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: Pd EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Pd__MO_993644691224_000 fcc [3.890355831384662] 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 12:36:55 -993.745077 2.3537 MDMin: 1 12:36:55 -994.123247 1.5629 MDMin: 2 12:36:57 -994.506251 0.3166 MDMin: 3 12:36:58 -994.599093 0.2786 MDMin: 4 12:36:58 -994.625299 0.1660 MDMin: 5 12:36:59 -994.641115 0.0745 MDMin: 6 12:36:59 -994.650655 0.0563 MDMin: 7 12:37:00 -994.659688 0.0500 MDMin: 8 12:37:01 -994.664811 0.1204 MDMin: 9 12:37:01 -994.668246 0.0601 MDMin: 10 12:37:02 -994.669512 0.0267 MDMin: 11 12:37:02 -994.671234 0.0294 MDMin: 12 12:37:03 -994.673258 0.0482 MDMin: 13 12:37:03 -994.674767 0.0910 MDMin: 14 12:37:03 -994.675181 0.0189 MDMin: 15 12:37:04 -994.675930 0.0177 MDMin: 16 12:37:04 -994.676894 0.0234 MDMin: 17 12:37:05 -994.677796 0.0381 MDMin: 18 12:37:06 -994.678172 0.0236 MDMin: 19 12:37:07 -994.678406 0.0137 MDMin: 20 12:37:07 -994.678812 0.0132 MDMin: 21 12:37:08 -994.679342 0.0127 MDMin: 22 12:37:09 -994.679889 0.0236 MDMin: 23 12:37:10 -994.680148 0.0248 MDMin: 24 12:37:10 -994.680214 0.0117 MDMin: 25 12:37:11 -994.680396 0.0105 MDMin: 26 12:37:12 -994.680588 0.0106 MDMin: 27 12:37:13 -994.680761 0.0109 MDMin: 28 12:37:13 -994.680895 0.0116 MDMin: 29 12:37:14 -994.680997 0.0093 MDMin: 30 12:37:15 -994.681105 0.0078 MDMin: 31 12:37:15 -994.681215 0.0120 MDMin: 32 12:37:16 -994.681303 0.0114 MDMin: 33 12:37:17 -994.681362 0.0080 MDMin: 34 12:37:17 -994.681423 0.0058 MDMin: 35 12:37:18 -994.681490 0.0071 MDMin: 36 12:37:18 -994.681554 0.0074 MDMin: 37 12:37:19 -994.681597 0.0066 MDMin: 38 12:37:19 -994.681632 0.0047 MDMin: 39 12:37:20 -994.681673 0.0044 MDMin: 40 12:37:20 -994.681719 0.0054 MDMin: 41 12:37:21 -994.681754 0.0058 MDMin: 42 12:37:22 -994.681774 0.0037 MDMin: 43 12:37:22 -994.681798 0.0032 MDMin: 44 12:37:23 -994.681828 0.0034 MDMin: 45 12:37:23 -994.681858 0.0046 MDMin: 46 12:37:24 -994.681875 0.0039 MDMin: 47 12:37:24 -994.681888 0.0025 MDMin: 48 12:37:25 -994.681905 0.0025 MDMin: 49 12:37:25 -994.681927 0.0025 MDMin: 50 12:37:26 -994.681947 0.0041 MDMin: 51 12:37:27 -994.681956 0.0020 MDMin: 52 12:37:27 -994.681964 0.0018 MDMin: 53 12:37:27 -994.681977 0.0016 MDMin: 54 12:37:28 -994.681992 0.0020 MDMin: 55 12:37:29 -994.682005 0.0029 MDMin: 56 12:37:29 -994.682010 0.0013 MDMin: 57 12:37:30 -994.682017 0.0012 MDMin: 58 12:37:31 -994.682026 0.0022 MDMin: 59 12:37:31 -994.682037 0.0033 MDMin: 60 12:37:32 -994.682046 0.0018 MDMin: 61 12:37:32 -994.682049 0.0022 MDMin: 62 12:37:33 -994.682055 0.0022 MDMin: 63 12:37:33 -994.682061 0.0030 MDMin: 64 12:37:34 -994.682069 0.0021 MDMin: 65 12:37:35 -994.682076 0.0025 MDMin: 66 12:37:36 -994.682080 0.0019 MDMin: 67 12:37:36 -994.682083 0.0009 Optimization terminated successfully. Current function value: 994.676580 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5540783533241438 Migration Energy: 0.818229780335173 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:37:39 -1947.782271 2.3571 MDMin: 1 12:37:40 -1948.161454 1.5637 MDMin: 2 12:37:41 -1948.544398 0.3167 MDMin: 3 12:37:42 -1948.636724 