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 EAM_Dynamo_OBrienBarrPrice_2018_PtAu__MO_946831081299_000 fcc [3.975674146413804] 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 12:11:47 -1400.454390 2.3381 MDMin: 1 12:11:47 -1400.821733 1.5125 MDMin: 2 12:11:47 -1401.168061 0.2902 MDMin: 3 12:11:48 -1401.243387 0.2538 MDMin: 4 12:11:49 -1401.264028 0.1895 MDMin: 5 12:11:49 -1401.280106 0.0628 MDMin: 6 12:11:50 -1401.287290 0.0611 MDMin: 7 12:11:50 -1401.294075 0.0570 MDMin: 8 12:11:51 -1401.298640 0.1286 MDMin: 9 12:11:51 -1401.300008 0.0614 MDMin: 10 12:11:52 -1401.301455 0.0444 MDMin: 11 12:11:53 -1401.303022 0.0632 MDMin: 12 12:11:53 -1401.304305 0.0908 MDMin: 13 12:11:54 -1401.305019 0.0536 MDMin: 14 12:11:55 -1401.305678 0.0309 MDMin: 15 12:11:56 -1401.306475 0.0353 MDMin: 16 12:11:57 -1401.307321 0.0413 MDMin: 17 12:11:57 -1401.307982 0.0453 MDMin: 18 12:11:58 -1401.308409 0.0228 MDMin: 19 12:11:58 -1401.308878 0.0206 MDMin: 20 12:11:58 -1401.309438 0.0224 MDMin: 21 12:11:59 -1401.309992 0.0337 MDMin: 22 12:12:00 -1401.310369 0.0310 MDMin: 23 12:12:00 -1401.310608 0.0157 MDMin: 24 12:12:01 -1401.310907 0.0104 MDMin: 25 12:12:01 -1401.311268 0.0164 MDMin: 26 12:12:02 -1401.311607 0.0336 MDMin: 27 12:12:02 -1401.311784 0.0274 MDMin: 28 12:12:03 -1401.311898 0.0087 MDMin: 29 12:12:04 -1401.312068 0.0088 MDMin: 30 12:12:04 -1401.312286 0.0129 MDMin: 31 12:12:05 -1401.312500 0.0247 MDMin: 32 12:12:05 -1401.312604 0.0186 MDMin: 33 12:12:07 -1401.312660 0.0060 MDMin: 34 12:12:07 -1401.312760 0.0058 MDMin: 35 12:12:08 -1401.312898 0.0052 MDMin: 36 12:12:09 -1401.313061 0.0049 MDMin: 37 12:12:10 -1401.313232 0.0058 MDMin: 38 12:12:11 -1401.313355 0.0175 MDMin: 39 12:12:11 -1401.313365 0.0103 MDMin: 40 12:12:12 -1401.313397 0.0064 MDMin: 41 12:12:13 -1401.313413 0.0032 MDMin: 42 12:12:14 -1401.313445 0.0032 MDMin: 43 12:12:15 -1401.313489 0.0028 MDMin: 44 12:12:16 -1401.313539 0.0041 MDMin: 45 12:12:17 -1401.313579 0.0112 MDMin: 46 12:12:18 -1401.313590 0.0027 MDMin: 47 12:12:19 -1401.313609 0.0023 MDMin: 48 12:12:19 -1401.313634 0.0029 MDMin: 49 12:12:20 -1401.313660 0.0062 MDMin: 50 12:12:21 -1401.313675 0.0066 MDMin: 51 12:12:21 -1401.313679 0.0023 MDMin: 52 12:12:22 -1401.313691 0.0018 MDMin: 53 12:12:23 -1401.313706 0.0024 MDMin: 54 12:12:24 -1401.313721 0.0045 MDMin: 55 12:12:24 -1401.313730 0.0039 MDMin: 56 12:12:25 -1401.313734 0.0016 MDMin: 57 12:12:25 -1401.313742 0.0015 MDMin: 58 12:12:26 -1401.313753 0.0015 MDMin: 59 12:12:27 -1401.313767 0.0014 MDMin: 60 12:12:28 -1401.313783 0.0014 MDMin: 61 12:12:29 -1401.313798 0.0046 MDMin: 62 12:12:29 -1401.313800 0.0013 MDMin: 63 12:12:30 -1401.313804 0.0010 MDMin: 64 12:12:31 -1401.313808 0.0012 MDMin: 65 12:12:33 -1401.313815 0.0016 MDMin: 66 12:12:34 -1401.313820 0.0030 MDMin: 67 12:12:35 -1401.313822 0.0009 Optimization terminated successfully. Current function value: 1401.310363 Iterations: 15 Function evaluations: 30 Formation Energy: 1.8919046925855127 Migration Energy: 0.8393871343646424 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:12:36 -2743.924365 2.3518 MDMin: 1 12:12:36 -2744.295622 1.5181 MDMin: 2 12:12:37 -2744.643718 0.2895 MDMin: 3 12:12:38 -2744.719059 0.2578 MDMin: 4 12:12:39 -2744.740127 0.1898 MDMin: 5 12:12:40 -2744.756244 0.0653 MDMin: 6 12:12:41 -2744.763326 0.0624 MDMin: 7 12:12:42 -2744.769775 0.0604 MDMin: 8 12:12:42 -2744.773737 0.1339 MDMin: 9 12:12:43 -2744.774895 0.0437 MDMin: 10 12:12:44 -2744.776375 0.0461 MDMin: 11 12:12:45 -2744.777874 0.0664 MDMin: 12 12:12:46 -2744.778995 0.0847 MDMin: 13 12:12:46 -2744.779573 0.0448 MDMin: 14 12:12:47 -2744.780205 0.0272 MDMin: 15 12:12:48 -2744.780980 0.0315 MDMin: 16 12:12:49 -2744.781780 0.0382 MDMin: 17 12:12:49 -2744.782376 0.0411 MDMin: 18 12:12:50 -2744.782778 0.0202 MDMin: 19 12:12:52 -2744.783253 0.0198 MDMin: 20 12:12:53 -2744.783830 0.0218 MDMin: 21 12:12:54 -2744.784409 0.0342 MDMin: 22 12:12:55 -2744.784803 0.0305 MDMin: 23 12:12:56 -2744.785055 0.0151 MDMin: 24 12:12:58 -2744.785376 0.0137 MDMin: 25 12:12:58 -2744.785770 0.0214 MDMin: 26 12:13:00 -2744.786144 0.0411 MDMin: 27 12:13:00 -2744.786346 0.0285 MDMin: 28 12:13:01 -2744.786493 0.0095 MDMin: 29 12:13:02 -2744.786707 0.0094 MDMin: 30 12:13:03 -2744.786984 0.0143 MDMin: 31 12:13:05 -2744.787262 0.0264 MDMin: 32 12:13:06 -2744.787413 0.0228 MDMin: 33 12:13:07 -2744.787501 0.0062 MDMin: 34 12:13:08 -2744.787647 0.0062 MDMin: 35 12:13:09 -2744.787849 0.0056 MDMin: 36 12:13:10 -2744.788088 0.0119 MDMin: 37 12:13:12 -2744.788296 0.0278 MDMin: 38 12:13:12 -2744.788352 0.0053 MDMin: 39 12:13:13 -2744.788433 0.0046 MDMin: 40 12:13:15 -2744.788549 0.0050 MDMin: 41 12:13:15 -2744.788687 0.0080 MDMin: 42 12:13:16 -2744.788811 0.0195 MDMin: 43 12:13:18 -2744.788854 0.0052 MDMin: 44 12:13:20 -2744.788900 0.0040 MDMin: 45 12:13:21 -2744.788966 0.0035 MDMin: 46 12:13:22 -2744.789049 0.0064 MDMin: 47 12:13:23 -2744.789128 0.0118 MDMin: 48 12:13:23 -2744.789165 0.0085 MDMin: 49 12:13:24 -2744.789189 0.0030 MDMin: 50 12:13:25 -2744.789229 0.0031 MDMin: 51 12:13:26 -2744.789284 0.0027 MDMin: 52 12:13:26 -2744.789348 0.0049 MDMin: 53 12:13:28 -2744.789407 0.0118 MDMin: 54 12:13:29 -2744.789424 0.0034 MDMin: 55 12:13:30 -2744.789442 0.0023 MDMin: 56 12:13:30 -2744.789470 0.0024 MDMin: 57 12:13:32 -2744.789505 0.0027 MDMin: 58 12:13:33 -2744.789540 0.0071 MDMin: 59 12:13:34 -2744.789559 0.0059 MDMin: 60 12:13:35 -2744.789566 0.0019 MDMin: 61 12:13:36 -2744.789582 0.0019 MDMin: 62 12:13:36 -2744.789604 0.0019 MDMin: 63 12:13:37 -2744.789631 0.0035 MDMin: 64 12:13:38 -2744.789653 0.0069 MDMin: 65 12:13:39 -2744.789659 0.0015 MDMin: 66 12:13:40 -2744.789670 0.0015 MDMin: 67 12:13:41 -2744.789685 0.0014 MDMin: 68 12:13:42 -2744.789704 0.0017 MDMin: 69 12:13:43 -2744.789723 0.0050 MDMin: 70 12:13:44 -2744.789730 0.0034 MDMin: 71 12:13:44 -2744.789733 0.0015 MDMin: 72 12:13:45 -2744.789739 0.0012 MDMin: 73 12:13:45 -2744.789748 0.0014 MDMin: 74 12:13:47 -2744.789758 0.0023 MDMin: 75 12:13:48 -2744.789767 0.0031 MDMin: 76 12:13:49 -2744.789770 0.0010 MDMin: 77 12:13:49 -2744.789776 0.0012 MDMin: 78 12:13:50 -2744.789783 0.0010 Optimization terminated successfully. Current function value: 2744.786284 Iterations: 15 Function