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 EAM_Dynamo_Pun_2017_Au__MO_188701096956_000 fcc [4.077997982501984] 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 11:41:20 -999.820498 2.2342 MDMin: 1 11:41:21 -1000.155935 1.5123 MDMin: 2 11:41:21 -1000.513405 0.3706 MDMin: 3 11:41:22 -1000.596701 0.1510 MDMin: 4 11:41:23 -1000.608382 0.0656 MDMin: 5 11:41:23 -1000.617979 0.0434 MDMin: 6 11:41:24 -1000.625474 0.0549 MDMin: 7 11:41:24 -1000.630048 0.0766 MDMin: 8 11:41:25 -1000.631362 0.0262 MDMin: 9 11:41:26 -1000.632756 0.0244 MDMin: 10 11:41:26 -1000.634261 0.0208 MDMin: 11 11:41:27 -1000.635753 0.0322 MDMin: 12 11:41:28 -1000.636835 0.0601 MDMin: 13 11:41:28 -1000.637318 0.0238 MDMin: 14 11:41:29 -1000.637780 0.0164 MDMin: 15 11:41:30 -1000.638310 0.0170 MDMin: 16 11:41:30 -1000.638880 0.0208 MDMin: 17 11:41:31 -1000.639347 0.0275 MDMin: 18 11:41:31 -1000.639620 0.0186 MDMin: 19 11:41:31 -1000.639831 0.0101 MDMin: 20 11:41:32 -1000.640078 0.0099 MDMin: 21 11:41:33 -1000.640364 0.0138 MDMin: 22 11:41:34 -1000.640622 0.0229 MDMin: 23 11:41:34 -1000.640789 0.0213 MDMin: 24 11:41:35 -1000.640880 0.0070 MDMin: 25 11:41:36 -1000.640996 0.0059 MDMin: 26 11:41:37 -1000.641148 0.0063 MDMin: 27 11:41:37 -1000.641305 0.0074 MDMin: 28 11:41:38 -1000.641455 0.0169 MDMin: 29 11:41:38 -1000.641517 0.0098 MDMin: 30 11:41:39 -1000.641549 0.0042 MDMin: 31 11:41:40 -1000.641599 0.0040 MDMin: 32 11:41:40 -1000.641662 0.0037 MDMin: 33 11:41:41 -1000.641737 0.0039 MDMin: 34 11:41:42 -1000.641803 0.0067 MDMin: 35 11:41:42 -1000.641848 0.0116 MDMin: 36 11:41:43 -1000.641879 0.0046 MDMin: 37 11:41:44 -1000.641903 0.0025 MDMin: 38 11:41:44 -1000.641927 0.0026 MDMin: 39 11:41:45 -1000.641950 0.0032 MDMin: 40 11:41:46 -1000.641967 0.0045 MDMin: 41 11:41:47 -1000.641975 0.0021 MDMin: 42 11:41:47 -1000.641985 0.0019 MDMin: 43 11:41:48 -1000.641997 0.0018 MDMin: 44 11:41:49 -1000.642008 0.0021 MDMin: 45 11:41:50 -1000.642021 0.0034 MDMin: 46 11:41:50 -1000.642027 0.0024 MDMin: 47 11:41:51 -1000.642032 0.0013 MDMin: 48 11:41:51 -1000.642037 0.0016 MDMin: 49 11:41:52 -1000.642043 0.0018 MDMin: 50 11:41:53 -1000.642051 0.0019 MDMin: 51 11:41:53 -1000.642056 0.0023 MDMin: 52 11:41:54 -1000.642059 0.0011 MDMin: 53 11:41:55 -1000.642062 0.0015 MDMin: 54 11:41:56 -1000.642066 0.0016 MDMin: 55 11:41:57 -1000.642071 0.0010 Optimization terminated successfully. Current function value: 1000.638628 Iterations: 15 Function evaluations: 30 Formation Energy: 0.888896678578476 Migration Energy: 0.622475800740176 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 11:42:00 -1958.738170 2.2444 MDMin: 1 11:42:01 -1959.076421 1.5166 MDMin: 2 11:42:01 -1959.435248 0.3700 MDMin: 3 11:42:02 -1959.518618 0.1509 MDMin: 4 11:42:03 -1959.530401 0.0674 MDMin: 5 11:42:04 -1959.539959 0.0445 MDMin: 6 11:42:05 -1959.547370 0.0563 MDMin: 7 11:42:06 -1959.551733 0.0773 MDMin: 8 11:42:07 -1959.552907 0.0253 MDMin: 9 11:42:08 -1959.554301 0.0232 MDMin: 10 11:42:09 -1959.555781 0.0204 MDMin: 11 11:42:10 -1959.557238 0.0346 MDMin: 12 11:42:11 -1959.558251 0.0602 MDMin: 13 11:42:12 -1959.558708 0.0221 MDMin: 14 11:42:12 -1959.559202 0.0160 MDMin: 15 11:42:13 -1959.559766 0.0172 MDMin: 16 11:42:14 -1959.560385 0.0220 MDMin: 17 11:42:15 -1959.560887 0.0296 MDMin: 18 11:42:16 -1959.561190 0.0186 MDMin: 19 11:42:17 -1959.561447 0.0108 MDMin: 20 11:42:18 -1959.561745 0.0110 MDMin: 21 11:42:19 -1959.562087 0.0158 MDMin: 22 11:42:20 -1959.562419 0.0253 MDMin: 23 11:42:20 -1959.562633 0.0245 MDMin: 24 11:42:21 -1959.562769 0.0079 MDMin: 25 11:42:22 -1959.562937 0.0068 MDMin: 26 11:42:22 -1959.563141 0.0073 MDMin: 27 11:42:23 -1959.563377 0.0106 MDMin: 28 11:42:24 -1959.563577 0.0215 MDMin: 29 11:42:25 -1959.563686 0.0122 MDMin: 30 11:42:26 -1959.563761 0.0056 MDMin: 31 11:42:27 -1959.563861 0.0046 MDMin: 32 11:42:28 -1959.563983 0.0052 MDMin: 33 11:42:29 -1959.564128 0.0056 MDMin: 34 11:42:29 -1959.564257 0.0135 MDMin: 35 11:42:31 -1959.564335 0.0129 MDMin: 36 11:42:32 -1959.564363 0.0038 MDMin: 37 11:42:32 -1959.564412 0.0039 MDMin: 38 11:42:33 -1959.564474 0.0032 MDMin: 39 11:42:34 -1959.564543 0.0039 MDMin: 40 11:42:35 -1959.564619 0.0062 MDMin: 41 11:42:35 -1959.564668 0.0099 MDMin: 42 11:42:36 -1959.564686 0.0030 MDMin: 43 11:42:37 -1959.564712 0.0025 MDMin: 44 11:42:37 -1959.564750 0.0027 MDMin: 45 11:42:38 -1959.564789 0.0025 MDMin: 46 11:42:39 -1959.564831 0.0061 MDMin: 47 11:42:40 -1959.564860 0.0109 MDMin: 48 11:42:41 -1959.564867 0.0037 MDMin: 49 11:42:42 -1959.564880 0.0022 MDMin: 50 11:42:42 -1959.564897 0.0022 MDMin: 51 11:42:43 -1959.564914 0.0026 MDMin: 52 11:42:44 -1959.564932 0.0039 MDMin: 53 11:42:45 -1959.564946 0.0043 MDMin: 54 11:42:45 -1959.564954 0.0019 MDMin: 55 11:42:46 -1959.564964 0.0017 MDMin: 56 11:42:46 -1959.564974 0.0020 MDMin: 57 11:42:47 -1959.564988 0.0017 MDMin: 58 11:42:48 -1959.564999 0.0033 MDMin: 59 11:42:49 -1959.565007 0.0033 MDMin: 60 11:42:50 -1959.565011 0.0012 MDMin: 61 11:42:50 -1959.565017 0.0015 MDMin: 62 11:42:51 -1959.565024 0.0018 MDMin: 63 11:42:52 -1959.565031 0.0024 MDMin: 64 11:42:53 -1959.565039 0.0030 MDMin: 65 11:42:54 -1959.565045 0.0021 MDMin: 66 11:42:55 -1959.565049 0.0014 MDMin: 67 11:42:56 -1959.565052 0.0015 MDMin: 68 11:42:57 -1959.565058 0.0019 MDMin: 69 11:42:58 -1959.565062 0.0024 MDMin: 70 11:42:59 -1959.565067 0.0027 MDMin: 71 11:43:00 -1959.565071 0.0018 MDMin: 72 11:43:01 -1959.565074 0.0008 Optimization terminated successfully. Current function value: 1959.561610 Iterations: 15 Function evaluations: 30 Formation Energy: 0.8857090039318791 Migration Energy: 0.6226810019641107 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 11:43:05 -3389.256544 2.2493 MDMin: 1 11:43:06 -3389.596129 1.5182 MDMin: 2 11:43:07 -3389.955441 0.3693 MDMin: 3 11:43:08 -3390.039189 0.1493 MDMin: 4 11:43:09 -3390.051327 0.0718 MDMin: 5 11:43:09 -3390.060771 0.0467 MDMin: 6 11:43:10 -3390.068074 0.0603 MDMin: 7 11:43:11 -3390.072335 0.0760 MDMin: 8 11:43:12 -3390.073578 0.0259 MDMin: 9 11:43:13 -3390.074992 0.0244 MDMin: 10 11:43:14 -3390.076478 0.0211 MDMin: 11 11:43:15 -3390.077929 0.0336 MDMin: 12 11:43:16 -3390.078900 0.0593 MDMin: 13 11:43:17 -3390.079328 0.0206 MDMin: 14 11:43:18 -3390.079821 0.0154 MDMin: 15 11:43:18 -3390.080386 0.0172 MDMin: 16 11:43:19 -3390.080984 0.0227 MDMin: 17 11:43:20 -3390.081480 0.0301 MDMin: 18 11:43:21 -3390.081747 0.0164 MDMin: 19 11:43:22 -3390.082002 0.0102 