0.2805 MDMin: 4 12:37:42 -1948.663278 0.1652 MDMin: 5 12:37:43 -1948.679094 0.0764 MDMin: 6 12:37:43 -1948.688576 0.0567 MDMin: 7 12:37:44 -1948.697319 0.0522 MDMin: 8 12:37:45 -1948.701671 0.1211 MDMin: 9 12:37:45 -1948.705269 0.0429 MDMin: 10 12:37:46 -1948.706806 0.0316 MDMin: 11 12:37:47 -1948.708639 0.0416 MDMin: 12 12:37:47 -1948.710362 0.0711 MDMin: 13 12:37:48 -1948.711257 0.0587 MDMin: 14 12:37:49 -1948.711762 0.0186 MDMin: 15 12:37:49 -1948.712577 0.0178 MDMin: 16 12:37:50 -1948.713669 0.0300 MDMin: 17 12:37:51 -1948.714679 0.0536 MDMin: 18 12:37:52 -1948.715084 0.0281 MDMin: 19 12:37:52 -1948.715428 0.0148 MDMin: 20 12:37:53 -1948.715962 0.0144 MDMin: 21 12:37:54 -1948.716635 0.0229 MDMin: 22 12:37:54 -1948.717249 0.0405 MDMin: 23 12:37:55 -1948.717485 0.0167 MDMin: 24 12:37:56 -1948.717728 0.0122 MDMin: 25 12:37:57 -1948.718076 0.0115 MDMin: 26 12:37:57 -1948.718508 0.0163 MDMin: 27 12:37:58 -1948.718857 0.0288 MDMin: 28 12:37:59 -1948.718994 0.0103 MDMin: 29 12:37:59 -1948.719182 0.0088 MDMin: 30 12:38:00 -1948.719443 0.0097 MDMin: 31 12:38:00 -1948.719724 0.0146 MDMin: 32 12:38:01 -1948.719904 0.0198 MDMin: 33 12:38:02 -1948.719970 0.0074 MDMin: 34 12:38:02 -1948.720103 0.0068 MDMin: 35 12:38:03 -1948.720284 0.0069 MDMin: 36 12:38:03 -1948.720497 0.0083 MDMin: 37 12:38:04 -1948.720656 0.0228 MDMin: 38 12:38:05 -1948.720687 0.0064 MDMin: 39 12:38:05 -1948.720779 0.0062 MDMin: 40 12:38:06 -1948.720865 0.0087 MDMin: 41 12:38:07 -1948.720925 0.0066 MDMin: 42 12:38:07 -1948.720966 0.0053 MDMin: 43 12:38:08 -1948.721020 0.0045 MDMin: 44 12:38:08 -1948.721099 0.0059 MDMin: 45 12:38:08 -1948.721159 0.0065 MDMin: 46 12:38:09 -1948.721195 0.0050 MDMin: 47 12:38:10 -1948.721228 0.0037 MDMin: 48 12:38:10 -1948.721268 0.0041 MDMin: 49 12:38:11 -1948.721317 0.0046 MDMin: 50 12:38:11 -1948.721349 0.0059 MDMin: 51 12:38:12 -1948.721374 0.0031 MDMin: 52 12:38:12 -1948.721401 0.0033 MDMin: 53 12:38:12 -1948.721432 0.0029 MDMin: 54 12:38:13 -1948.721457 0.0048 MDMin: 55 12:38:14 -1948.721470 0.0039 MDMin: 56 12:38:14 -1948.721484 0.0027 MDMin: 57 12:38:15 -1948.721503 0.0023 MDMin: 58 12:38:16 -1948.721534 0.0026 MDMin: 59 12:38:16 -1948.721561 0.0040 MDMin: 60 12:38:17 -1948.721576 0.0032 MDMin: 61 12:38:17 -1948.721585 0.0019 MDMin: 62 12:38:18 -1948.721598 0.0022 MDMin: 63 12:38:18 -1948.721618 0.0017 MDMin: 64 12:38:19 -1948.721635 0.0027 MDMin: 65 12:38:19 -1948.721652 0.0039 MDMin: 66 12:38:20 -1948.721655 0.0015 MDMin: 67 12:38:21 -1948.721661 0.0020 MDMin: 68 12:38:21 -1948.721670 0.0026 MDMin: 69 12:38:22 -1948.721683 0.0020 MDMin: 70 12:38:22 -1948.721690 0.0016 MDMin: 71 12:38:23 -1948.721696 0.0013 MDMin: 72 12:38:23 -1948.721700 0.0011 MDMin: 73 12:38:24 -1948.721707 0.0014 MDMin: 74 12:38:24 -1948.721714 0.0017 MDMin: 75 12:38:25 -1948.721718 0.0011 MDMin: 76 12:38:25 -1948.721722 0.0010 MDMin: 77 12:38:26 -1948.721727 0.0010 Optimization terminated successfully. Current function value: 1948.716190 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5533314859139864 Migration Energy: 0.8183017953849685 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:38:30 -3371.020209 