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: Pt EMT_Asap_Standard_Jacobsen_Stoltze_Norskov_AlAgAuCuNiPdPt__MO_118428466217_002 fcc [3.92183727026] 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 23:01:27 -1488.665377 3.4037 MDMin: 1 23:01:28 -1489.347704 1.6294 MDMin: 2 23:01:28 -1489.618094 0.6715 MDMin: 3 23:01:28 -1489.681516 0.3346 MDMin: 4 23:01:28 -1489.726408 0.2653 MDMin: 5 23:01:28 -1489.744789 0.0954 MDMin: 6 23:01:29 -1489.757000 0.1265 MDMin: 7 23:01:29 -1489.762761 0.1681 MDMin: 8 23:01:29 -1489.768601 0.1197 MDMin: 9 23:01:29 -1489.771867 0.0363 MDMin: 10 23:01:29 -1489.774395 0.0384 MDMin: 11 23:01:30 -1489.777234 0.0508 MDMin: 12 23:01:30 -1489.779359 0.1342 MDMin: 13 23:01:30 -1489.779968 0.0422 MDMin: 14 23:01:30 -1489.780858 0.0430 MDMin: 15 23:01:30 -1489.781833 0.0682 MDMin: 16 23:01:31 -1489.782603 0.0856 MDMin: 17 23:01:31 -1489.783020 0.0500 MDMin: 18 23:01:31 -1489.783437 0.0363 MDMin: 19 23:01:31 -1489.783925 0.0382 MDMin: 20 23:01:31 -1489.784384 0.0492 MDMin: 21 23:01:32 -1489.784683 0.0369 MDMin: 22 23:01:32 -1489.784912 0.0209 MDMin: 23 23:01:32 -1489.785187 0.0229 MDMin: 24 23:01:32 -1489.785482 0.0360 MDMin: 25 23:01:32 -1489.785695 0.0433 MDMin: 26 23:01:33 -1489.785816 0.0163 MDMin: 27 23:01:33 -1489.785971 0.0156 MDMin: 28 23:01:33 -1489.786161 0.0226 MDMin: 29 23:01:33 -1489.786327 0.0374 MDMin: 30 23:01:33 -1489.786406 0.0168 MDMin: 31 23:01:34 -1489.786483 0.0095 MDMin: 32 23:01:34 -1489.786586 0.0119 MDMin: 33 23:01:34 -1489.786700 0.0218 MDMin: 34 23:01:34 -1489.786774 0.0263 MDMin: 35 23:01:35 -1489.786806 0.0050 MDMin: 36 23:01:35 -1489.786862 0.0044 MDMin: 37 23:01:35 -1489.786938 0.0054 MDMin: 38 23:01:35 -1489.787020 0.0158 MDMin: 39 23:01:35 -1489.787067 0.0318 MDMin: 40 23:01:36 -1489.787074 0.0155 MDMin: 41 23:01:36 -1489.787098 0.0122 MDMin: 42 23:01:36 -1489.787111 0.0031 MDMin: 43 23:01:36 -1489.787134 0.0027 MDMin: 44 23:01:37 -1489.787164 0.0044 MDMin: 45 23:01:37 -1489.787196 0.0123 MDMin: 46 23:01:37 -1489.787209 0.0117 MDMin: 47 23:01:38 -1489.787213 0.0047 MDMin: 48 23:01:38 -1489.787224 0.0038 MDMin: 49 23:01:38 -1489.787237 0.0047 MDMin: 50 23:01:38 -1489.787249 0.0065 MDMin: 51 23:01:39 -1489.787257 0.0047 MDMin: 52 23:01:39 -1489.787263 0.0026 MDMin: 53 23:01:39 -1489.787271 0.0026 MDMin: 54 23:01:39 -1489.787281 0.0042 MDMin: 55 23:01:39 -1489.787289 0.0053 MDMin: 56 23:01:40 -1489.787293 0.0019 MDMin: 57 23:01:40 -1489.787298 0.0014 MDMin: 58 23:01:40 -1489.787305 0.0023 MDMin: 59 23:01:40 -1489.787313 0.0041 MDMin: 60 23:01:41 -1489.787317 0.0029 MDMin: 61 23:01:41 -1489.787320 0.0008 Optimization terminated successfully. Current function value: 1489.782593 Iterations: 15 Function evaluations: 30 Formation Energy: 1.02028656714 Migration Energy: 0.981229386574 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 23:01:46 -2916.090973 3.4176 MDMin: 1 23:01:46 -2916.778155 1.6315 MDMin: 2 23:01:47 -2917.048430 0.6780 MDMin: 3 23:01:47 -2917.112671 0.3375 MDMin: 4 23:01:47 -2917.157930 0.2681 MDMin: 5 23:01:48 -2917.176622 0.0956 MDMin: 6 23:01:48 -2917.189167 0.1248 MDMin: 7 23:01:48 -2917.195011 0.1684 MDMin: 8 