MDMin: 20 11:43:23 -3390.082301 0.0110 MDMin: 21 11:43:25 -3390.082643 0.0162 MDMin: 22 11:43:25 -3390.082972 0.0260 MDMin: 23 11:43:26 -3390.083176 0.0231 MDMin: 24 11:43:27 -3390.083315 0.0077 MDMin: 25 11:43:28 -3390.083488 0.0067 MDMin: 26 11:43:29 -3390.083701 0.0071 MDMin: 27 11:43:30 -3390.083948 0.0111 MDMin: 28 11:43:31 -3390.084161 0.0221 MDMin: 29 11:43:32 -3390.084282 0.0130 MDMin: 30 11:43:33 -3390.084367 0.0056 MDMin: 31 11:43:34 -3390.084480 0.0045 MDMin: 32 11:43:35 -3390.084620 0.0053 MDMin: 33 11:43:36 -3390.084787 0.0068 MDMin: 34 11:43:37 -3390.084939 0.0162 MDMin: 35 11:43:38 -3390.085034 0.0147 MDMin: 36 11:43:39 -3390.085075 0.0036 MDMin: 37 11:43:39 -3390.085141 0.0037 MDMin: 38 11:43:40 -3390.085227 0.0034 MDMin: 39 11:43:41 -3390.085328 0.0036 MDMin: 40 11:43:42 -3390.085444 0.0049 MDMin: 41 11:43:43 -3390.085540 0.0097 MDMin: 42 11:43:43 -3390.085604 0.0106 MDMin: 43 11:43:45 -3390.085620 0.0038 MDMin: 44 11:43:46 -3390.085652 0.0029 MDMin: 45 11:43:47 -3390.085694 0.0025 MDMin: 46 11:43:48 -3390.085744 0.0030 MDMin: 47 11:43:49 -3390.085797 0.0060 MDMin: 48 11:43:50 -3390.085840 0.0096 MDMin: 49 11:43:51 -3390.085859 0.0024 MDMin: 50 11:43:52 -3390.085882 0.0023 MDMin: 51 11:43:53 -3390.085911 0.0021 MDMin: 52 11:43:54 -3390.085944 0.0035 MDMin: 53 11:43:55 -3390.085980 0.0074 MDMin: 54 11:43:56 -3390.085999 0.0067 MDMin: 55 11:43:58 -3390.086009 0.0019 MDMin: 56 11:43:59 -3390.086024 0.0018 MDMin: 57 11:44:00 -3390.086045 0.0019 MDMin: 58 11:44:01 -3390.086071 0.0028 MDMin: 59 11:44:02 -3390.086096 0.0046 MDMin: 60 11:44:03 -3390.086119 0.0066 MDMin: 61 11:44:04 -3390.086138 0.0035 MDMin: 62 11:44:05 -3390.086146 0.0014 MDMin: 63 11:44:06 -3390.086157 0.0014 MDMin: 64 11:44:07 -3390.086170 0.0015 MDMin: 65 11:44:08 -3390.086184 0.0032 MDMin: 66 11:44:09 -3390.086198 0.0064 MDMin: 67 11:44:10 -3390.086204 0.0026 MDMin: 68 11:44:10 -3390.086209 0.0015 MDMin: 69 11:44:12 -3390.086217 0.0015 MDMin: 70 11:44:12 -3390.086226 0.0023 MDMin: 71 11:44:13 -3390.086235 0.0046 MDMin: 72 11:44:14 -3390.086243 0.0061 MDMin: 73 11:44:15 -3390.086247 0.0019 MDMin: 74 11:44:16 -3390.086251 0.0015 MDMin: 75 11:44:17 -3390.086257 0.0020 MDMin: 76 11:44:18 -3390.086264 0.0038 MDMin: 77 11:44:19 -3390.086270 0.0059 MDMin: 78 11:44:20 -3390.086274 0.0030 MDMin: 79 11:44:22 -3390.086277 0.0018 MDMin: 80 11:44:23 -3390.086281 0.0019 MDMin: 81 11:44:24 -3390.086286 0.0028 MDMin: 82 11:44:24 -3390.086291 0.0043 MDMin: 83 11:44:25 -3390.086295 0.0037 MDMin: 84 11:44:26 -3390.086297 0.0019 MDMin: 85 11:44:27 -3390.086300 0.0016 MDMin: 86 11:44:28 -3390.086303 0.0021 MDMin: 87 11:44:29 -3390.086307 0.0031 MDMin: 88 11:44:30 -3390.086310 0.0036 MDMin: 89 11:44:31 -3390.086313 0.0022 MDMin: 90 11:44:32 -3390.086314 0.0016 MDMin: 91 11:44:33 -3390.086317 0.0017 MDMin: 92 11:44:34 -3390.086320 0.0022 MDMin: 93 11:44:35 -3390.086322 0.0028 MDMin: 94 11:44:36 -3390.086324 0.0024 MDMin: 95 11:44:37 -3390.086326 0.0017 MDMin: 96 11:44:38 -3390.086328 0.0015 MDMin: 97 11:44:38 -3390.086330 0.0017 MDMin: 98 11:44:39 -3390.086332 0.0021 MDMin: 99 11:44:40 -3390.086334 0.0021 MDMin: 100 11:44:41 -3390.086336 0.0017 MDMin: 101 11:44:42 -3390.086337 0.0014 MDMin: 