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: Au EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001 fcc [4.05616620182991] 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 11:40:57 -966.950429 2.0743 MDMin: 1 11:40:57 -967.240277 1.4008 MDMin: 2 11:40:58 -967.542870 0.3100 MDMin: 3 11:40:58 -967.613720 0.1140 MDMin: 4 11:40:58 -967.629585 0.1481 MDMin: 5 11:40:58 -967.634913 0.0466 MDMin: 6 11:40:59 -967.639577 0.0469 MDMin: 7 11:40:59 -967.643697 0.0457 MDMin: 8 11:40:59 -967.646817 0.0767 MDMin: 9 11:40:59 -967.648246 0.0555 MDMin: 10 11:40:59 -967.649141 0.0219 MDMin: 11 11:40:59 -967.650221 0.0238 MDMin: 12 11:40:59 -967.651386 0.0323 MDMin: 13 11:41:00 -967.652462 0.0454 MDMin: 14 11:41:00 -967.653122 0.0538 MDMin: 15 11:41:01 -967.653438 0.0183 MDMin: 16 11:41:01 -967.653862 0.0128 MDMin: 17 11:41:02 -967.654380 0.0177 MDMin: 18 11:41:02 -967.654944 0.0320 MDMin: 19 11:41:02 -967.655357 0.0549 MDMin: 20 11:41:02 -967.655520 0.0101 MDMin: 21 11:41:02 -967.655724 0.0077 MDMin: 22 11:41:03 -967.656000 0.0081 MDMin: 23 11:41:03 -967.656306 0.0104 MDMin: 24 11:41:04 -967.656607 0.0227 MDMin: 25 11:41:04 -967.656797 0.0321 MDMin: 26 11:41:04 -967.656844 0.0102 MDMin: 27 11:41:05 -967.656940 0.0067 MDMin: 28 11:41:05 -967.657050 0.0062 MDMin: 29 11:41:05 -967.657179 0.0086 MDMin: 30 11:41:06 -967.657291 0.0152 MDMin: 31 11:41:06 -967.657361 0.0138 MDMin: 32 11:41:07 -967.657399 0.0038 MDMin: 33 11:41:07 -967.657447 0.0038 MDMin: 34 11:41:08 -967.657507 0.0033 MDMin: 35 11:41:08 -967.657577 0.0040 MDMin: 36 11:41:08 -967.657632 0.0099 MDMin: 37 11:41:09 -967.657665 0.0094 MDMin: 38 11:41:09 -967.657674 0.0034 MDMin: 39 11:41:09 -967.657693 0.0025 MDMin: 40 11:41:10 -967.657716 0.0024 MDMin: 41 11:41:10 -967.657740 0.0034 MDMin: 42 11:41:11 -967.657766 0.0066 MDMin: 43 11:41:11 -967.657779 0.0048 MDMin: 44 11:41:11 -967.657787 0.0019 MDMin: 45 11:41:12 -967.657798 0.0018 MDMin: 46 11:41:12 -967.657812 0.0022 MDMin: 47 11:41:12 -967.657829 0.0033 MDMin: 48 11:41:12 -967.657842 0.0051 MDMin: 49 11:41:13 -967.657855 0.0032 MDMin: 50 11:41:13 -967.657859 0.0012 MDMin: 51 11:41:13 -967.657866 0.0014 MDMin: 52 11:41:13 -967.657873 0.0019 MDMin: 53 11:41:13 -967.657882 0.0029 MDMin: 54 11:41:13 -967.657889 0.0045 MDMin: 55 11:41:14 -967.657897 0.0022 MDMin: 56 11:41:14 -967.657901 0.0010 Optimization terminated successfully. Current function value: 967.654489 Iterations: 15 Function evaluations: 30 Formation Energy: 0.7338033175265082 Migration Energy: 0.6461200002403302 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 11:41:16 -1894.175572 2.0896 MDMin: 1 11:41:17 -1894.469422 1.4082 MDMin: 2 11:41:17 -1894.774495 0.3099 MDMin: 3 11:41:18 -1894.845703 0.1141 MDMin: 4 11:41:18 -1894.862076 0.1502 MDMin: 5 11:41:19 -1894.867589 0.0467 MDMin: 6 11:41:20 -1894.872269 0.0481 MDMin: 7 11:41:21 -1894.876280 0.0462 