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: Hf MEAM_LAMMPS_HuangLiuDuan_2021_HfNbTaTiZr__MO_893505888031_002 hcp [3.173689381033186, 5.182613057080456] Cell Size Min: 5 Cell Size Max: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Calculating Size 5 ... Step Time Energy fmax MDMin: 0 10:17:16 -1819.697097 1.5654 MDMin: 1 10:17:17 -1819.907703 1.2251 MDMin: 2 10:17:18 -1820.238385 0.4881 MDMin: 3 10:17:18 -1820.373489 0.2628 MDMin: 4 10:17:19 -1820.395743 0.2371 MDMin: 5 10:17:19 -1820.399898 0.1106 MDMin: 6 10:17:20 -1820.403316 0.1270 MDMin: 7 10:17:21 -1820.404973 0.1089 MDMin: 8 10:17:21 -1820.405934 0.0541 MDMin: 9 10:17:21 -1820.407034 0.0553 MDMin: 10 10:17:22 -1820.408030 0.0917 MDMin: 11 10:17:22 -1820.408604 0.0677 MDMin: 12 10:17:23 -1820.408989 0.0385 MDMin: 13 10:17:23 -1820.409469 0.0437 MDMin: 14 10:17:24 -1820.409956 0.0584 MDMin: 15 10:17:25 -1820.410247 0.0534 MDMin: 16 10:17:25 -1820.410424 0.0180 MDMin: 17 10:17:26 -1820.410689 0.0195 MDMin: 18 10:17:26 -1820.411012 0.0349 MDMin: 19 10:17:27 -1820.411239 0.0512 MDMin: 20 10:17:28 -1820.411318 0.0076 MDMin: 21 10:17:28 -1820.411480 0.0074 MDMin: 22 10:17:29 -1820.411707 0.0071 MDMin: 23 10:17:30 -1820.411967 0.0200 MDMin: 24 10:17:31 -1820.412134 0.0523 MDMin: 25 10:17:31 -1820.412157 0.0227 MDMin: 26 10:17:32 -1820.412239 0.0273 MDMin: 27 10:17:32 -1820.412266 0.0074 MDMin: 28 10:17:33 -1820.412339 0.0083 MDMin: 29 10:17:34 -1820.412426 0.0142 MDMin: 30 10:17:34 -1820.412491 0.0172 MDMin: 31 10:17:35 -1820.412526 0.0049 MDMin: 32 10:17:35 -1820.412577 0.0043 MDMin: 33 10:17:35 -1820.412646 0.0073 MDMin: 34 10:17:35 -1820.412713 0.0130 MDMin: 35 10:17:36 -1820.412745 0.0063 MDMin: 36 10:17:36 -1820.412774 0.0035 MDMin: 37 10:17:36 -1820.412819 0.0033 MDMin: 38 10:17:37 -1820.412875 0.0061 MDMin: 39 10:17:37 -1820.412920 0.0084 MDMin: 40 10:17:38 -1820.412939 0.0029 MDMin: 41 10:17:38 -1820.412971 0.0027 MDMin: 42 10:17:39 -1820.413017 0.0037 MDMin: 43 10:17:40 -1820.413066 0.0092 MDMin: 44 10:17:41 -1820.413089 0.0078 MDMin: 45 10:17:41 -1820.413102 0.0022 MDMin: 46 10:17:42 -1820.413129 0.0021 MDMin: 47 10:17:42 -1820.413170 0.0020 MDMin: 48 10:17:43 -1820.413223 0.0028 MDMin: 49 10:17:44 -1820.413278 0.0114 MDMin: 50 10:17:45 -1820.413291 0.0042 MDMin: 51 10:17:45 -1820.413298 0.0016 MDMin: 52 10:17:46 -1820.413317 0.0015 MDMin: 53 10:17:46 -1820.413345 0.0021 MDMin: 54 10:17:47 -1820.413376 0.0054 MDMin: 55 10:17:48 -1820.413392 0.0049 MDMin: 56 10:17:48 -1820.413399 0.0013 MDMin: 57 10:17:49 -1820.413417 0.0012 MDMin: 58 10:17:50 -1820.413441 0.0020 MDMin: 59 10:17:51 -1820.413468 0.0050 MDMin: 60 10:17:52 -1820.413480 0.0030 MDMin: 61 10:17:53 -1820.413487 0.0010 MDMin: 62 10:17:53 -1820.413502 