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_2019quadratic_Si__MO_721469752060_000 diamond [5.464352798461917] 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 -1163.612777 0.7077 MDMin: 1 12:57:08 -1163.661010 0.5379 MDMin: 2 12:57:10 -1163.730989 0.2201 MDMin: 3 12:57:12 -1163.771569 0.1558 MDMin: 4 12:57:14 -1163.787077 0.1607 MDMin: 5 12:57:15 -1163.796614 0.0849 MDMin: 6 12:57:17 -1163.803860 0.0669 MDMin: 7 12:57:19 -1163.810414 0.0657 MDMin: 8 12:57:21 -1163.813485 0.0730 MDMin: 9 12:57:23 -1163.815845 0.0373 MDMin: 10 12:57:25 -1163.817692 0.0323 MDMin: 11 12:57:27 -1163.819445 0.0320 MDMin: 12 12:57:30 -1163.820479 0.0358 MDMin: 13 12:57:32 -1163.821253 0.0153 MDMin: 14 12:57:34 -1163.821878 0.0138 MDMin: 15 12:57:35 -1163.822628 0.0129 MDMin: 16 12:57:37 -1163.823244 0.0184 MDMin: 17 12:57:39 -1163.823505 0.0154 MDMin: 18 12:57:41 -1163.823582 0.0103 MDMin: 19 12:57:43 -1163.823759 0.0091 MDMin: 20 12:57:45 -1163.823931 0.0091 MDMin: 21 12:57:47 -1163.824062 0.0089 MDMin: 22 12:57:49 -1163.824151 0.0069 MDMin: 23 12:57:51 -1163.824238 0.0065 MDMin: 24 12:57:53 -1163.824334 0.0069 MDMin: 25 12:57:55 -1163.824414 0.0078 MDMin: 26 12:57:57 -1163.824464 0.0059 MDMin: 27 12:57:59 -1163.824511 0.0052 MDMin: 28 12:58:01 -1163.824565 0.0054 MDMin: 29 12:58:03 -1163.824618 0.0065 MDMin: 30 12:58:05 -1163.824649 0.0052 MDMin: 31 12:58:07 -1163.824672 0.0040 MDMin: 32 12:58:09 -1163.824704 0.0039 MDMin: 33 12:58:11 -1163.824736 0.0050 MDMin: 34 12:58:12 -1163.824759 0.0050 MDMin: 35 12:58:14 -1163.824770 0.0028 MDMin: 36 12:58:16 -1163.824788 0.0026 MDMin: 37 12:58:18 -1163.824809 0.0033 MDMin: 38 12:58:20 -1163.824829 0.0049 MDMin: 39 12:58:22 -1163.824834 0.0021 MDMin: 40 12:58:25 -1163.824843 0.0019 MDMin: 41 12:58:28 -1163.824855 0.0023 MDMin: 42 12:58:29 -1163.824866 0.0035 MDMin: 43 12:58:31 -1163.824871 0.0024 MDMin: 44 12:58:33 -1163.824874 0.0012 MDMin: 45 12:58:35 -1163.824879 0.0012 MDMin: 46 12:58:37 -1163.824886 0.0012 MDMin: 47 12:58:39 -1163.824894 0.0020 MDMin: 48 12:58:41 -1163.824899 0.0034 MDMin: 49 12:58:43 -1163.824900 0.0018 MDMin: 50 12:58:45 -1163.824902 0.0020 MDMin: 51 12:58:47 -1163.824903 0.0009 Optimization terminated successfully. Current function value: 1163.823543 Iterations: 15 Function evaluations: 30 Formation Energy: 2.3224177275471902 Migration Energy: 0.21982404561845215 Calculating Size 4 ... Step Time Energy fmax MDMin: 0 12:59:15 -2769.413347 0.7065 MDMin: 1 12:59:19 -2769.461513 0.5367 MDMin: 2 12:59:23 -2769.531392 0.2204 MDMin: 3 12:59:27 -2769.571968 0.1562 MDMin: 4 12:59:31 -2769.587636 0.1612 MDMin: 5 12:59:35 -2769.597249 0.0844 MDMin: 6 12:59:39 -2769.604648 0.0663 MDMin: 7 12:59:43 -2769.611522 0.0652 MDMin: 8 12:59:48 -2769.614731 0.0755 MDMin: 9 12:59:52 -2769.617230 0.0379 MDMin: 10 12:59:57 -2769.619108 0.0334 MDMin: 11 13:00:01 -2769.620844 0.0329 MDMin: 12 13:00:07 -2769.621890 0.0354 MDMin: 13 13:00:11 -2769.622644 0.0153 MDMin: 14 13:00:15 -2769.623309 0.0143 MDMin: 15 13:00:19 -2769.624115 0.0131 MDMin: 16 13:00:23 -2769.624782 0.0156 MDMin: 17 13:00:27 -2769.625098 0.0152 MDMin: 18 13:00:32 -2769.625233 0.0113 MDMin: 19 13:00:36 -2769.625456 0.0087 MDMin: 20 13:00:40 -2769.625674 0.0086 MDMin: 21 13:00:44 -2769.625869 0.0086 MDMin: 22 13:00:48 -2769.626010 0.0085 MDMin: 23 13:00:53 -2769.626113 0.0069 