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: Cu EAM_Dynamo_Hoyt_Garvin_PbCu__MO_119135752160_004 fcc [3.61503428221] 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 22:54:06 -900.128460 1.7215 MDMin: 1 22:54:06 -900.340172 1.2528 MDMin: 2 22:54:06 -900.612670 0.3384 MDMin: 3 22:54:07 -900.704124 0.1102 MDMin: 4 22:54:07 -900.725666 0.1532 MDMin: 5 22:54:07 -900.732454 0.0568 MDMin: 6 22:54:07 -900.737384 0.0531 MDMin: 7 22:54:07 -900.741994 0.0490 MDMin: 8 22:54:08 -900.745439 0.0704 MDMin: 9 22:54:08 -900.747143 0.0478 MDMin: 10 22:54:08 -900.748258 0.0265 MDMin: 11 22:54:08 -900.749554 0.0268 MDMin: 12 22:54:09 -900.750939 0.0316 MDMin: 13 22:54:09 -900.752048 0.0417 MDMin: 14 22:54:09 -900.752630 0.0198 MDMin: 15 22:54:09 -900.753232 0.0164 MDMin: 16 22:54:09 -900.753984 0.0178 MDMin: 17 22:54:09 -900.754729 0.0244 MDMin: 18 22:54:10 -900.755254 0.0268 MDMin: 19 22:54:10 -900.755572 0.0140 MDMin: 20 22:54:10 -900.755983 0.0138 MDMin: 21 22:54:10 -900.756495 0.0155 MDMin: 22 22:54:10 -900.757012 0.0226 MDMin: 23 22:54:10 -900.757283 0.0207 MDMin: 24 22:54:11 -900.757455 0.0113 MDMin: 25 22:54:11 -900.757718 0.0102 MDMin: 26 22:54:11 -900.758051 0.0103 MDMin: 27 22:54:11 -900.758432 0.0147 MDMin: 28 22:54:11 -900.758658 0.0209 MDMin: 29 22:54:11 -900.758718 0.0090 MDMin: 30 22:54:11 -900.758864 0.0078 MDMin: 31 22:54:11 -900.759021 0.0086 MDMin: 32 22:54:12 -900.759161 0.0101 MDMin: 33 22:54:12 -900.759259 0.0085 MDMin: 34 22:54:12 -900.759335 0.0061 MDMin: 35 22:54:12 -900.759422 0.0065 MDMin: 36 22:54:12 -900.759528 0.0064 MDMin: 37 22:54:13 -900.759613 0.0088 MDMin: 38 22:54:13 -900.759667 0.0057 MDMin: 39 22:54:13 -900.759712 0.0052 MDMin: 40 22:54:13 -900.759767 0.0045 MDMin: 41 22:54:13 -900.759834 0.0052 MDMin: 42 22:54:14 -900.759886 0.0067 MDMin: 43 22:54:14 -900.759917 0.0044 MDMin: 44 22:54:14 -900.759946 0.0036 MDMin: 45 22:54:14 -900.759981 0.0038 MDMin: 46 22:54:14 -900.760020 0.0039 MDMin: 47 22:54:14 -900.760056 0.0053 MDMin: 48 22:54:14 -900.760072 0.0029 MDMin: 49 22:54:15 -900.760089 0.0030 MDMin: 50 22:54:15 -900.760112 0.0026 MDMin: 51 22:54:15 -900.760134 0.0028 MDMin: 52 22:54:15 -900.760157 0.0035 MDMin: 53 22:54:16 -900.760168 0.0024 MDMin: 54 22:54:16 -900.760178 0.0021 MDMin: 55 22:54:16 -900.760191 0.0021 MDMin: 56 22:54:16 -900.760208 0.0019 MDMin: 57 22:54:16 -900.760220 0.0024 MDMin: 58 22:54:16 -900.760226 0.0016 MDMin: 59 22:54:17 -900.760233 0.0018 MDMin: 60 22:54:17 -900.760242 0.0020 MDMin: 61 22:54:17 -900.760253 0.0017 MDMin: 62 22:54:17 -900.760261 0.0025 MDMin: 63 22:54:17 -900.760265 0.0013 MDMin: 64 22:54:18 -900.760270 0.0017 MDMin: 65 22:54:18 -900.760276 0.0020 MDMin: 66 22:54:18 -900.760284 0.0013 