23:01:49 -2917.200648 0.1226 MDMin: 9 23:01:49 -2917.203750 0.0341 MDMin: 10 23:01:49 -2917.206079 0.0340 MDMin: 11 23:01:50 -2917.208729 0.0483 MDMin: 12 23:01:50 -2917.210830 0.1298 MDMin: 13 23:01:50 -2917.211480 0.0437 MDMin: 14 23:01:51 -2917.212205 0.0384 MDMin: 15 23:01:51 -2917.213081 0.0559 MDMin: 16 23:01:51 -2917.213925 0.0820 MDMin: 17 23:01:52 -2917.214452 0.0728 MDMin: 18 23:01:52 -2917.214815 0.0347 MDMin: 19 23:01:52 -2917.215285 0.0294 MDMin: 20 23:01:53 -2917.215834 0.0427 MDMin: 21 23:01:53 -2917.216291 0.0533 MDMin: 22 23:01:53 -2917.216549 0.0258 MDMin: 23 23:01:54 -2917.216828 0.0207 MDMin: 24 23:01:54 -2917.217177 0.0290 MDMin: 25 23:01:54 -2917.217519 0.0482 MDMin: 26 23:01:55 -2917.217731 0.0387 MDMin: 27 23:01:55 -2917.217889 0.0174 MDMin: 28 23:01:55 -2917.218106 0.0170 MDMin: 29 23:01:56 -2917.218367 0.0296 MDMin: 30 23:01:56 -2917.218585 0.0441 MDMin: 31 23:01:57 -2917.218692 0.0161 MDMin: 32 23:01:57 -2917.218820 0.0118 MDMin: 33 23:01:57 -2917.218990 0.0169 MDMin: 34 23:01:58 -2917.219168 0.0309 MDMin: 35 23:01:58 -2917.219276 0.0305 MDMin: 36 23:01:58 -2917.219338 0.0061 MDMin: 37 23:01:59 -2917.219437 0.0062 MDMin: 38 23:01:59 -2917.219570 0.0116 MDMin: 39 23:02:00 -2917.219709 0.0297 MDMin: 40 23:02:00 -2917.219777 0.0281 MDMin: 41 23:02:00 -2917.219803 0.0062 MDMin: 42 23:02:00 -2917.219863 0.0060 MDMin: 43 23:02:01 -2917.219943 0.0111 MDMin: 44 23:02:01 -2917.220021 0.0241 MDMin: 45 23:02:02 -2917.220057 0.0151 MDMin: 46 23:02:02 -2917.220081 0.0036 MDMin: 47 23:02:02 -2917.220121 0.0032 MDMin: 48 23:02:03 -2917.220177 0.0051 MDMin: 49 23:02:03 -2917.220239 0.0149 MDMin: 50 23:02:03 -2917.220274 0.0249 MDMin: 51 23:02:04 -2917.220282 0.0103 MDMin: 52 23:02:04 -2917.220304 0.0088 MDMin: 53 23:02:04 -2917.220324 0.0069 MDMin: 54 23:02:05 -2917.220345 0.0070 MDMin: 55 23:02:05 -2917.220366 0.0082 MDMin: 56 23:02:05 -2917.220384 0.0083 MDMin: 57 23:02:06 -2917.220398 0.0062 MDMin: 58 23:02:06 -2917.220413 0.0053 MDMin: 59 23:02:06 -2917.220428 0.0060 MDMin: 60 23:02:07 -2917.220443 0.0072 MDMin: 61 23:02:07 -2917.220455 0.0061 MDMin: 62 23:02:07 -2917.220465 0.0043 MDMin: 63 23:02:08 -2917.220476 0.0042 MDMin: 64 23:02:08 -2917.220487 0.0054 MDMin: 65 23:02:09 -2917.220498 0.0061 MDMin: 66 23:02:09 -2917.220505 0.0040 MDMin: 67 23:02:10 -2917.220513 0.0031 MDMin: 68 23:02:10 -2917.220522 0.0037 MDMin: 69 23:02:10 -2917.220530 0.0050 MDMin: 70 23:02:11 -2917.220537 0.0045 MDMin: 71 23:02:11 -2917.220542 0.0025 MDMin: 72 23:02:11 -2917.220549 0.0024 MDMin: 73 23:02:12 -2917.220556 0.0034 MDMin: 74 23:02:12 -2917.220563 0.0045 MDMin: 75 23:02:12 -2917.220567 0.0028 MDMin: 76 23:02:13 -2917.220571 0.0017 MDMin: 77 23:02:13 -2917.220577 0.0020 MDMin: 78 23:02:13 -2917.220583 0.0032 MDMin: 79 23:02:14 -2917.220587 0.0037 MDMin: 80 23:02:14 -2917.220590 0.0014 MDMin: 81 23:02:14 -2917.220594 0.0012 MDMin: 82 23:02:15 -2917.220599 0.0018 MDMin: 83 23:02:15 -2917.220604 0.0033 MDMin: 84 23:02:16 -2917.220608 0.0025 MDMin: 85 23:02:16 -2917.220610 0.0008 Optimization terminated successfully. Current function value: 2917.215807 Iterations: 15 Function evaluations: 30 