evaluations: 30 Formation Energy: 1.88951863226157 Migration Energy: 0.8410045251457632 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:13:53 -4748.123971 2.3553 MDMin: 1 12:13:54 -4748.496220 1.5193 MDMin: 2 12:13:54 -4748.844692 0.2891 MDMin: 3 12:13:55 -4748.920031 0.2591 MDMin: 4 12:13:56 -4748.941230 0.1901 MDMin: 5 12:13:57 -4748.957407 0.0660 MDMin: 6 12:13:57 -4748.964524 0.0628 MDMin: 7 12:13:58 -4748.970971 0.0611 MDMin: 8 12:14:00 -4748.974853 0.1358 MDMin: 9 12:14:00 -4748.975988 0.0410 MDMin: 10 12:14:01 -4748.977446 0.0461 MDMin: 11 12:14:03 -4748.978879 0.0639 MDMin: 12 12:14:04 -4748.979928 0.0782 MDMin: 13 12:14:05 -4748.980472 0.0432 MDMin: 14 12:14:06 -4748.981062 0.0267 MDMin: 15 12:14:07 -4748.981777 0.0293 MDMin: 16 12:14:07 -4748.982508 0.0370 MDMin: 17 12:14:09 -4748.983048 0.0389 MDMin: 18 12:14:09 -4748.983414 0.0192 MDMin: 19 12:14:09 -4748.983845 0.0190 MDMin: 20 12:14:10 -4748.984367 0.0201 MDMin: 21 12:14:11 -4748.984890 0.0320 MDMin: 22 12:14:12 -4748.985247 0.0267 MDMin: 23 12:14:14 -4748.985477 0.0136 MDMin: 24 12:14:15 -4748.985768 0.0146 MDMin: 25 12:14:16 -4748.986123 0.0221 MDMin: 26 12:14:17 -4748.986458 0.0394 MDMin: 27 12:14:18 -4748.986645 0.0252 MDMin: 28 12:14:19 -4748.986791 0.0097 MDMin: 29 12:14:20 -4748.986998 0.0094 MDMin: 30 12:14:21 -4748.987260 0.0149 MDMin: 31 12:14:22 -4748.987520 0.0255 MDMin: 32 12:14:23 -4748.987666 0.0200 MDMin: 33 12:14:24 -4748.987766 0.0062 MDMin: 34 12:14:26 -4748.987918 0.0065 MDMin: 35 12:14:27 -4748.988121 0.0081 MDMin: 36 12:14:28 -4748.988344 0.0184 MDMin: 37 12:14:28 -4748.988490 0.0226 MDMin: 38 12:14:29 -4748.988545 0.0046 MDMin: 39 12:14:30 -4748.988655 0.0046 MDMin: 40 12:14:31 -4748.988808 0.0042 MDMin: 41 12:14:32 -4748.988995 0.0085 MDMin: 42 12:14:32 -4748.989178 0.0225 MDMin: 43 12:14:33 -4748.989243 0.0136 MDMin: 44 12:14:34 -4748.989276 0.0039 MDMin: 45 12:14:35 -4748.989345 0.0034 MDMin: 46 12:14:36 -4748.989443 0.0041 MDMin: 47 12:14:37 -4748.989562 0.0077 MDMin: 48 12:14:37 -4748.989669 0.0193 MDMin: 49 12:14:39 -4748.989706 0.0046 MDMin: 50 12:14:40 -4748.989747 0.0032 MDMin: 51 12:14:40 -4748.989808 0.0031 MDMin: 52 12:14:41 -4748.989884 0.0060 MDMin: 53 12:14:42 -4748.989959 0.0113 MDMin: 54 12:14:43 -4748.989996 0.0081 MDMin: 55 12:14:44 -4748.990020 0.0025 MDMin: 56 12:14:45 -4748.990060 0.0026 MDMin: 57 12:14:46 -4748.990115 0.0023 MDMin: 58 12:14:47 -4748.990181 0.0052 MDMin: 59 12:14:47 -4748.990240 0.0115 MDMin: 60 12:14:48 -4748.990258 0.0026 MDMin: 61 12:14:49 -4748.990282 0.0020 MDMin: 62 12:14:50 -4748.990317 0.0023 MDMin: 63 12:14:51 -4748.990360 0.0034 MDMin: 64 12:14:52 -4748.990400 0.0081 MDMin: 65 12:14:53 -4748.990417 0.0035 MDMin: 66 12:14:54 -4748.990432 0.0019 MDMin: 67 12:14:55 -4748.990454 0.0017 MDMin: 68 12:14:55 -4748.990484 0.0022 MDMin: 69 12:14:56 -4748.990517 0.0041 MDMin: 70 12:14:56 -4748.990541 0.0070 MDMin: 71 12:14:57 -4748.990548 0.0016 MDMin: 72 12:14:58 -4748.990564 0.0015 MDMin: 73 12:14:59 -4748.990586 0.0016 MDMin: 74 12:15:00 -4748.990613 0.0028 MDMin: 75 12:15:01 -4748.990634 0.0064 MDMin: 76 12:15:01 -4748.990641 