MDMin: 24 13:00:57 -2769.626231 0.0066 MDMin: 25 13:01:02 -2769.626356 0.0073 MDMin: 26 13:01:06 -2769.626452 0.0073 MDMin: 27 13:01:11 -2769.626512 0.0053 MDMin: 28 13:01:15 -2769.626585 0.0051 MDMin: 29 13:01:19 -2769.626671 0.0054 MDMin: 30 13:01:24 -2769.626745 0.0063 MDMin: 31 13:01:28 -2769.626786 0.0043 MDMin: 32 13:01:34 -2769.626828 0.0040 MDMin: 33 13:01:38 -2769.626886 0.0040 MDMin: 34 13:01:44 -2769.626940 0.0050 MDMin: 35 13:01:48 -2769.626973 0.0039 MDMin: 36 13:01:52 -2769.626997 0.0031 MDMin: 37 13:01:56 -2769.627031 0.0029 MDMin: 38 13:02:00 -2769.627073 0.0036 MDMin: 39 13:02:04 -2769.627104 0.0040 MDMin: 40 13:02:08 -2769.627118 0.0024 MDMin: 41 13:02:12 -2769.627140 0.0021 MDMin: 42 13:02:17 -2769.627170 0.0025 MDMin: 43 13:02:21 -2769.627199 0.0035 MDMin: 44 13:02:25 -2769.627210 0.0024 MDMin: 45 13:02:29 -2769.627219 0.0017 MDMin: 46 13:02:33 -2769.627234 0.0017 MDMin: 47 13:02:37 -2769.627255 0.0019 MDMin: 48 13:02:41 -2769.627274 0.0031 MDMin: 49 13:02:46 -2769.627280 0.0017 MDMin: 50 13:02:50 -2769.627286 0.0013 MDMin: 51 13:02:54 -2769.627296 0.0012 MDMin: 52 13:02:59 -2769.627308 0.0016 MDMin: 53 13:03:03 -2769.627319 0.0025 MDMin: 54 13:03:07 -2769.627322 0.0009 Optimization terminated successfully. Current function value: 2769.625960 Iterations: 15 Function evaluations: 30 Formation Energy: 2.314247642193095 Migration Energy: 0.2128886569257702 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 13:04:10 -5416.796905 0.7051 MDMin: 1 13:04:17 -5416.844923 0.5355 MDMin: 2 13:04:25 -5416.914550 0.2204 MDMin: 3 13:04:34 -5416.955016 0.1563 MDMin: 4 13:04:42 -5416.970710 0.1612 MDMin: 5 13:04:49 -5416.980332 0.0842 MDMin: 6 13:04:57 -5416.987749 0.0661 MDMin: 7 13:05:05 -5416.994697 0.0648 MDMin: 8 13:05:13 -5416.997987 0.0760 MDMin: 9 13:05:20 -5417.000533 0.0370 MDMin: 10 13:05:28 -5417.002422 0.0326 MDMin: 11 13:05:35 -5417.004223 0.0324 MDMin: 12 13:05:43 -5417.005290 0.0369 MDMin: 13 13:05:50 -5417.006070 0.0147 MDMin: 14 13:05:58 -5417.006727 0.0138 MDMin: 15 13:06:07 -5417.007531 0.0125 MDMin: 16 13:06:15 -5417.008217 0.0147 MDMin: 17 13:06:22 -5417.008525 0.0147 MDMin: 18 13:06:31 -5417.008645 0.0107 MDMin: 19 13:06:38 -5417.008867 0.0085 MDMin: 20 13:06:47 -5417.009076 0.0090 MDMin: 21 13:06:55 -5417.009263 0.0089 MDMin: 22 13:07:03 -5417.009407 0.0085 MDMin: 23 13:07:11 -5417.009525 0.0073 MDMin: 24 13:07:19 -5417.009648 0.0070 MDMin: 25 13:07:26 -5417.009771 0.0073 MDMin: 26 13:07:33 -5417.009874 0.0071 MDMin: 27 13:07:40 -5417.009951 0.0059 MDMin: 28 13:07:48 -5417.010031 0.0055 MDMin: 29 13:07:55 -5417.010120 0.0056 MDMin: 30 13:08:02 -5417.010198 0.0060 MDMin: 31 13:08:10 -5417.010253 0.0048 MDMin: 32 13:08:17 -5417.010307 0.0045 MDMin: 33 13:08:24 -5417.010369 0.0043 MDMin: 34 13:08:32 -5417.010430 0.0049 MDMin: 35 13:08:39 -5417.010474 0.0042 MDMin: 36 13:08:46 -5417.010510 0.0037 MDMin: 37 13:08:54 -5417.010554 0.0034 MDMin: 38 13:09:01 -5417.010601 0.0040 MDMin: 39 13:09:08 -5417.010639 0.0037 MDMin: 40 13:09:16 -5417.010664 0.0031 MDMin: 41 13:09:23 -5417.010694 0.0027 MDMin: 42 13:09:31 -5417.010730 0.0032 MDMin: 43 13:09:38 -5417.010762 0.0032 MDMin: 44 13:09:45 -5417.010782 0.0028 MDMin: 45 13:09:53 -5417.010802 0.0022 MDMin: 46 13:10:00 -5417.010827 0.0025 MDMin: 47 13:10:07 -5417.010855 0.0025 MDMin: 48 13:10:15 -5417.010873 0.0027 