MDMin: 8 11:41:22 -1894.879203 0.0777 MDMin: 9 11:41:23 -1894.880466 0.0505 MDMin: 10 11:41:24 -1894.881337 0.0215 MDMin: 11 11:41:25 -1894.882326 0.0240 MDMin: 12 11:41:26 -1894.883422 0.0330 MDMin: 13 11:41:28 -1894.884401 0.0461 MDMin: 14 11:41:28 -1894.884974 0.0481 MDMin: 15 11:41:30 -1894.885300 0.0180 MDMin: 16 11:41:31 -1894.885724 0.0126 MDMin: 17 11:41:32 -1894.886233 0.0194 MDMin: 18 11:41:34 -1894.886773 0.0317 MDMin: 19 11:41:36 -1894.887197 0.0507 MDMin: 20 11:41:37 -1894.887388 0.0139 MDMin: 21 11:41:38 -1894.887618 0.0086 MDMin: 22 11:41:39 -1894.887913 0.0089 MDMin: 23 11:41:39 -1894.888267 0.0136 MDMin: 24 11:41:41 -1894.888607 0.0275 MDMin: 25 11:41:42 -1894.888813 0.0286 MDMin: 26 11:41:43 -1894.888907 0.0061 MDMin: 27 11:41:46 -1894.889055 0.0057 MDMin: 28 11:41:47 -1894.889242 0.0055 MDMin: 29 11:41:48 -1894.889473 0.0051 MDMin: 30 11:41:49 -1894.889719 0.0047 MDMin: 31 11:41:51 -1894.889958 0.0114 MDMin: 32 11:41:52 -1894.890085 0.0426 MDMin: 33 11:41:53 -1894.890140 0.0240 MDMin: 34 11:41:55 -1894.890221 0.0083 MDMin: 35 11:41:56 -1894.890264 0.0036 MDMin: 36 11:41:57 -1894.890324 0.0036 MDMin: 37 11:41:58 -1894.890394 0.0035 MDMin: 38 11:42:00 -1894.890478 0.0080 MDMin: 39 11:42:01 -1894.890543 0.0153 MDMin: 40 11:42:03 -1894.890567 0.0030 MDMin: 41 11:42:04 -1894.890597 0.0029 MDMin: 42 11:42:06 -1894.890641 0.0028 MDMin: 43 11:42:07 -1894.890689 0.0031 MDMin: 44 11:42:09 -1894.890743 0.0070 MDMin: 45 11:42:10 -1894.890778 0.0106 MDMin: 46 11:42:12 -1894.890792 0.0024 MDMin: 47 11:42:13 -1894.890812 0.0023 MDMin: 48 11:42:15 -1894.890840 0.0022 MDMin: 49 11:42:16 -1894.890869 0.0029 MDMin: 50 11:42:17 -1894.890902 0.0056 MDMin: 51 11:42:19 -1894.890921 0.0058 MDMin: 52 11:42:20 -1894.890931 0.0018 MDMin: 53 11:42:21 -1894.890944 0.0017 MDMin: 54 11:42:21 -1894.890960 0.0022 MDMin: 55 11:42:22 -1894.890980 0.0033 MDMin: 56 11:42:24 -1894.890998 0.0058 MDMin: 57 11:42:24 -1894.891010 0.0076 MDMin: 58 11:42:25 -1894.891030 0.0014 MDMin: 59 11:42:26 -1894.891037 0.0014 MDMin: 60 11:42:28 -1894.891047 0.0019 MDMin: 61 11:42:29 -1894.891057 0.0027 MDMin: 62 11:42:32 -1894.891067 0.0040 MDMin: 63 11:42:34 -1894.891073 0.0025 MDMin: 64 11:42:35 -1894.891078 0.0012 MDMin: 65 11:42:36 -1894.891082 0.0014 MDMin: 66 11:42:37 -1894.891088 0.0018 MDMin: 67 11:42:38 -1894.891095 0.0027 MDMin: 68 11:42:40 -1894.891100 0.0025 MDMin: 69 11:42:40 -1894.891103 0.0010 Optimization terminated successfully. Current function value: 1894.887657 Iterations: 15 Function evaluations: 30 Formation Energy: 0.7328855448217837 Migration Energy: 0.646797171955086 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 11:42:44 -3277.423237 2.0927 MDMin: 1 11:42:45 -3277.717911 1.4097 MDMin: 2 11:42:46 -3278.023482 0.3098 MDMin: 3 11:42:46 -3278.094644 0.1138 MDMin: 4 11:42:48 -3278.110990 0.1502 MDMin: 5 11:42:50 -3278.116537 