MDMin: 67 22:54:18 -900.760290 0.0018 MDMin: 68 22:54:18 -900.760293 0.0012 MDMin: 69 22:54:18 -900.760297 0.0010 Optimization terminated successfully. Current function value: 900.756305 Iterations: 15 Function evaluations: 30 Formation Energy: 1.28507480252 Migration Energy: 0.672147972913 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 22:54:22 -1763.900516 1.7237 MDMin: 1 22:54:22 -1764.112757 1.2540 MDMin: 2 22:54:23 -1764.385629 0.3380 MDMin: 3 22:54:23 -1764.477060 0.1100 MDMin: 4 22:54:23 -1764.498547 0.1528 MDMin: 5 22:54:23 -1764.505371 0.0567 MDMin: 6 22:54:23 -1764.510205 0.0532 MDMin: 7 22:54:24 -1764.514580 0.0498 MDMin: 8 22:54:24 -1764.517655 0.0700 MDMin: 9 22:54:24 -1764.519072 0.0398 MDMin: 10 22:54:24 -1764.520140 0.0261 MDMin: 11 22:54:25 -1764.521325 0.0263 MDMin: 12 22:54:25 -1764.522561 0.0322 MDMin: 13 22:54:25 -1764.523465 0.0364 MDMin: 14 22:54:25 -1764.523999 0.0184 MDMin: 15 22:54:26 -1764.524615 0.0159 MDMin: 16 22:54:26 -1764.525336 0.0190 MDMin: 17 22:54:26 -1764.526070 0.0268 MDMin: 18 22:54:26 -1764.526549 0.0265 MDMin: 19 22:54:27 -1764.526879 0.0142 MDMin: 20 22:54:27 -1764.527318 0.0130 MDMin: 21 22:54:27 -1764.527842 0.0190 MDMin: 22 22:54:27 -1764.528368 0.0257 MDMin: 23 22:54:28 -1764.528670 0.0225 MDMin: 24 22:54:28 -1764.528886 0.0113 MDMin: 25 22:54:28 -1764.529194 0.0099 MDMin: 26 22:54:28 -1764.529574 0.0111 MDMin: 27 22:54:29 -1764.529975 0.0201 MDMin: 28 22:54:29 -1764.530201 0.0174 MDMin: 29 22:54:29 -1764.530328 0.0083 MDMin: 30 22:54:29 -1764.530528 0.0083 MDMin: 31 22:54:30 -1764.530802 0.0075 MDMin: 32 22:54:30 -1764.531133 0.0086 MDMin: 33 22:54:30 -1764.531416 0.0213 MDMin: 34 22:54:30 -1764.531510 0.0074 MDMin: 35 22:54:31 -1764.531607 0.0062 MDMin: 36 22:54:31 -1764.531749 0.0064 MDMin: 37 22:54:31 -1764.531915 0.0056 MDMin: 38 22:54:31 -1764.532095 0.0081 MDMin: 39 22:54:32 -1764.532186 0.0084 MDMin: 40 22:54:32 -1764.532226 0.0051 MDMin: 41 22:54:32 -1764.532303 0.0051 MDMin: 42 22:54:32 -1764.532407 0.0047 MDMin: 43 22:54:33 -1764.532537 0.0051 MDMin: 44 22:54:33 -1764.532647 0.0076 MDMin: 45 22:54:33 -1764.532693 0.0047 MDMin: 46 22:54:33 -1764.532724 0.0040 MDMin: 47 22:54:34 -1764.532774 0.0039 MDMin: 48 22:54:34 -1764.532840 0.0037 MDMin: 49 22:54:34 -1764.532915 0.0043 MDMin: 50 22:54:34 -1764.532987 0.0119 MDMin: 51 22:54:35 -1764.533007 0.0033 MDMin: 52 22:54:35 -1764.533030 0.0031 MDMin: 53 22:54:35 -1764.533061 0.0031 MDMin: 54 22:54:35 -1764.533102 0.0043 MDMin: 55 22:54:35 -1764.533137 0.0074 MDMin: 56 22:54:36 -1764.533154 0.0032 MDMin: 57 22:54:36 -1764.533169 0.0027 MDMin: 58 22:54:37 -1764.533189 0.0025 MDMin: 59 22:54:37 -1764.533217 0.0026 MDMin: 60 22:54:37 -1764.533243 0.0041 MDMin: 