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 EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001 fcc [3.589836478233337] 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 11:53:57 -894.083397 2.1588 MDMin: 1 11:53:57 -894.398179 1.4249 MDMin: 2 11:53:57 -894.702509 0.2966 MDMin: 3 11:53:58 -894.768977 0.2671 MDMin: 4 11:53:58 -894.788979 0.1548 MDMin: 5 11:53:58 -894.802017 0.0657 MDMin: 6 11:53:59 -894.809069 0.0563 MDMin: 7 11:53:59 -894.815715 0.0603 MDMin: 8 11:54:00 -894.819911 0.1260 MDMin: 9 11:54:00 -894.821511 0.0472 MDMin: 10 11:54:00 -894.823100 0.0411 MDMin: 11 11:54:00 -894.824746 0.0533 MDMin: 12 11:54:00 -894.826008 0.0803 MDMin: 13 11:54:01 -894.826661 0.0482 MDMin: 14 11:54:01 -894.827302 0.0328 MDMin: 15 11:54:01 -894.828036 0.0383 MDMin: 16 11:54:01 -894.828717 0.0515 MDMin: 17 11:54:01 -894.829172 0.0331 MDMin: 18 11:54:02 -894.829542 0.0199 MDMin: 19 11:54:02 -894.829978 0.0189 MDMin: 20 11:54:02 -894.830447 0.0228 MDMin: 21 11:54:02 -894.830807 0.0265 MDMin: 22 11:54:03 -894.831022 0.0126 MDMin: 23 11:54:03 -894.831270 0.0125 MDMin: 24 11:54:04 -894.831573 0.0140 MDMin: 25 11:54:04 -894.831849 0.0238 MDMin: 26 11:54:04 -894.832004 0.0143 MDMin: 27 11:54:04 -894.832130 0.0092 MDMin: 28 11:54:05 -894.832299 0.0094 MDMin: 29 11:54:05 -894.832490 0.0124 MDMin: 30 11:54:06 -894.832636 0.0182 MDMin: 31 11:54:06 -894.832702 0.0071 MDMin: 32 11:54:06 -894.832793 0.0071 MDMin: 33 11:54:06 -894.832912 0.0069 MDMin: 34 11:54:07 -894.833032 0.0129 MDMin: 35 11:54:07 -894.833091 0.0100 MDMin: 36 11:54:07 -894.833120 0.0052 MDMin: 37 11:54:07 -894.833178 0.0049 MDMin: 38 11:54:07 -894.833255 0.0045 MDMin: 39 11:54:07 -894.833346 0.0040 MDMin: 40 11:54:08 -894.833442 0.0074 MDMin: 41 11:54:08 -894.833488 0.0221 MDMin: 42 11:54:08 -894.833493 0.0113 MDMin: 43 11:54:09 -894.833510 0.0099 MDMin: 44 11:54:09 -894.833514 0.0051 MDMin: 45 11:54:09 -894.833528 0.0040 MDMin: 46 11:54:09 -894.833539 0.0025 MDMin: 47 11:54:09 -894.833553 0.0026 MDMin: 48 11:54:09 -894.833569 0.0030 MDMin: 49 11:54:10 -894.833581 0.0041 MDMin: 50 11:54:10 -894.833588 0.0020 MDMin: 51 11:54:10 -894.833597 0.0020 MDMin: 52 11:54:10 -894.833608 0.0019 MDMin: 53 11:54:10 -894.833619 0.0032 MDMin: 54 11:54:11 -894.833625 0.0024 MDMin: 55 11:54:11 -894.833629 0.0015 MDMin: 56 11:54:11 -894.833636 0.0014 MDMin: 57 11:54:11 -894.833645 0.0014 MDMin: 58 11:54:11 -894.833654 0.0025 MDMin: 59 11:54:11 -894.833658 0.0018 MDMin: 60 11:54:12 -894.833660 0.0010 MDMin: 61 11:54:12 -894.833665 0.0010 Optimization terminated successfully. Current function value: 894.829501 Iterations: 15 Function evaluations: 30 Formation Energy: 1.2237743600335307 Migration Energy: 0.7905778808114974 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 11:54:13 -1752.239294 2.1598 MDMin: 1 11:54:13 -1752.554330 1.4252 MDMin: 2 11:54:13 -1752.858736 0.2968 MDMin: 3 11:54:13 -1752.925154 0.2675 MDMin: 4 11:54:14 -1752.945160 0.1547 MDMin: 5 11:54:14 -1752.958219 0.0654 MDMin: 6 11:54:15 -1752.965228 0.0561 MDMin: 7 11:54:15 -1752.971693 0.0609 MDMin: 8 11:54:15 -1752.975547 0.1268 MDMin: 9 