0.0010 MDMin: 63 10:17:54 -1820.413525 0.0009 Optimization terminated successfully. Current function value: 1820.390877 Iterations: 16 Function evaluations: 32 Formation Energy: 2.1198109725346512 Migration Energy: 2.1786386290164046 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 10:17:59 -3153.407488 1.5679 MDMin: 1 10:18:00 -3153.618651 1.2267 MDMin: 2 10:18:01 -3153.949903 0.4886 MDMin: 3 10:18:01 -3154.085516 0.2642 MDMin: 4 10:18:02 -3154.108276 0.2341 MDMin: 5 10:18:03 -3154.112777 0.1148 MDMin: 6 10:18:04 -3154.116296 0.1362 MDMin: 7 10:18:05 -3154.118062 0.1089 MDMin: 8 10:18:05 -3154.119162 0.0556 MDMin: 9 10:18:06 -3154.120380 0.0565 MDMin: 10 10:18:07 -3154.121480 0.0927 MDMin: 11 10:18:07 -3154.122144 0.0682 MDMin: 12 10:18:08 -3154.122611 0.0412 MDMin: 13 10:18:09 -3154.123168 0.0471 MDMin: 14 10:18:09 -3154.123726 0.0598 MDMin: 15 10:18:10 -3154.124077 0.0538 MDMin: 16 10:18:11 -3154.124308 0.0221 MDMin: 17 10:18:13 -3154.124624 0.0229 MDMin: 18 10:18:14 -3154.124988 0.0379 MDMin: 19 10:18:15 -3154.125237 0.0443 MDMin: 20 10:18:16 -3154.125349 0.0099 MDMin: 21 10:18:16 -3154.125540 0.0103 MDMin: 22 10:18:17 -3154.125798 0.0180 MDMin: 23 10:18:18 -3154.126033 0.0431 MDMin: 24 10:18:19 -3154.126106 0.0140 MDMin: 25 10:18:20 -3154.126182 0.0071 MDMin: 26 10:18:21 -3154.126303 0.0093 MDMin: 27 10:18:22 -3154.126449 0.0201 MDMin: 28 10:18:22 -3154.126547 0.0337 MDMin: 29 10:18:24 -3154.126578 0.0050 MDMin: 30 10:18:25 -3154.126655 0.0053 MDMin: 31 10:18:26 -3154.126758 0.0115 MDMin: 32 10:18:26 -3154.126853 0.0276 MDMin: 33 10:18:27 -3154.126883 0.0067 MDMin: 34 10:18:27 -3154.126921 0.0042 MDMin: 35 10:18:28 -3154.126980 0.0071 MDMin: 36 10:18:29 -3154.127048 0.0154 MDMin: 37 10:18:29 -3154.127089 0.0183 MDMin: 38 10:18:30 -3154.127106 0.0031 MDMin: 39 10:18:31 -3154.127146 0.0030 MDMin: 40 10:18:32 -3154.127205 0.0028 MDMin: 41 10:18:33 -3154.127278 0.0077 MDMin: 42 10:18:33 -3154.127340 0.0270 MDMin: 43 10:18:34 -3154.127351 0.0046 MDMin: 44 10:18:35 -3154.127385 0.0068 MDMin: 45 10:18:36 -3154.127418 0.0114 MDMin: 46 10:18:37 -3154.127437 0.0065 MDMin: 47 10:18:37 -3154.127455 0.0040 MDMin: 48 10:18:38 -3154.127481 0.0049 MDMin: 49 10:18:39 -3154.127512 0.0090 MDMin: 50 10:18:39 -3154.127534 0.0097 MDMin: 51 10:18:39 -3154.127548 0.0034 MDMin: 52 10:18:40 -3154.127568 0.0032 MDMin: 53 10:18:40 -3154.127596 0.0062 MDMin: 54 10:18:41 -3154.127622 0.0108 MDMin: 55 10:18:42 -3154.127636 0.0050 MDMin: 56 10:18:42 -3154.127650 0.0028 MDMin: 57 10:18:44 -3154.127671 0.0041 MDMin: 58 10:18:44 -3154.127696 0.0076 MDMin: 59 10:18:45 -3154.127714 0.0084 MDMin: 60 10:18:46 -3154.127724 0.0018 MDMin: 61 10:18:46 -3154.127740 0.0021 MDMin: 62 10:18:47 -3154.127765 0.0041 MDMin: 