Formation Energy: 1.01919659944 Migration Energy: 0.981743707806 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 23:02:23 -5045.536795 3.4231 MDMin: 1 23:02:23 -5046.225871 1.6322 MDMin: 2 23:02:24 -5046.496078 0.6807 MDMin: 3 23:02:25 -5046.560656 0.3387 MDMin: 4 23:02:25 -5046.605999 0.2694 MDMin: 5 23:02:26 -5046.624770 0.0957 MDMin: 6 23:02:26 -5046.637491 0.1233 MDMin: 7 23:02:27 -5046.643592 0.1671 MDMin: 8 23:02:28 -5046.649040 0.1303 MDMin: 9 23:02:28 -5046.652284 0.0342 MDMin: 10 23:02:29 -5046.654603 0.0325 MDMin: 11 23:02:30 -5046.657202 0.0474 MDMin: 12 23:02:30 -5046.659224 0.1230 MDMin: 13 23:02:31 -5046.659956 0.0467 MDMin: 14 23:02:31 -5046.660605 0.0354 MDMin: 15 23:02:32 -5046.661416 0.0491 MDMin: 16 23:02:32 -5046.662234 0.0730 MDMin: 17 23:02:33 -5046.662763 0.0789 MDMin: 18 23:02:33 -5046.663081 0.0303 MDMin: 19 23:02:34 -5046.663511 0.0239 MDMin: 20 23:02:35 -5046.664039 0.0371 MDMin: 21 23:02:35 -5046.664503 0.0542 MDMin: 22 23:02:36 -5046.664751 0.0281 MDMin: 23 23:02:36 -5046.664996 0.0200 MDMin: 24 23:02:37 -5046.665318 0.0256 MDMin: 25 23:02:38 -5046.665663 0.0448 MDMin: 26 23:02:38 -5046.665901 0.0470 MDMin: 27 23:02:39 -5046.666047 0.0158 MDMin: 28 23:02:39 -5046.666255 0.0138 MDMin: 29 23:02:40 -5046.666525 0.0245 MDMin: 30 23:02:40 -5046.666783 0.0442 MDMin: 31 23:02:41 -5046.666915 0.0267 MDMin: 32 23:02:41 -5046.667023 0.0103 MDMin: 33 23:02:42 -5046.667185 0.0115 MDMin: 34 23:02:42 -5046.667391 0.0220 MDMin: 35 23:02:43 -5046.667575 0.0427 MDMin: 36 23:02:43 -5046.667657 0.0164 MDMin: 37 23:02:44 -5046.667744 0.0088 MDMin: 38 23:02:44 -5046.667867 0.0116 MDMin: 39 23:02:45 -5046.668013 0.0227 MDMin: 40 23:02:45 -5046.668127 0.0332 MDMin: 41 23:02:46 -5046.668178 0.0069 MDMin: 42 23:02:46 -5046.668254 0.0061 MDMin: 43 23:02:47 -5046.668359 0.0104 MDMin: 44 23:02:47 -5046.668475 0.0235 MDMin: 45 23:02:48 -5046.668544 0.0288 MDMin: 46 23:02:48 -5046.668572 0.0037 MDMin: 47 23:02:49 -5046.668630 0.0034 MDMin: 48 23:02:49 -5046.668713 0.0049 MDMin: 49 23:02:50 -5046.668811 0.0146 MDMin: 50 23:02:50 -5046.668885 0.0365 MDMin: 51 23:02:51 -5046.668900 0.0084 MDMin: 52 23:02:51 -5046.668942 0.0098 MDMin: 53 23:02:52 -5046.668985 0.0136 MDMin: 54 23:02:52 -5046.669018 0.0129 MDMin: 55 23:02:53 -5046.669043 0.0075 MDMin: 56 23:02:53 -5046.669072 0.0069 MDMin: 57 23:02:54 -5046.669106 0.0095 MDMin: 58 23:02:54 -5046.669138 0.0128 MDMin: 59 23:02:55 -5046.669160 0.0093 MDMin: 60 23:02:55 -5046.669179 0.0056 MDMin: 61 23:02:56 -5046.669203 0.0060 MDMin: 62 23:02:56 -5046.669230 0.0091 MDMin: 63 23:02:57 -5046.669253 0.0115 MDMin: 64 23:02:57 -5046.669267 0.0058 MDMin: 65 23:02:58 -5046.669283 0.0043 MDMin: 66 23:02:59 -5046.669303 0.0057 MDMin: 67 23:02:59 -5046.669324 0.0092 MDMin: 68 23:03:00 -5046.669339 0.0089 MDMin: 69 23:03:00 -5046.669349 0.0035 MDMin: 70 23:03:01 -5046.669363 0.0033 MDMin: 71 23:03:02 -5046.669380 0.0053 MDMin: 72 23:03:02 -5046.669397 0.0091 MDMin: 73 23:03:03 -5046.669406 0.0064 MDMin: 74 23:03:03 -5046.669414 0.0023 MDMin: 75 23:03:04 -5046.669425 0.0025 MDMin: 76 23:03:05 -5046.669439 0.0045 MDMin: 77 23:03:05 -5046.669453 0.0086 MDMin: 78 