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: Ni Sim_LAMMPS_ADP_XuWangQian_2022_NiRh__SM_306597220004_000 fcc [3.523999765515327] 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 16:16:07 -1128.844128 2.3870 MDMin: 1 16:16:09 -1129.224748 1.4972 MDMin: 2 16:16:11 -1129.546120 0.3582 MDMin: 3 16:16:12 -1129.606852 0.3036 MDMin: 4 16:16:13 -1129.630712 0.1485 MDMin: 5 16:16:14 -1129.642458 0.1371 MDMin: 6 16:16:15 -1129.649362 0.0793 MDMin: 7 16:16:16 -1129.653788 0.0785 MDMin: 8 16:16:19 -1129.656883 0.0808 MDMin: 9 16:16:22 -1129.658932 0.0591 MDMin: 10 16:16:25 -1129.660344 0.0568 MDMin: 11 16:16:29 -1129.661432 0.0751 MDMin: 12 16:16:33 -1129.662227 0.0634 MDMin: 13 16:16:37 -1129.662825 0.0560 MDMin: 14 16:16:41 -1129.663350 0.0512 MDMin: 15 16:16:43 -1129.663825 0.0461 MDMin: 16 16:16:48 -1129.664215 0.0458 MDMin: 17 16:16:52 -1129.664533 0.0347 MDMin: 18 16:16:57 -1129.664826 0.0321 MDMin: 19 16:17:03 -1129.665101 0.0286 MDMin: 20 16:17:09 -1129.665331 0.0268 MDMin: 21 16:17:15 -1129.665515 0.0221 MDMin: 22 16:17:23 -1129.665684 0.0160 MDMin: 23 16:17:29 -1129.665846 0.0193 MDMin: 24 16:17:35 -1129.665981 0.0157 MDMin: 25 16:17:44 -1129.666084 0.0134 MDMin: 26 16:17:51 -1129.666180 0.0091 MDMin: 27 16:17:56 -1129.666274 0.0113 MDMin: 28 16:18:02 -1129.666352 0.0104 MDMin: 29 16:18:08 -1129.666410 0.0078 MDMin: 30 16:18:13 -1129.666463 0.0066 MDMin: 31 16:18:16 -1129.666517 0.0064 MDMin: 32 16:18:22 -1129.666564 0.0080 MDMin: 33 16:18:29 -1129.666596 0.0049 MDMin: 34 16:18:36 -1129.666625 0.0045 MDMin: 35 16:18:42 -1129.666657 0.0042 MDMin: 36 16:18:47 -1129.666685 0.0058 MDMin: 37 16:18:54 -1129.666704 0.0037 MDMin: 38 16:19:02 -1129.666720 0.0031 MDMin: 39 16:19:06 -1129.666739 0.0029 MDMin: 40 16:19:12 -1129.666757 0.0042 MDMin: 41 16:19:17 -1129.666769 0.0030 MDMin: 42 16:19:19 -1129.666777 0.0022 MDMin: 43 16:19:22 -1129.666788 0.0020 MDMin: 44 16:19:24 -1129.666801 0.0029 MDMin: 45 16:19:27 -1129.666810 0.0027 MDMin: 46 16:19:28 -1129.666814 0.0015 MDMin: 47 16:19:29 -1129.666821 0.0014 MDMin: 48 16:19:31 -1129.666831 0.0015 MDMin: 49 16:19:34 -1129.666840 0.0026 MDMin: 50 16:19:40 -1129.666843 0.0010 Optimization terminated successfully. Current function value: 1129.661985 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5366168141299568 Migration Energy: 1.0014002494715442 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:20:04 -2212.204028 2.3871 MDMin: 1 16:20:05 -2212.584687 1.4968 MDMin: 2 16:20:07 -2212.905924 0.3581 MDMin: 3 16:20:11 -2212.966619 0.3034 MDMin: 4 16:20:17 -2212.990436 0.1486 MDMin: 5 16:20:22 -2213.002166 0.1366 MDMin: 6 16:20:27 -2213.009001 0.0793 MDMin: 7 16:20:31 -2213.013337 0.0783 MDMin: 8 16:20:35 -2213.016350 0.0792 MDMin: 9 16:20:41 -2213.018340 0.0582 MDMin: 10 16:20:46 -2213.019737 0.0553 MDMin: 11 16:20:47 -2213.020835 0.0745 MDMin: 12 16:20:50 -2213.021653 0.0638 MDMin: 13 16:20:54 -2213.022282 0.0566 MDMin: 14 16:20:57 -2213.022847 0.0527 MDMin: 15 16:20:59 -2213.023370 0.0484 MDMin: 16 16:21:00 -2213.023813 0.0484 MDMin: 17 16:21:02 -2213.024186 0.0379 MDMin: 18 16:21:04 -2213.024538 0.0357 MDMin: 19 16:21:08 -2213.024878 0.0320 MDMin: 20 16:21:11 -2213.025175 0.0312 MDMin: 21 16:21:15 -2213.025422 0.0270 MDMin: 22 16:21:19 -2213.025654 0.0201 MDMin: 23 16:21:24 -2213.025881 0.0238 MDMin: 24 16:21:29 -2213.026081 0.0205 MDMin: 25 16:21:34 -2213.026244 0.0188 MDMin: 26 16:21:38 -2213.026394 0.0128 MDMin: 27 16:21:42 -2213.026543 0.0151 MDMin: 28 16:21:47 -2213.026678 0.0146 MDMin: 29 16:21:50 -2213.026786 0.0123 MDMin: 