61 22:54:37 -1764.533258 0.0031 MDMin: 62 22:54:38 -1764.533267 0.0021 MDMin: 63 22:54:38 -1764.533280 0.0021 MDMin: 64 22:54:38 -1764.533298 0.0022 MDMin: 65 22:54:39 -1764.533321 0.0021 MDMin: 66 22:54:39 -1764.533341 0.0026 MDMin: 67 22:54:39 -1764.533351 0.0019 MDMin: 68 22:54:39 -1764.533356 0.0017 MDMin: 69 22:54:40 -1764.533364 0.0017 MDMin: 70 22:54:40 -1764.533375 0.0021 MDMin: 71 22:54:40 -1764.533391 0.0020 MDMin: 72 22:54:41 -1764.533404 0.0027 MDMin: 73 22:54:41 -1764.533414 0.0041 MDMin: 74 22:54:41 -1764.533417 0.0017 MDMin: 75 22:54:42 -1764.533423 0.0014 MDMin: 76 22:54:42 -1764.533428 0.0014 MDMin: 77 22:54:42 -1764.533433 0.0016 MDMin: 78 22:54:42 -1764.533438 0.0018 MDMin: 79 22:54:43 -1764.533443 0.0013 MDMin: 80 22:54:43 -1764.533447 0.0013 MDMin: 81 22:54:43 -1764.533451 0.0016 MDMin: 82 22:54:44 -1764.533455 0.0015 MDMin: 83 22:54:44 -1764.533459 0.0011 MDMin: 84 22:54:44 -1764.533462 0.0011 MDMin: 85 22:54:44 -1764.533465 0.0016 MDMin: 86 22:54:44 -1764.533469 0.0015 MDMin: 87 22:54:44 -1764.533472 0.0010 Optimization terminated successfully. Current function value: 1764.529448 Iterations: 15 Function evaluations: 30 Formation Energy: 1.2845318278 Migration Energy: 0.672493010777 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 22:54:49 -3052.480176 1.7233 MDMin: 1 22:54:49 -3052.692345 1.2535 MDMin: 2 22:54:50 -3052.965058 0.3376 MDMin: 3 22:54:50 -3053.056412 0.1098 MDMin: 4 22:54:51 -3053.077879 0.1529 MDMin: 5 22:54:51 -3053.084698 0.0567 MDMin: 6 22:54:52 -3053.089543 0.0532 MDMin: 7 22:54:52 -3053.093926 0.0498 MDMin: 8 22:54:53 -3053.096988 0.0702 MDMin: 9 22:54:53 -3053.098373 0.0392 MDMin: 10 22:54:54 -3053.099414 0.0260 MDMin: 11 22:54:54 -3053.100562 0.0260 MDMin: 12 22:54:55 -3053.101744 0.0318 MDMin: 13 22:54:55 -3053.102584 0.0350 MDMin: 14 22:54:56 -3053.103074 0.0178 MDMin: 15 22:54:57 -3053.103656 0.0155 MDMin: 16 22:54:57 -3053.104336 0.0186 MDMin: 17 22:54:58 -3053.105019 0.0267 MDMin: 18 22:54:58 -3053.105445 0.0252 MDMin: 19 22:54:59 -3053.105741 0.0132 MDMin: 20 22:54:59 -3053.106146 0.0122 MDMin: 21 22:54:59 -3053.106632 0.0183 MDMin: 22 22:55:00 -3053.107122 0.0256 MDMin: 23 22:55:01 -3053.107399 0.0226 MDMin: 24 22:55:01 -3053.107592 0.0105 MDMin: 25 22:55:02 -3053.107873 0.0091 MDMin: 26 22:55:02 -3053.108229 0.0104 MDMin: 27 22:55:03 -3053.108619 0.0193 MDMin: 28 22:55:03 -3053.108851 0.0203 MDMin: 29 22:55:04 -3053.108963 0.0077 MDMin: 30 22:55:04 -3053.109150 0.0074 MDMin: 31 22:55:05 -3053.109424 0.0069 MDMin: 32 22:55:05 -3053.109743 0.0068 MDMin: 33 22:55:06 -3053.110110 0.0077 MDMin: 34 22:55:07 -3053.110362 0.0210 MDMin: 35 22:55:07 -3053.110414 0.0077 MDMin: 36 22:55:08 -3053.110532 0.0060 MDMin: 37 