0.0467 MDMin: 6 11:42:52 -3278.121259 0.0480 MDMin: 7 11:42:53 -3278.125312 0.0462 MDMin: 8 11:42:55 -3278.128263 0.0782 MDMin: 9 11:42:57 -3278.129521 0.0507 MDMin: 10 11:42:58 -3278.130378 0.0214 MDMin: 11 11:42:59 -3278.131346 0.0238 MDMin: 12 11:43:01 -3278.132415 0.0328 MDMin: 13 11:43:02 -3278.133359 0.0459 MDMin: 14 11:43:04 -3278.133888 0.0467 MDMin: 15 11:43:07 -3278.134190 0.0172 MDMin: 16 11:43:08 -3278.134590 0.0121 MDMin: 17 11:43:10 -3278.135072 0.0184 MDMin: 18 11:43:11 -3278.135578 0.0310 MDMin: 19 11:43:13 -3278.135977 0.0503 MDMin: 20 11:43:14 -3278.136150 0.0123 MDMin: 21 11:43:15 -3278.136367 0.0080 MDMin: 22 11:43:16 -3278.136641 0.0082 MDMin: 23 11:43:16 -3278.136977 0.0125 MDMin: 24 11:43:17 -3278.137309 0.0257 MDMin: 25 11:43:19 -3278.137519 0.0304 MDMin: 26 11:43:20 -3278.137608 0.0056 MDMin: 27 11:43:22 -3278.137752 0.0053 MDMin: 28 11:43:23 -3278.137939 0.0050 MDMin: 29 11:43:24 -3278.138158 0.0048 MDMin: 30 11:43:25 -3278.138412 0.0047 MDMin: 31 11:43:26 -3278.138654 0.0145 MDMin: 32 11:43:27 -3278.138801 0.0322 MDMin: 33 11:43:28 -3278.138826 0.0209 MDMin: 34 11:43:29 -3278.138886 0.0038 MDMin: 35 11:43:30 -3278.138956 0.0035 MDMin: 36 11:43:31 -3278.139044 0.0036 MDMin: 37 11:43:34 -3278.139150 0.0047 MDMin: 38 11:43:36 -3278.139265 0.0110 MDMin: 39 11:43:38 -3278.139341 0.0158 MDMin: 40 11:43:39 -3278.139372 0.0031 MDMin: 41 11:43:40 -3278.139419 0.0029 MDMin: 42 11:43:42 -3278.139479 0.0030 MDMin: 43 11:43:43 -3278.139548 0.0055 MDMin: 44 11:43:45 -3278.139617 0.0099 MDMin: 45 11:43:46 -3278.139657 0.0090 MDMin: 46 11:43:48 -3278.139682 0.0025 MDMin: 47 11:43:49 -3278.139715 0.0023 MDMin: 48 11:43:51 -3278.139758 0.0022 MDMin: 49 11:43:51 -3278.139810 0.0042 MDMin: 50 11:43:53 -3278.139857 0.0104 MDMin: 51 11:43:54 -3278.139887 0.0092 MDMin: 52 11:43:55 -3278.139899 0.0020 MDMin: 53 11:43:57 -3278.139920 0.0019 MDMin: 54 11:43:58 -3278.139947 0.0019 MDMin: 55 11:44:00 -3278.139981 0.0028 MDMin: 56 11:44:02 -3278.140016 0.0052 MDMin: 57 11:44:04 -3278.140045 0.0097 MDMin: 58 11:44:05 -3278.140059 0.0016 MDMin: 59 11:44:07 -3278.140073 0.0016 MDMin: 60 11:44:08 -3278.140093 0.0018 MDMin: 61 11:44:10 -3278.140116 0.0028 MDMin: 62 11:44:12 -3278.140141 0.0050 MDMin: 63 11:44:13 -3278.140157 0.0070 MDMin: 64 11:44:14 -3278.140175 0.0018 MDMin: 65 11:44:15 -3278.140186 0.0015 MDMin: 66 11:44:17 -3278.140198 0.0021 MDMin: 67 11:44:19 -3278.140214 0.0030 MDMin: 68 11:44:21 -3278.140224 0.0047 MDMin: 69 11:44:23 -3278.140241 0.0062 MDMin: 70 11:44:24 -3278.140246 0.0012 MDMin: 71 11:44:25 -3278.140253 0.0011 MDMin: 72 11:44:26 -3278.140262 0.0015 MDMin: 73 11:44:27 -3278.140272 0.0023 MDMin: 74 11:44:28 -3278.140281 0.0039 MDMin: 75 11:44:29 -3278.140289 0.0047 MDMin: 76 11:44:30 -3278.140300 0.0013 MDMin: 77 11:44:31 -3278.140305 0.0010 MDMin: 78 11:44:31 -3278.140312 0.0014 MDMin: 79 11:44:32 -3278.140318 0.0022 MDMin: 80 11:44:34 -3278.140321 0.0036 MDMin: 81 11:44:35 -3278.140328 0.0016 MDMin: 82 11:44:36 -3278.140331 0.0009 Optimization terminated successfully. Current function value: 3278.136871 Iterations: 15 Function evaluations: 30 Formation Energy: 0.7324811704434069 Migration Energy: 0.6471099396326281 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.6461200002403302, 0.7338033175265082] [5, 0.646797171955086, 0.7328855448217837] [6, 0.6471099396326281, 0.7324811704434069] [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: [0.6461200002403302, 0.646797171955086] Fitting Results: (array([ 0.64750765, -0.08880941]), 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: [0.646797171955086, 0.6471099396326281] Fitting Results: (array([ 0.64753957, -0.0927992 ]), 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: [0.6461200002403302, 0.646797171955086, 0.6471099396326281] Fitting Results: (array([ 0.64752169, -0.089824 ]), array([5.5217085e-11]), 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: [0.7338033175265082, 0.7328855448217837] Fitting Results: (array([0.73192264, 0.12036363]), 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: [0.7328855448217837, 0.7324811704434069] Fitting Results: (array([0.73192571, 0.11997921]), 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: [0.7338033175265082, 0.7328855448217837, 0.7324811704434069] Fitting Results: (array([0.73192399, 0.12026588]), array([5.12612443e-13]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.647539565563318, 1.7880317344731722e-05] Vacancy Formation Energy: [0.7319257111324498, 1.7227928346130739e-06] 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" 0.647539565563318 "source-unit" "eV" "source-std-uncert-value" 1.7880317344731722e-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" [ "fcc" ] } "host-a" { "source-value" 4.05616620182991 "source-unit" "angstrom" } "host-b" { "source-value" 4.05616620182991 "source-unit" "angstrom" } "host-c" { "source-value" 4.05616620182991 "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" [ "Au" ] } } { "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" 0.7319257111324498 "source-unit" "eV" "source-std-uncert-value" 1.7227928346130739e-06 } "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" 4.05616620182991 "source-unit" "angstrom" } "host-b" { "source-value" 4.05616620182991 "source-unit" "angstrom" } "host-c" { "source-value" 4.05616620182991 "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" [ "Au" ] } "reservoir-cohesive-potential-energy" { "source-value" -15.20053980112709 "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" 4.05616620182991 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.05616620182991 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.05616620182991 "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" [ "Au" ] } } ]