30 16:21:53 -2213.026882 0.0106 MDMin: 31 16:21:57 -2213.026979 0.0092 MDMin: 32 16:22:01 -2213.027071 0.0120 MDMin: 33 16:22:04 -2213.027144 0.0092 MDMin: 34 16:22:09 -2213.027204 0.0080 MDMin: 35 16:22:12 -2213.027268 0.0066 MDMin: 36 16:22:16 -2213.027330 0.0090 MDMin: 37 16:22:20 -2213.027380 0.0075 MDMin: 38 16:22:23 -2213.027419 0.0059 MDMin: 39 16:22:27 -2213.027460 0.0045 MDMin: 40 16:22:30 -2213.027503 0.0063 MDMin: 41 16:22:34 -2213.027538 0.0059 MDMin: 42 16:22:38 -2213.027563 0.0043 MDMin: 43 16:22:42 -2213.027589 0.0032 MDMin: 44 16:22:45 -2213.027618 0.0043 MDMin: 45 16:22:46 -2213.027644 0.0046 MDMin: 46 16:22:48 -2213.027661 0.0033 MDMin: 47 16:22:51 -2213.027677 0.0025 MDMin: 48 16:22:55 -2213.027697 0.0028 MDMin: 49 16:22:57 -2213.027716 0.0033 MDMin: 50 16:22:59 -2213.027728 0.0028 MDMin: 51 16:23:00 -2213.027738 0.0020 MDMin: 52 16:23:03 -2213.027751 0.0020 MDMin: 53 16:23:06 -2213.027765 0.0023 MDMin: 54 16:23:10 -2213.027776 0.0026 MDMin: 55 16:23:12 -2213.027782 0.0015 MDMin: 56 16:23:14 -2213.027790 0.0015 MDMin: 57 16:23:18 -2213.027801 0.0015 MDMin: 58 16:23:22 -2213.027811 0.0023 MDMin: 59 16:23:24 -2213.027815 0.0012 MDMin: 60 16:23:25 -2213.027821 0.0012 MDMin: 61 16:23:29 -2213.027829 0.0011 MDMin: 62 16:23:32 -2213.027837 0.0016 MDMin: 63 16:23:35 -2213.027841 0.0010 Optimization terminated successfully. Current function value: 2213.022936 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5362858732678433 Migration Energy: 1.0007813515203452 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:23:53 -3828.363622 2.3880 MDMin: 1 16:23:56 -3828.744528 1.4971 MDMin: 2 16:23:59 -3829.065768 0.3585 MDMin: 3 16:24:00 -3829.126509 0.3031 MDMin: 4 16:24:01 -3829.150339 0.1489 MDMin: 5 16:24:03 -3829.162071 0.1371 MDMin: 6 16:24:04 -3829.168924 0.0791 MDMin: 7 16:24:05 -3829.173265 0.0778 MDMin: 8 16:24:06 -3829.176274 0.0793 MDMin: 9 16:24:08 -3829.178260 0.0585 MDMin: 10 16:24:10 -3829.179637 0.0545 MDMin: 11 16:24:11 -3829.180720 0.0733 MDMin: 12 16:24:13 -3829.181531 0.0634 MDMin: 13 16:24:16 -3829.182152 0.0561 MDMin: 14 16:24:17 -3829.182707 0.0518 MDMin: 15 16:24:19 -3829.183223 0.0478 MDMin: 16 16:24:21 -3829.183665 0.0480 MDMin: 17 16:24:24 -3829.184037 0.0378 MDMin: 18 16:24:26 -3829.184388 0.0356 MDMin: 19 16:24:28 -3829.184731 0.0318 MDMin: 20 16:24:29 -3829.185037 0.0317 MDMin: 21 16:24:30 -3829.185295 0.0279 MDMin: 22 16:24:31 -3829.185535 0.0207 MDMin: 23 16:24:33 -3829.185775 0.0245 MDMin: 24 16:24:35 -3829.185993 0.0215 MDMin: 25 16:24:38 -3829.186174 0.0205 MDMin: 26 16:24:39 -3829.186339 0.0140 MDMin: 27 16:24:41 -3829.186507 0.0163 MDMin: 28 16:24:44 -3829.186664 0.0160 MDMin: 29 16:24:46 -3829.186795 0.0144 MDMin: 30 16:24:47 -3829.186910 0.0124 MDMin: 31 16:24:48 -3829.187027 0.0106 MDMin: 32 16:24:49 -3829.187142 0.0138 MDMin: 33 16:24:50 -3829.187239 0.0117 MDMin: 34 16:24:52 -3829.187319 0.0104 MDMin: 35 16:24:53 -3829.187401 0.0082 MDMin: 36 16:24:56 -3829.187486 0.0109 MDMin: 37 16:24:58 -3829.187559 0.0100 MDMin: 38 16:25:00 -3829.187617 0.0085 MDMin: 39 16:25:02 -3829.187674 0.0062 MDMin: 40 16:25:03 -3829.187735 0.0080 MDMin: 41 16:25:05 -3829.187792 0.0081 MDMin: 42 16:25:07 -3829.187835 0.0070 MDMin: 43 16:25:08 -3829.187874 0.0046 MDMin: 44 16:25:09 -3829.187918 0.0057 MDMin: 45 16:25:10 -3829.187962 0.0062 MDMin: 46 16:25:11 -3829.187995 0.0060 MDMin: 47 16:25:12 -3829.188023 0.0035 MDMin: 48 16:25:13 -3829.188053 0.0039 MDMin: 49 16:25:13 -3829.188087 0.0044 MDMin: 50 16:25:14 -3829.188114 0.0051 MDMin: 51 16:25:15 -3829.188133 