11:54:16 -1752.976908 0.0418 MDMin: 10 11:54:16 -1752.978485 0.0357 MDMin: 11 11:54:16 -1752.980000 0.0482 MDMin: 12 11:54:16 -1752.981143 0.0718 MDMin: 13 11:54:17 -1752.981827 0.0468 MDMin: 14 11:54:17 -1752.982477 0.0363 MDMin: 15 11:54:17 -1752.983183 0.0398 MDMin: 16 11:54:18 -1752.983833 0.0490 MDMin: 17 11:54:18 -1752.984314 0.0321 MDMin: 18 11:54:18 -1752.984730 0.0228 MDMin: 19 11:54:19 -1752.985195 0.0228 MDMin: 20 11:54:19 -1752.985680 0.0231 MDMin: 21 11:54:19 -1752.986078 0.0271 MDMin: 22 11:54:20 -1752.986363 0.0169 MDMin: 23 11:54:20 -1752.986662 0.0167 MDMin: 24 11:54:20 -1752.987006 0.0174 MDMin: 25 11:54:21 -1752.987329 0.0251 MDMin: 26 11:54:21 -1752.987557 0.0196 MDMin: 27 11:54:21 -1752.987747 0.0126 MDMin: 28 11:54:21 -1752.987972 0.0131 MDMin: 29 11:54:22 -1752.988222 0.0160 MDMin: 30 11:54:22 -1752.988430 0.0211 MDMin: 31 11:54:22 -1752.988564 0.0107 MDMin: 32 11:54:22 -1752.988705 0.0093 MDMin: 33 11:54:22 -1752.988876 0.0093 MDMin: 34 11:54:23 -1752.989050 0.0157 MDMin: 35 11:54:23 -1752.989173 0.0133 MDMin: 36 11:54:23 -1752.989257 0.0074 MDMin: 37 11:54:24 -1752.989363 0.0062 MDMin: 38 11:54:24 -1752.989493 0.0089 MDMin: 39 11:54:24 -1752.989614 0.0124 MDMin: 40 11:54:24 -1752.989683 0.0086 MDMin: 41 11:54:25 -1752.989742 0.0052 MDMin: 42 11:54:25 -1752.989820 0.0056 MDMin: 43 11:54:25 -1752.989914 0.0059 MDMin: 44 11:54:25 -1752.989995 0.0103 MDMin: 45 11:54:26 -1752.990034 0.0044 MDMin: 46 11:54:26 -1752.990079 0.0045 MDMin: 47 11:54:26 -1752.990137 0.0041 MDMin: 48 11:54:27 -1752.990201 0.0057 MDMin: 49 11:54:27 -1752.990249 0.0068 MDMin: 50 11:54:27 -1752.990272 0.0037 MDMin: 51 11:54:27 -1752.990305 0.0034 MDMin: 52 11:54:28 -1752.990351 0.0036 MDMin: 53 11:54:28 -1752.990401 0.0043 MDMin: 54 11:54:28 -1752.990431 0.0056 MDMin: 55 11:54:28 -1752.990442 0.0029 MDMin: 56 11:54:29 -1752.990465 0.0028 MDMin: 57 11:54:29 -1752.990497 0.0028 MDMin: 58 11:54:29 -1752.990532 0.0036 MDMin: 59 11:54:29 -1752.990551 0.0044 MDMin: 60 11:54:30 -1752.990557 0.0024 MDMin: 61 11:54:30 -1752.990572 0.0022 MDMin: 62 11:54:30 -1752.990593 0.0023 MDMin: 63 11:54:31 -1752.990613 0.0029 MDMin: 64 11:54:32 -1752.990624 0.0024 MDMin: 65 11:54:33 -1752.990630 0.0019 MDMin: 66 11:54:34 -1752.990642 0.0018 MDMin: 67 11:54:36 -1752.990660 0.0017 MDMin: 68 11:54:36 -1752.990678 0.0019 MDMin: 69 11:54:37 -1752.990690 0.0030 MDMin: 70 11:54:39 -1752.990692 0.0015 MDMin: 71 11:54:40 -1752.990700 0.0016 MDMin: 72 11:54:41 -1752.990707 0.0014 MDMin: 73 11:54:43 -1752.990714 0.0015 MDMin: 74 11:54:44 -1752.990720 0.0013 MDMin: 75 11:54:46 -1752.990726 0.0013 MDMin: 76 11:54:47 -1752.990732 0.0012 MDMin: 77 11:54:48 -1752.990737 0.0012 MDMin: 78 11:54:50 -1752.990742 0.0011 MDMin: 79 11:54:51 -1752.990747 0.0011 MDMin: 80 11:54:52 -1752.990752 0.0010 MDMin: 81 11:54:53 -1752.990756 0.0010 MDMin: 82 11:54:54 -1752.990761 0.0010 Optimization terminated successfully. Current function value: 1752.986544 Iterations: 15 Function evaluations: 30 Formation Energy: 1.22364415168272 Migration Energy: 0.7901371395807928 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 