23:03:06 -5046.669459 0.0048 MDMin: 79 23:03:07 -5046.669465 0.0017 MDMin: 80 23:03:07 -5046.669474 0.0019 MDMin: 81 23:03:08 -5046.669485 0.0037 MDMin: 82 23:03:09 -5046.669496 0.0075 MDMin: 83 23:03:09 -5046.669501 0.0042 MDMin: 84 23:03:10 -5046.669506 0.0013 MDMin: 85 23:03:11 -5046.669512 0.0014 MDMin: 86 23:03:11 -5046.669521 0.0028 MDMin: 87 23:03:12 -5046.669531 0.0065 MDMin: 88 23:03:13 -5046.669535 0.0047 MDMin: 89 23:03:13 -5046.669538 0.0008 Optimization terminated successfully. Current function value: 5046.664716 Iterations: 15 Function evaluations: 30 Formation Energy: 1.01870876318 Migration Energy: 0.982011584602 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.9812293865743413, 1.0202865671378731] [5, 0.9817437078058902, 1.0191965994399652] [6, 0.9820115846023327, 1.0187087631757095] [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: [0.9812293865743413, 0.9817437078058902] Fitting Results: (array([ 0.98228332, -0.06745196]), 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: [0.9817437078058902, 0.9820115846023327] Fitting Results: (array([ 0.98237955, -0.07947993]), 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: [0.9812293865743413, 0.9817437078058902, 0.9820115846023327] Fitting Results: (array([ 0.98232564, -0.07051065]), array([5.018297e-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: [1.0202865671378731, 1.0191965994399652] Fitting Results: (array([1.01805303, 0.14294658]), 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: [1.0191965994399652, 1.0187087631757095] Fitting Results: (array([1.01803866, 0.14474263]), 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: [1.0202865671378731, 1.0191965994399652, 1.0187087631757095] Fitting Results: (array([1.01804671, 0.14340331]), array([1.1189388e-11]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.9823795472348088, 5.580779236867563e-05] Vacancy Formation Energy: [1.0180386584171166, 1.301080595783015e-05] FIRE Uncertainty: 1.02222675196e-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" 0.9823795472348088 "source-unit" "eV" "source-std-uncert-value" 5.580779236867563e-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" 3.92183727026 "source-unit" "angstrom" } "host-b" { "source-value" 3.92183727026 "source-unit" "angstrom" } "host-c" { "source-value" 3.92183727026 "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" [ "Pt" ] } } { "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" 1.0180386584171166 "source-unit" "eV" "source-std-uncert-value" 1.301080595783015e-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" 3.92183727026 "source-unit" "angstrom" } "host-b" { "source-value" 3.92183727026 "source-unit" "angstrom" } "host-c" { "source-value" 3.92183727026 "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" [ "Pt" ] } "reservoir-cohesive-potential-energy" { "source-value" -23.40053504894465 "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" 3.92183727026 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.92183727026 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.92183727026 "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" [ "Pt" ] } } ]