2.3555 MDMin: 1 12:38:30 -3371.398971 1.5624 MDMin: 2 12:38:31 -3371.781417 0.3165 MDMin: 3 12:38:32 -3371.873599 0.2808 MDMin: 4 12:38:32 -3371.900169 0.1650 MDMin: 5 12:38:33 -3371.916045 0.0763 MDMin: 6 12:38:33 -3371.925550 0.0567 MDMin: 7 12:38:34 -3371.934333 0.0521 MDMin: 8 12:38:35 -3371.938485 0.1214 MDMin: 9 12:38:35 -3371.941971 0.0422 MDMin: 10 12:38:36 -3371.943408 0.0315 MDMin: 11 12:38:37 -3371.945208 0.0420 MDMin: 12 12:38:37 -3371.946934 0.0709 MDMin: 13 12:38:38 -3371.947775 0.0552 MDMin: 14 12:38:39 -3371.948268 0.0186 MDMin: 15 12:38:39 -3371.949049 0.0177 MDMin: 16 12:38:40 -3371.950095 0.0306 MDMin: 17 12:38:40 -3371.951055 0.0524 MDMin: 18 12:38:41 -3371.951441 0.0246 MDMin: 19 12:38:42 -3371.951826 0.0145 MDMin: 20 12:38:42 -3371.952377 0.0142 MDMin: 21 12:38:43 -3371.953072 0.0269 MDMin: 22 12:38:44 -3371.953610 0.0384 MDMin: 23 12:38:45 -3371.953825 0.0117 MDMin: 24 12:38:46 -3371.954158 0.0118 MDMin: 25 12:38:46 -3371.954590 0.0125 MDMin: 26 12:38:46 -3371.955051 0.0209 MDMin: 27 12:38:47 -3371.955358 0.0254 MDMin: 28 12:38:47 -3371.955482 0.0090 MDMin: 29 12:38:48 -3371.955705 0.0088 MDMin: 30 12:38:48 -3371.956041 0.0081 MDMin: 31 12:38:49 -3371.956448 0.0101 MDMin: 32 12:38:49 -3371.956821 0.0308 MDMin: 33 12:38:50 -3371.956910 0.0081 MDMin: 34 12:38:50 -3371.957004 0.0065 MDMin: 35 12:38:51 -3371.957156 0.0067 MDMin: 36 12:38:52 -3371.957361 0.0065 MDMin: 37 12:38:52 -3371.957565 0.0132 MDMin: 38 12:38:52 -3371.957660 0.0110 MDMin: 39 12:38:53 -3371.957700 0.0053 MDMin: 40 12:38:54 -3371.957792 0.0055 MDMin: 41 12:38:54 -3371.957913 0.0050 MDMin: 42 12:38:55 -3371.958057 0.0089 MDMin: 43 12:38:56 -3371.958131 0.0092 MDMin: 44 12:38:56 -3371.958167 0.0044 MDMin: 45 12:38:56 -3371.958239 0.0045 MDMin: 46 12:38:57 -3371.958332 0.0040 MDMin: 47 12:38:57 -3371.958447 0.0062 MDMin: 48 12:38:58 -3371.958525 0.0111 MDMin: 49 12:38:59 -3371.958544 0.0036 MDMin: 50 12:38:59 -3371.958593 0.0041 MDMin: 51 12:39:00 -3371.958644 0.0043 MDMin: 52 12:39:00 -3371.958690 0.0051 MDMin: 53 12:39:01 -3371.958718 0.0032 MDMin: 54 12:39:01 -3371.958748 0.0034 MDMin: 55 12:39:02 -3371.958789 0.0030 MDMin: 56 12:39:02 -3371.958835 0.0037 MDMin: 57 12:39:03 -3371.958868 0.0034 MDMin: 58 12:39:04 -3371.958893 0.0030 MDMin: 59 12:39:04 -3371.958919 0.0026 MDMin: 60 12:39:04 -3371.958962 0.0030 MDMin: 61 12:39:05 -3371.958993 0.0034 MDMin: 62 12:39:05 -3371.959016 0.0028 MDMin: 63 12:39:06 -3371.959031 0.0023 MDMin: 64 12:39:06 -3371.959048 0.0024 MDMin: 65 12:39:06 -3371.959076 0.0027 MDMin: 66 12:39:07 -3371.959096 0.0032 MDMin: 67 12:39:07 -3371.959111 0.0020 MDMin: 68 12:39:08 -3371.959126 0.0021 MDMin: 69 12:39:08 -3371.959148 0.0022 MDMin: 70 12:39:09 -3371.959171 0.0027 MDMin: 71 12:39:09 -3371.959189 0.0023 MDMin: 72 12:39:09 -3371.959199 0.0018 MDMin: 73 12:39:09 -3371.959210 0.0016 MDMin: 74 12:39:10 -3371.959228 0.0022 MDMin: 75 12:39:10 -3371.959241 0.0032 MDMin: 76 12:39:10 -3371.959255 0.0031 MDMin: 77 12:39:10 -3371.959265 0.0016 MDMin: 78 12:39:10 -3371.959274 0.0016 MDMin: 79 12:39:10 -3371.959280 0.0025 MDMin: 80 12:39:11 -3371.959293 0.0032 MDMin: 81 12:39:11 -3371.959300 