11:54:58 -3032.439936 2.1598 MDMin: 1 11:54:59 -3032.754983 1.4252 MDMin: 2 11:55:00 -3033.059394 0.2968 MDMin: 3 11:55:02 -3033.125791 0.2675 MDMin: 4 11:55:03 -3033.145781 0.1546 MDMin: 5 11:55:04 -3033.158818 0.0653 MDMin: 6 11:55:06 -3033.165819 0.0561 MDMin: 7 11:55:07 -3033.172283 0.0607 MDMin: 8 11:55:08 -3033.176119 0.1266 MDMin: 9 11:55:09 -3033.177458 0.0413 MDMin: 10 11:55:10 -3033.179009 0.0352 MDMin: 11 11:55:12 -3033.180464 0.0480 MDMin: 12 11:55:13 -3033.181541 0.0689 MDMin: 13 11:55:16 -3033.182194 0.0448 MDMin: 14 11:55:17 -3033.182817 0.0359 MDMin: 15 11:55:17 -3033.183483 0.0392 MDMin: 16 11:55:18 -3033.184083 0.0472 MDMin: 17 11:55:20 -3033.184526 0.0298 MDMin: 18 11:55:22 -3033.184920 0.0220 MDMin: 19 11:55:23 -3033.185359 0.0226 MDMin: 20 11:55:24 -3033.185810 0.0224 MDMin: 21 11:55:26 -3033.186175 0.0257 MDMin: 22 11:55:27 -3033.186446 0.0163 MDMin: 23 11:55:28 -3033.186736 0.0166 MDMin: 24 11:55:30 -3033.187064 0.0175 MDMin: 25 11:55:31 -3033.187371 0.0245 MDMin: 26 11:55:33 -3033.187594 0.0191 MDMin: 27 11:55:34 -3033.187785 0.0127 MDMin: 28 11:55:35 -3033.188014 0.0136 MDMin: 29 11:55:37 -3033.188262 0.0162 MDMin: 30 11:55:39 -3033.188473 0.0211 MDMin: 31 11:55:39 -3033.188617 0.0112 MDMin: 32 11:55:41 -3033.188767 0.0101 MDMin: 33 11:55:43 -3033.188948 0.0101 MDMin: 34 11:55:45 -3033.189135 0.0165 MDMin: 35 11:55:46 -3033.189273 0.0143 MDMin: 36 11:55:47 -3033.189373 0.0084 MDMin: 37 11:55:49 -3033.189494 0.0064 MDMin: 38 11:55:51 -3033.189640 0.0101 MDMin: 39 11:55:51 -3033.189780 0.0133 MDMin: 40 11:55:53 -3033.189870 0.0104 MDMin: 41 11:55:54 -3033.189944 0.0051 MDMin: 42 11:55:56 -3033.190041 0.0057 MDMin: 43 11:55:57 -3033.190156 0.0074 MDMin: 44 11:55:59 -3033.190259 0.0118 MDMin: 45 11:56:00 -3033.190318 0.0057 MDMin: 46 11:56:01 -3033.190377 0.0048 MDMin: 47 11:56:02 -3033.190454 0.0042 MDMin: 48 11:56:03 -3033.190542 0.0071 MDMin: 49 11:56:05 -3033.190614 0.0086 MDMin: 50 11:56:07 -3033.190654 0.0043 MDMin: 51 11:56:08 -3033.190703 0.0036 MDMin: 52 11:56:09 -3033.190766 0.0041 MDMin: 53 11:56:11 -3033.190835 0.0059 MDMin: 54 11:56:12 -3033.190882 0.0067 MDMin: 55 11:56:13 -3033.190909 0.0032 MDMin: 56 11:56:15 -3033.190949 0.0032 MDMin: 57 11:56:17 -3033.191003 0.0030 MDMin: 58 11:56:18 -3033.191061 0.0053 MDMin: 59 11:56:20 -3033.191096 0.0056 MDMin: 60 11:56:21 -3033.191112 0.0026 MDMin: 61 11:56:22 -3033.191143 0.0026 MDMin: 62 11:56:24 -3033.191186 0.0025 MDMin: 63 11:56:24 -3033.191240 0.0024 MDMin: 64 11:56:26 -3033.191301 0.0036 MDMin: 65 11:56:27 -3033.191347 0.0123 MDMin: 66 11:56:29 -3033.191351 0.0062 MDMin: 67 11:56:29 -3033.191368 0.0047 MDMin: 68 11:56:31 -3033.191375 0.0020 MDMin: 69 11:56:32 -3033.191391 0.0020 MDMin: 70 11:56:34 -3033.191414 0.0019 MDMin: 71 11:56:34 -3033.191442 0.0038 MDMin: 72 11:56:36 -3033.191459 0.0048 MDMin: 73 11:56:37 -3033.191465 0.0017 MDMin: 74 11:56:38 -3033.191478 0.0017 MDMin: 75 11:56:40 -3033.191496 0.0016 MDMin: 76 11:56:41 -3033.191518 0.0026 MDMin: 77 11:56:42 -3033.191535 0.0055 MDMin: 78 11:56:43 -3033.191539 0.0015 MDMin: 79 11:56:45 -3033.191549 0.0015 MDMin: 80 11:56:46 -3033.191562 0.0016 MDMin: 81 11:56:47 -3033.191577 0.0033 MDMin: 82 11:56:49 -3033.191583 0.0017 MDMin: 83 11:56:50 -3033.191589 0.0013 MDMin: 84 11:56:52 -3033.191596 0.0012 MDMin: 85 11:56:54 -3033.191606 0.0013 MDMin: 86 11:56:55 -3033.191617 0.0022 MDMin: 87 11:56:56 -3033.191622 0.0017 MDMin: 88 11:56:57 -3033.191626 0.0011 MDMin: 89 11:56:58 -3033.191632 0.0010 MDMin: 90 11:56:59 -3033.191640 0.0010 MDMin: 91 11:57:01 -3033.191650 0.0013 MDMin: 92 11:57:02 -3033.191658 0.0026 MDMin: 93 11:57:04 -3033.191660 0.0009 Optimization terminated successfully. Current function value: 3033.187411 Iterations: 15 Function evaluations: 30 Formation Energy: 1.22361167865256 Migration Energy: 0.7899406129281488 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.7905778808114974, 1.2237743600335307] [5, 0.7901371395807928, 1.22364415168272] [6, 0.7899406129281488, 1.22361167865256] [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: [0.7905778808114974, 0.7901371395807928] Fitting Results: (array([0.78967472, 0.05780213]), 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: [0.7901371395807928, 0.7899406129281488] Fitting Results: (array([0.78967066, 0.05831011]), 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: [0.7905778808114974, 0.7901371395807928, 0.7899406129281488] Fitting Results: (array([0.78967294, 0.05793131]), array([8.95077056e-13]), 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: [1.2237743600335307, 1.22364415168272] Fitting Results: (array([1.22350754, 0.01707651]), 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: [1.22364415168272, 1.22361167865256] Fitting Results: (array([1.22356707, 0.00963486]), 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: [1.2237743600335307, 1.22364415168272, 1.22361167865256] Fitting Results: (array([1.22353372, 0.01518411]), array([1.92092587e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.7896706587349567, 2.2765054641382676e-06] Vacancy Formation Energy: [1.2235670728419012, 3.334984253311468e-05] 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" 0.7896706587349567 "source-unit" "eV" "source-std-uncert-value" 2.2765054641382676e-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" [ "fcc" ] } "host-a" { "source-value" 3.589836478233337 "source-unit" "angstrom" } "host-b" { "source-value" 3.589836478233337 "source-unit" "angstrom" } "host-c" { "source-value" 3.589836478233337 "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" 1.2235670728419012 "source-unit" "eV" "source-std-uncert-value" 3.334984253311468e-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" 3.589836478233337 "source-unit" "angstrom" } "host-b" { "source-value" 3.589836478233337 "source-unit" "angstrom" } "host-c" { "source-value" 3.589836478233337 "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" -14.068138877951956 "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" 3.589836478233337 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.589836478233337 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.589836478233337 "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" ] } } ]