MDMin: 49 13:10:22 -5417.010886 0.0018 MDMin: 50 13:10:30 -5417.010904 0.0019 MDMin: 51 13:10:37 -5417.010925 0.0019 MDMin: 52 13:10:45 -5417.010944 0.0027 MDMin: 53 13:10:52 -5417.010953 0.0016 MDMin: 54 13:10:59 -5417.010965 0.0016 MDMin: 55 13:11:07 -5417.010981 0.0015 MDMin: 56 13:11:14 -5417.010997 0.0021 MDMin: 57 13:11:21 -5417.011007 0.0015 MDMin: 58 13:11:29 -5417.011014 0.0013 MDMin: 59 13:11:36 -5417.011024 0.0012 MDMin: 60 13:11:43 -5417.011038 0.0014 MDMin: 61 13:11:51 -5417.011049 0.0016 MDMin: 62 13:11:58 -5417.011054 0.0010 MDMin: 63 13:12:05 -5417.011061 0.0010 MDMin: 64 13:12:12 -5417.011071 0.0010 MDMin: 65 13:12:19 -5417.011081 0.0014 MDMin: 66 13:12:26 -5417.011087 0.0011 MDMin: 67 13:12:33 -5417.011090 0.0008 Optimization terminated successfully. Current function value: 5417.009722 Iterations: 15 Function evaluations: 30 Formation Energy: 2.3117538164960933 Migration Energy: 0.21070354583571316 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [3, 0.21982404561845215, 2.3224177275471902] [4, 0.2128886569257702, 2.314247642193095] [5, 0.21070354583571316, 2.3117538164960933] [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: [0.21982404561845215, 0.2128886569257702] Fitting Results: (array([0.2078277, 0.3239014]), 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: [0.2128886569257702, 0.21070354583571316] Fitting Results: (array([0.20841097, 0.28657195]), 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: [0.21982404561845215, 0.2128886569257702, 0.21070354583571316] Fitting Results: (array([0.20807776, 0.316227 ]), array([2.73171156e-08]), 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: [2.3224177275471902, 2.314247642193095] Fitting Results: (array([2.30828569, 0.38156507]), 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: [2.314247642193095, 2.3117538164960933] Fitting Results: (array([2.30913734, 0.32705911]), 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: [2.3224177275471902, 2.314247642193095, 2.3117538164960933] Fitting Results: (array([2.30865081, 0.37035943]), array([5.82397681e-08]), 2, array([1.73240492, 0.02128544])) Vacancy Migration Energy: [0.20841097026581712, 0.0003332122051979969] Vacancy Formation Energy: [2.309137343633664, 0.000486534116461268] 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" 0.20841097026581712 "source-unit" "eV" "source-std-uncert-value" 0.0003332122051979969 } "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" 5.464352798461917 "source-unit" "angstrom" } "host-b" { "source-value" 5.464352798461917 "source-unit" "angstrom" } "host-c" { "source-value" 5.464352798461917 "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" 2.309137343633664 "source-unit" "eV" "source-std-uncert-value" 0.000486534116461268 } "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" 5.464352798461917 "source-unit" "angstrom" } "host-b" { "source-value" 5.464352798461917 "source-unit" "angstrom" } "host-c" { "source-value" 5.464352798461917 "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" -43.399657091258504 "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" 5.464352798461917 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.464352798461917 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.464352798461917 "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" ] } } ]