0.0019 MDMin: 82 12:39:11 -3371.959312 0.0013 MDMin: 83 12:39:11 -3371.959321 0.0016 MDMin: 84 12:39:11 -3371.959330 0.0022 MDMin: 85 12:39:12 -3371.959340 0.0025 MDMin: 86 12:39:12 -3371.959344 0.0012 MDMin: 87 12:39:12 -3371.959347 0.0012 MDMin: 88 12:39:12 -3371.959358 0.0011 MDMin: 89 12:39:12 -3371.959369 0.0020 MDMin: 90 12:39:13 -3371.959373 0.0014 MDMin: 91 12:39:13 -3371.959377 0.0010 MDMin: 92 12:39:13 -3371.959382 0.0010 Optimization terminated successfully. Current function value: 3371.953818 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5541810086824626 Migration Energy: 0.8182374242405785 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.818229780335173, 1.5540783533241438] [5, 0.8183017953849685, 1.5533314859139864] [6, 0.8182374242405785, 1.5541810086824626] [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: [0.818229780335173, 0.8183017953849685] Fitting Results: (array([ 0.81837735, -0.0094446 ]), 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: [0.8183017953849685, 0.8182374242405785] Fitting Results: (array([0.818149 , 0.01909913]), 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: [0.818229780335173, 0.8183017953849685, 0.8182374242405785] Fitting Results: (array([ 0.81827692, -0.00218599]), array([2.82613892e-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: [1.5540783533241438, 1.5533314859139864] Fitting Results: (array([1.55254789, 0.09794982]), 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: [1.5533314859139864, 1.5541810086824626] Fitting Results: (array([ 1.55534794, -0.25205621]), 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: [1.5540783533241438, 1.5533314859139864, 1.5541810086824626] Fitting Results: (array([1.55377938, 0.00894401]), array([4.2493567e-07]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.8181490023389442, 0.00012791905365672207] Vacancy Formation Energy: [1.555347935562238, 0.0015685561829406058] 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" 0.8181490023389442 "source-unit" "eV" "source-std-uncert-value" 0.00012791905365672207 } "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" 3.890355831384662 "source-unit" "angstrom" } "host-b" { "source-value" 3.890355831384662 "source-unit" "angstrom" } "host-c" { "source-value" 3.890355831384662 "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" [ "Pd" ] } } { "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" 1.555347935562238 "source-unit" "eV" "source-std-uncert-value" 0.0015685561829406058 } "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" 3.890355831384662 "source-unit" "angstrom" } "host-b" { "source-value" 3.890355831384662 "source-unit" "angstrom" } "host-c" { "source-value" 3.890355831384662 "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" [ "Pd" ] } "reservoir-cohesive-potential-energy" { "source-value" -15.639982553934054 "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" 3.890355831384662 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.890355831384662 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.890355831384662 "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" [ "Pd" ] } } ]