDMin: 3 13:04:44 -5409.897929 0.1796 MDMin: 4 13:04:51 -5409.942165 0.1471 MDMin: 5 13:04:59 -5409.953861 0.1203 MDMin: 6 13:05:06 -5409.959002 0.0937 MDMin: 7 13:05:15 -5409.965693 0.0650 MDMin: 8 13:05:23 -5409.970881 0.0487 MDMin: 9 13:05:31 -5409.975924 0.0463 MDMin: 10 13:05:40 -5409.979011 0.0458 MDMin: 11 13:05:48 -5409.981416 0.0289 MDMin: 12 13:05:55 -5409.982915 0.0244 MDMin: 13 13:06:03 -5409.984621 0.0218 MDMin: 14 13:06:11 -5409.986100 0.0220 MDMin: 15 13:06:21 -5409.986799 0.0240 MDMin: 16 13:06:29 -5409.987720 0.0147 MDMin: 17 13:06:36 -5409.988360 0.0140 MDMin: 18 13:06:44 -5409.989091 0.0120 MDMin: 19 13:06:51 -5409.989656 0.0141 MDMin: 20 13:06:59 -5409.989997 0.0146 MDMin: 21 13:07:07 -5409.990293 0.0093 MDMin: 22 13:07:15 -5409.990562 0.0089 MDMin: 23 13:07:22 -5409.990876 0.0080 MDMin: 24 13:07:29 -5409.991112 0.0104 MDMin: 25 13:07:36 -5409.991297 0.0112 MDMin: 26 13:07:43 -5409.991448 0.0067 MDMin: 27 13:07:50 -5409.991587 0.0063 MDMin: 28 13:07:58 -5409.991770 0.0059 MDMin: 29 13:08:05 -5409.991949 0.0100 MDMin: 30 13:08:13 -5409.992040 0.0115 MDMin: 31 13:08:20 -5409.992060 0.0062 MDMin: 32 13:08:27 -5409.992123 0.0052 MDMin: 33 13:08:35 -5409.992181 0.0051 MDMin: 34 13:08:42 -5409.992237 0.0049 MDMin: 35 13:08:50 -5409.992293 0.0052 MDMin: 36 13:08:57 -5409.992340 0.0047 MDMin: 37 13:09:04 -5409.992376 0.0040 MDMin: 38 13:09:11 -5409.992418 0.0041 MDMin: 39 13:09:19 -5409.992457 0.0038 MDMin: 40 13:09:26 -5409.992494 0.0042 MDMin: 41 13:09:34 -5409.992522 0.0032 MDMin: 42 13:09:41 -5409.992549 0.0034 MDMin: 43 13:09:48 -5409.992578 0.0029 MDMin: 44 13:09:56 -5409.992607 0.0034 MDMin: 45 13:10:03 -5409.992630 0.0027 MDMin: 46 13:10:10 -5409.992648 0.0027 MDMin: 47 13:10:18 -5409.992669 0.0024 MDMin: 48 13:10:25 -5409.992690 0.0027 MDMin: 49 13:10:32 -5409.992710 0.0023 MDMin: 50 13:10:39 -5409.992724 0.0023 MDMin: 51 13:10:47 -5409.992738 0.0020 MDMin: 52 13:10:54 -5409.992753 0.0021 MDMin: 53 13:11:01 -5409.992770 0.0021 MDMin: 54 13:11:08 -5409.992782 0.0020 MDMin: 55 13:11:16 -5409.992792 0.0018 MDMin: 56 13:11:23 -5409.992803 0.0019 MDMin: 57 13:11:30 -5409.992815 0.0021 MDMin: 58 13:11:38 -5409.992827 0.0020 MDMin: 59 13:11:45 -5409.992834 0.0017 MDMin: 60 13:11:52 -5409.992842 0.0013 MDMin: 61 13:11:59 -5409.992850 0.0020 MDMin: 62 13:12:06 -5409.992860 0.0019 MDMin: 63 13:12:13 -5409.992868 0.0019 MDMin: 64 13:12:19 -5409.992873 0.0016 MDMin: 65 13:12:26 -5409.992880 0.0010 Optimization terminated successfully. Current function value: 5409.990709 Iterations: 15 Function evaluations: 30 Formation Energy: 2.6865501106167358 Migration Energy: 0.2681643292389708 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [3, 0.2860277334232251, 2.6924414900490774] [4, 0.27284945994779264, 2.6879944344295836] [5, 0.2681643292389708, 2.6865501106167358] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [0.2860277334232251, 0.27284945994779264] Fitting Results: (array([0.26323288, 0.61546099]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.27284945994779264, 0.2681643292389708] Fitting Results: (array([0.26324878, 0.61444337]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [0.2860277334232251, 0.27284945994779264, 0.2681643292389708] Fitting Results: (array([0.2632397 , 0.61525178]), array([2.03001867e-11]), 2, array([1.73240492, 0.02128544])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [2.6924414900490774, 2.6879944344295836] Fitting Results: (array([2.68474929, 0.20768952]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [2.6879944344295836, 2.6865501106167358] Fitting Results: (array([2.68503475, 0.18941952]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [2.6924414900490774, 2.6879944344295836, 2.6865501106167358] Fitting Results: (array([2.68487167, 0.20393347]), array([6.54347964e-09]), 2, array([1.73240492, 0.02128544])) Vacancy Migration Energy: [0.2632487822657806, 9.08350576733774e-06] Vacancy Formation Energy: [2.6850347544852213, 0.00016308268694587014] 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" 0.2632487822657806 "source-unit" "eV" "source-std-uncert-value" 9.08350576733774e-06 } "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" [ "diamond" ] } "host-a" { "source-value" 5.474051356315613 "source-unit" "angstrom" } "host-b" { "source-value" 5.474051356315613 "source-unit" "angstrom" } "host-c" { "source-value" 5.474051356315613 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } } { "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" 2.6850347544852213 "source-unit" "eV" "source-std-uncert-value" 0.00016308268694587014 } "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" [ "diamond" ] } "host-a" { "source-value" 5.474051356315613 "source-unit" "angstrom" } "host-b" { "source-value" 5.474051356315613 "source-unit" "angstrom" } "host-c" { "source-value" 5.474051356315613 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } "reservoir-cohesive-potential-energy" { "source-value" -43.346910299431784 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "diamond" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.474051356315613 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.474051356315613 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.474051356315613 "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" "Fd-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Si" ] } } ]