22:55:08 -3053.110627 0.0057 MDMin: 38 22:55:09 -3053.110737 0.0050 MDMin: 39 22:55:09 -3053.110867 0.0056 MDMin: 40 22:55:10 -3053.110997 0.0064 MDMin: 41 22:55:10 -3053.111082 0.0060 MDMin: 42 22:55:11 -3053.111148 0.0045 MDMin: 43 22:55:11 -3053.111229 0.0046 MDMin: 44 22:55:12 -3053.111324 0.0064 MDMin: 45 22:55:12 -3053.111420 0.0107 MDMin: 46 22:55:13 -3053.111479 0.0076 MDMin: 47 22:55:13 -3053.111525 0.0044 MDMin: 48 22:55:14 -3053.111587 0.0040 MDMin: 49 22:55:14 -3053.111661 0.0061 MDMin: 50 22:55:14 -3053.111738 0.0087 MDMin: 51 22:55:15 -3053.111786 0.0077 MDMin: 52 22:55:15 -3053.111820 0.0036 MDMin: 53 22:55:16 -3053.111868 0.0034 MDMin: 54 22:55:16 -3053.111928 0.0037 MDMin: 55 22:55:17 -3053.111995 0.0068 MDMin: 56 22:55:17 -3053.112039 0.0067 MDMin: 57 22:55:18 -3053.112062 0.0030 MDMin: 58 22:55:18 -3053.112098 0.0030 MDMin: 59 22:55:19 -3053.112146 0.0029 MDMin: 60 22:55:19 -3053.112206 0.0033 MDMin: 61 22:55:19 -3053.112256 0.0064 MDMin: 62 22:55:20 -3053.112275 0.0027 MDMin: 63 22:55:20 -3053.112299 0.0025 MDMin: 64 22:55:21 -3053.112332 0.0025 MDMin: 65 22:55:21 -3053.112374 0.0025 MDMin: 66 22:55:21 -3053.112411 0.0038 MDMin: 67 22:55:22 -3053.112430 0.0024 MDMin: 68 22:55:22 -3053.112444 0.0022 MDMin: 69 22:55:22 -3053.112465 0.0021 MDMin: 70 22:55:23 -3053.112492 0.0022 MDMin: 71 22:55:23 -3053.112525 0.0028 MDMin: 72 22:55:24 -3053.112546 0.0042 MDMin: 73 22:55:25 -3053.112554 0.0019 MDMin: 74 22:55:25 -3053.112569 0.0019 MDMin: 75 22:55:25 -3053.112589 0.0022 MDMin: 76 22:55:26 -3053.112616 0.0023 MDMin: 77 22:55:26 -3053.112640 0.0042 MDMin: 78 22:55:27 -3053.112656 0.0054 MDMin: 79 22:55:27 -3053.112660 0.0024 MDMin: 80 22:55:28 -3053.112670 0.0018 MDMin: 81 22:55:28 -3053.112680 0.0019 MDMin: 82 22:55:29 -3053.112691 0.0023 MDMin: 83 22:55:29 -3053.112702 0.0026 MDMin: 84 22:55:30 -3053.112711 0.0020 MDMin: 85 22:55:30 -3053.112719 0.0017 MDMin: 86 22:55:31 -3053.112727 0.0015 MDMin: 87 22:55:31 -3053.112737 0.0018 MDMin: 88 22:55:32 -3053.112746 0.0024 MDMin: 89 22:55:33 -3053.112752 0.0024 MDMin: 90 22:55:33 -3053.112759 0.0018 MDMin: 91 22:55:34 -3053.112765 0.0019 MDMin: 92 22:55:35 -3053.112772 0.0022 MDMin: 93 22:55:35 -3053.112779 0.0025 MDMin: 94 22:55:35 -3053.112784 0.0019 MDMin: 95 22:55:36 -3053.112789 0.0014 MDMin: 96 22:55:37 -3053.112795 0.0017 MDMin: 97 22:55:37 -3053.112801 0.0018 MDMin: 98 22:55:38 -3053.112807 0.0020 MDMin: 99 22:55:38 -3053.112811 0.0014 MDMin: 100 22:55:39 -3053.112815 0.0016 MDMin: 101 22:55:39 -3053.112820 0.0015 MDMin: 102 22:55:40 -3053.112825 0.0014 MDMin: 103 22:55:40 -3053.112830 0.0013 MDMin: 104 22:55:41 -3053.112833 0.0016 MDMin: 105 22:55:41 -3053.112837 0.0014 MDMin: 106 22:55:42 -3053.112841 0.0009 Optimization terminated successfully. Current function value: 3053.108800 Iterations: 15 Function evaluations: 30 Formation Energy: 1.28429975723 Migration Energy: 0.672683301857 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.6721479729128532, 1.2850748025235816] [5, 0.672493010776634, 1.284531827802084] [6, 0.6726833018574325, 1.2842997572279273] [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: [0.6721479729128532, 0.672493010776634] Fitting Results: (array([ 0.67285502, -0.04525087]), 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: [0.672493010776634, 0.6726833018574325] Fitting Results: (array([ 0.67294469, -0.05645999]), 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: [0.6721479729128532, 0.672493010776634, 0.6726833018574325] Fitting Results: (array([ 0.67289446, -0.04810132]), array([4.35828325e-10]), 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: [1.2850748025235816, 1.284531827802084] Fitting Results: (array([1.28396215, 0.0712098 ]), 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: [1.284531827802084, 1.2842997572279273] Fitting Results: (array([1.28398098, 0.0688561 ]), 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: [1.2850748025235816, 1.284531827802084, 1.2842997572279273] Fitting Results: (array([1.28397043, 0.07061126]), array([1.92164229e-11]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.6729446907046832, 5.5277450925351494e-05] Vacancy Formation Energy: [1.2839809789667231, 1.9427377089697713e-05] FIRE Uncertainty: 1.63144200087e-05 [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" 0.6729446907046832 "source-unit" "eV" "source-std-uncert-value" 5.5277450925351494e-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" 3.61503428221 "source-unit" "angstrom" } "host-b" { "source-value" 3.61503428221 "source-unit" "angstrom" } "host-c" { "source-value" 3.61503428221 "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" [ "Cu" ] } } { "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" 1.2839809789667231 "source-unit" "eV" "source-std-uncert-value" 1.9427377089697713e-05 } "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" 3.61503428221 "source-unit" "angstrom" } "host-b" { "source-value" 3.61503428221 "source-unit" "angstrom" } "host-c" { "source-value" 3.61503428221 "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" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" -14.160212205615977 "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" 3.61503428221 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.61503428221 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.61503428221 "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" [ "Cu" ] } } ]