102 11:44:43 -3390.086339 0.0014 MDMin: 103 11:44:44 -3390.086340 0.0015 MDMin: 104 11:44:45 -3390.086342 0.0016 MDMin: 105 11:44:45 -3390.086343 0.0015 MDMin: 106 11:44:46 -3390.086344 0.0013 MDMin: 107 11:44:47 -3390.086345 0.0016 MDMin: 108 11:44:47 -3390.086347 0.0018 MDMin: 109 11:44:48 -3390.086348 0.0014 MDMin: 110 11:44:49 -3390.086349 0.0012 MDMin: 111 11:44:50 -3390.086350 0.0013 MDMin: 112 11:44:51 -3390.086351 0.0014 MDMin: 113 11:44:51 -3390.086352 0.0015 MDMin: 114 11:44:52 -3390.086353 0.0014 MDMin: 115 11:44:52 -3390.086354 0.0014 MDMin: 116 11:44:53 -3390.086355 0.0013 MDMin: 117 11:44:53 -3390.086356 0.0007 Optimization terminated successfully. Current function value: 3390.082861 Iterations: 15 Function evaluations: 30 Formation Energy: 0.8841995027496523 Migration Energy: 0.6229392094323885 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.622475800740176, 0.888896678578476] [5, 0.6226810019641107, 0.8857090039318791] [6, 0.6229392094323885, 0.8841995027496523] [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: [0.622475800740176, 0.6226810019641107] Fitting Results: (array([ 0.6228963 , -0.02691164]), 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: [0.6226810019641107, 0.6229392094323885] Fitting Results: (array([ 0.62329389, -0.07661101]), 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: [0.622475800740176, 0.6226810019641107, 0.6229392094323885] Fitting Results: (array([ 0.62307116, -0.03955008]), array([8.56789078e-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: [0.888896678578476, 0.8857090039318791] Fitting Results: (array([0.88236456, 0.41805569]), 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: [0.8857090039318791, 0.8841995027496523] Fitting Results: (array([0.88212601, 0.44787398]), 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: [0.888896678578476, 0.8857090039318791, 0.8841995027496523] Fitting Results: (array([0.88225964, 0.42563842]), array([3.08416412e-09]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.6232938900206823, 0.00022272832221970074] Vacancy Formation Energy: [0.8821260121147254, 0.00013363100199781375] 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" 0.6232938900206823 "source-unit" "eV" "source-std-uncert-value" 0.00022272832221970074 } "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" 4.077997982501984 "source-unit" "angstrom" } "host-b" { "source-value" 4.077997982501984 "source-unit" "angstrom" } "host-c" { "source-value" 4.077997982501984 "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" 0.8821260121147254 "source-unit" "eV" "source-std-uncert-value" 0.00013363100199781375 } "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" 4.077997982501984 "source-unit" "angstrom" } "host-b" { "source-value" 4.077997982501984 "source-unit" "angstrom" } "host-c" { "source-value" 4.077997982501984 "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" -15.720000000291622 "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" 4.077997982501984 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.077997982501984 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.077997982501984 "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" ] } } ]