0.0027 MDMin: 52 16:25:17 -3829.188155 0.0027 MDMin: 53 16:25:19 -3829.188180 0.0030 MDMin: 54 16:25:21 -3829.188202 0.0041 MDMin: 55 16:25:23 -3829.188217 0.0024 MDMin: 56 16:25:24 -3829.188232 0.0021 MDMin: 57 16:25:26 -3829.188250 0.0020 MDMin: 58 16:25:28 -3829.188268 0.0031 MDMin: 59 16:25:30 -3829.188280 0.0023 MDMin: 60 16:25:30 -3829.188290 0.0017 MDMin: 61 16:25:31 -3829.188303 0.0016 MDMin: 62 16:25:32 -3829.188318 0.0021 MDMin: 63 16:25:33 -3829.188329 0.0023 MDMin: 64 16:25:34 -3829.188336 0.0014 MDMin: 65 16:25:35 -3829.188345 0.0013 MDMin: 66 16:25:36 -3829.188356 0.0015 MDMin: 67 16:25:37 -3829.188367 0.0020 MDMin: 68 16:25:38 -3829.188373 0.0013 MDMin: 69 16:25:39 -3829.188378 0.0011 MDMin: 70 16:25:39 -3829.188387 0.0011 MDMin: 71 16:25:40 -3829.188396 0.0014 MDMin: 72 16:25:41 -3829.188402 0.0013 MDMin: 73 16:25:42 -3829.188405 0.0009 Optimization terminated successfully. Current function value: 3829.183474 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5361535238753277 Migration Energy: 1.000378761435968 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 1.0014002494715442, 1.5366168141299568] [5, 1.0007813515203452, 1.5362858732678433] [6, 1.000378761435968, 1.5361535238753277] [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: [1.0014002494715442, 1.0007813515203452] Fitting Results: (array([1.00013202, 0.08116694]), 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: [1.0007813515203452, 1.000378761435968] Fitting Results: (array([0.99982575, 0.11944981]), 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: [1.0014002494715442, 1.0007813515203452, 1.000378761435968] Fitting Results: (array([0.99999732, 0.0909022 ]), array([5.08371159e-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: [1.5366168141299568, 1.5362858732678433] Fitting Results: (array([1.53593866, 0.04340208]), 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: [1.5362858732678433, 1.5361535238753277] Fitting Results: (array([1.53597173, 0.0392685 ]), 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: [1.5366168141299568, 1.5362858732678433, 1.5361535238753277] Fitting Results: (array([1.5359532 , 0.04235092]), array([5.9268599e-11]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.9998257530783073, 0.00017156509563476252] Vacancy Formation Energy: [1.5359717252592353, 1.8524684297416272e-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" 0.9998257530783073 "source-unit" "eV" "source-std-uncert-value" 0.00017156509563476252 } "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" 3.523999765515327 "source-unit" "angstrom" } "host-b" { "source-value" 3.523999765515327 "source-unit" "angstrom" } "host-c" { "source-value" 3.523999765515327 "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" [ "Ni" ] } } { "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" 1.5359717252592353 "source-unit" "eV" "source-std-uncert-value" 1.8524684297416272e-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" 3.523999765515327 "source-unit" "angstrom" } "host-b" { "source-value" 3.523999765515327 "source-unit" "angstrom" } "host-c" { "source-value" 3.523999765515327 "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" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" -17.760000027729784 "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" 3.523999765515327 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.523999765515327 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.523999765515327 "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" [ "Ni" ] } } ]