0.0013 MDMin: 77 12:15:01 -4748.990653 0.0013 MDMin: 78 12:15:02 -4748.990670 0.0013 MDMin: 79 12:15:02 -4748.990691 0.0013 MDMin: 80 12:15:02 -4748.990714 0.0030 MDMin: 81 12:15:03 -4748.990728 0.0058 MDMin: 82 12:15:04 -4748.990730 0.0033 MDMin: 83 12:15:04 -4748.990737 0.0016 MDMin: 84 12:15:05 -4748.990743 0.0011 MDMin: 85 12:15:06 -4748.990752 0.0012 MDMin: 86 12:15:06 -4748.990764 0.0017 MDMin: 87 12:15:07 -4748.990774 0.0025 MDMin: 88 12:15:08 -4748.990780 0.0017 MDMin: 89 12:15:09 -4748.990785 0.0011 MDMin: 90 12:15:09 -4748.990792 0.0009 Optimization terminated successfully. Current function value: 4748.987256 Iterations: 15 Function evaluations: 30 Formation Energy: 1.8884819768236412 Migration Energy: 0.8417062587441251 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.8393871343646424, 1.8919046925855127] [5, 0.8410045251457632, 1.88951863226157] [6, 0.8417062587441251, 1.8884819768236412] [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: [0.8393871343646424, 0.8410045251457632] Fitting Results: (array([ 0.84270146, -0.21211682]), 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: [0.8410045251457632, 0.8417062587441251] Fitting Results: (array([ 0.84267018, -0.20820667]), 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: [0.8393871343646424, 0.8410045251457632, 0.8417062587441251] Fitting Results: (array([ 0.8426877 , -0.21112248]), array([5.30346065e-11]), 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: [1.8919046925855127, 1.88951863226157] Fitting Results: (array([1.88701522, 0.31292594]), 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: [1.88951863226157, 1.8884819768236412] Fitting Results: (array([1.887058 , 0.30757909]), 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: [1.8919046925855127, 1.88951863226157, 1.8884819768236412] Fitting Results: (array([1.88703404, 0.31156625]), array([9.91675215e-11]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.8426701785220948, 1.7523391350304784e-05] Vacancy Formation Energy: [1.8870579995737387, 2.3962008296685156e-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" 0.8426701785220948 "source-unit" "eV" "source-std-uncert-value" 1.7523391350304784e-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" 3.975674146413804 "source-unit" "angstrom" } "host-b" { "source-value" 3.975674146413804 "source-unit" "angstrom" } "host-c" { "source-value" 3.975674146413804 "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" 1.8870579995737387 "source-unit" "eV" "source-std-uncert-value" 2.3962008296685156e-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" 3.975674146413804 "source-unit" "angstrom" } "host-b" { "source-value" 3.975674146413804 "source-unit" "angstrom" } "host-c" { "source-value" 3.975674146413804 "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" -22.02418282486258 "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" 3.975674146413804 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.975674146413804 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.975674146413804 "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" ] } } ]