63 10:18:48 -3154.127789 0.0094 MDMin: 64 10:18:49 -3154.127800 0.0044 MDMin: 65 10:18:50 -3154.127810 0.0016 MDMin: 66 10:18:51 -3154.127826 0.0019 MDMin: 67 10:18:51 -3154.127849 0.0044 MDMin: 68 10:18:52 -3154.127869 0.0084 MDMin: 69 10:18:53 -3154.127878 0.0019 MDMin: 70 10:18:54 -3154.127889 0.0015 MDMin: 71 10:18:54 -3154.127908 0.0028 MDMin: 72 10:18:56 -3154.127928 0.0059 MDMin: 73 10:18:57 -3154.127939 0.0051 MDMin: 74 10:18:57 -3154.127946 0.0008 Optimization terminated successfully. Current function value: 3154.105214 Iterations: 16 Function evaluations: 32 Formation Energy: 2.1172224339625245 Migration Energy: 2.1755542716946366 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 10:19:03 -5014.737790 1.5689 MDMin: 1 10:19:04 -5014.949174 1.2273 MDMin: 2 10:19:05 -5015.280704 0.4890 MDMin: 3 10:19:06 -5015.416436 0.2643 MDMin: 4 10:19:06 -5015.439387 0.2334 MDMin: 5 10:19:08 -5015.444022 0.1176 MDMin: 6 10:19:09 -5015.447602 0.1379 MDMin: 7 10:19:10 -5015.449436 0.1090 MDMin: 8 10:19:11 -5015.450599 0.0564 MDMin: 9 10:19:12 -5015.451874 0.0579 MDMin: 10 10:19:13 -5015.453029 0.0929 MDMin: 11 10:19:14 -5015.453741 0.0696 MDMin: 12 10:19:15 -5015.454248 0.0423 MDMin: 13 10:19:17 -5015.454847 0.0485 MDMin: 14 10:19:17 -5015.455446 0.0611 MDMin: 15 10:19:19 -5015.455835 0.0550 MDMin: 16 10:19:21 -5015.456097 0.0239 MDMin: 17 10:19:22 -5015.456444 0.0241 MDMin: 18 10:19:22 -5015.456840 0.0390 MDMin: 19 10:19:23 -5015.457117 0.0443 MDMin: 20 10:19:24 -5015.457255 0.0122 MDMin: 21 10:19:24 -5015.457468 0.0126 MDMin: 22 10:19:26 -5015.457748 0.0223 MDMin: 23 10:19:26 -5015.457986 0.0426 MDMin: 24 10:19:28 -5015.458069 0.0108 MDMin: 25 10:19:29 -5015.458185 0.0086 MDMin: 26 10:19:30 -5015.458349 0.0148 MDMin: 27 10:19:31 -5015.458514 0.0310 MDMin: 28 10:19:31 -5015.458589 0.0213 MDMin: 29 10:19:33 -5015.458636 0.0051 MDMin: 30 10:19:34 -5015.458726 0.0049 MDMin: 31 10:19:35 -5015.458853 0.0081 MDMin: 32 10:19:37 -5015.458988 0.0280 MDMin: 33 10:19:38 -5015.459041 0.0252 MDMin: 34 10:19:40 -5015.459057 0.0098 MDMin: 35 10:19:41 -5015.459108 0.0107 MDMin: 36 10:19:42 -5015.459162 0.0131 MDMin: 37 10:19:43 -5015.459208 0.0141 MDMin: 38 10:19:44 -5015.459242 0.0087 MDMin: 39 10:19:45 -5015.459280 0.0084 MDMin: 40 10:19:46 -5015.459324 0.0104 MDMin: 41 10:19:47 -5015.459364 0.0132 MDMin: 42 10:19:48 -5015.459392 0.0085 MDMin: 43 10:19:48 -5015.459421 0.0068 MDMin: 44 10:19:49 -5015.459456 0.0080 MDMin: 45 10:19:50 -5015.459492 0.0114 MDMin: 46 10:19:51 -5015.459518 0.0092 MDMin: 47 10:19:52 -5015.459540 0.0058 MDMin: 48 10:19:53 -5015.459568 0.0059 MDMin: 49 10:19:53 -5015.459600 0.0091 MDMin: 50 10:19:55 -5015.459626 0.0099 MDMin: 51 10:19:56 -5015.459644 0.0054 MDMin: 52 10:19:57 -5015.459666 0.0046 MDMin: 53 10:19:58 -5015.459693 0.0070 MDMin: 54 10:19:58 -5015.459720 0.0095 MDMin: 55 10:19:59 -5015.459737 0.0061 MDMin: 56 10:20:00 -5015.459754 0.0038 MDMin: 57 10:20:01 -5015.459776 0.0051 MDMin: 58 10:20:02 -5015.459802 0.0077 MDMin: 59 10:20:03 -5015.459820 0.0076 MDMin: 60 10:20:04 -5015.459834 0.0033 MDMin: 61 10:20:05 -5015.459852 0.0036 MDMin: 62 10:20:06 -5015.459876 0.0057 MDMin: 63 10:20:08 -5015.459897 0.0084 MDMin: 64 10:20:09 -5015.459909 0.0037 MDMin: 65 10:20:10 -5015.459923 0.0029 MDMin: 66 10:20:12 -5015.459943 0.0040 MDMin: 67 10:20:13 -5015.459965 0.0070 MDMin: 68 10:20:14 -5015.459979 0.0055 MDMin: 69 10:20:16 -5015.459990 0.0024 MDMin: 70 10:20:17 -5015.460006 0.0026 MDMin: 71 10:20:18 -5015.460026 0.0048 MDMin: 72 10:20:19 -5015.460044 0.0071 MDMin: 73 10:20:20 -5015.460054 0.0026 MDMin: 74 10:20:20 -5015.460067 0.0020 MDMin: 75 10:20:21 -5015.460085 0.0034 MDMin: 76 10:20:21 -5015.460104 0.0060 MDMin: 77 10:20:22 -5015.460115 0.0044 MDMin: 78 10:20:23 -5015.460124 0.0016 MDMin: 79 10:20:23 -5015.460138 0.0020 MDMin: 80 10:20:24 -5015.460157 0.0037 MDMin: 81 10:20:25 -5015.460174 0.0063 MDMin: 82 10:20:26 -5015.460182 0.0019 MDMin: 83 10:20:27 -5015.460193 0.0016 MDMin: 84 10:20:28 -5015.460209 0.0025 MDMin: 85 10:20:29 -5015.460226 0.0050 MDMin: 86 10:20:31 -5015.460236 0.0038 MDMin: 87 10:20:31 -5015.460244 0.0011 MDMin: 88 10:20:32 -5015.460256 0.0012 MDMin: 89 10:20:33 -5015.460273 0.0027 MDMin: 90 10:20:34 -5015.460290 0.0054 MDMin: 91 10:20:35 -5015.460297 0.0021 MDMin: 92 10:20:36 -5015.460306 0.0011 MDMin: 93 10:20:38 -5015.460319 0.0017 MDMin: 94 10:20:39 -5015.460335 0.0033 MDMin: 95 10:20:41 -5015.460346 0.0043 MDMin: 96 10:20:41 -5015.460352 0.0007 Optimization terminated successfully. Current function value: 5015.437482 Iterations: 16 Function evaluations: 32 Formation Energy: 2.1162236742566165 Migration Energy: 2.1739594936934736 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 2.1786386290164046, 2.1198109725346512] [6, 2.1755542716946366, 2.1172224339625245] [7, 2.1739594936934736, 2.1162236742566165] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.1786386290164046, 2.1755542716946366] Fitting Results: (array([2.17131752, 0.91513899]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.1755542716946366, 2.1739594936934736] Fitting Results: (array([2.17124712, 0.93034577]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.1786386290164046, 2.1755542716946366, 2.1739594936934736] Fitting Results: (array([2.17128596, 0.91955297]), array([1.92243389e-10]), 2, array([1.73207406, 0.00365829])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.1198109725346512, 2.1172224339625245] Fitting Results: (array([2.11366675, 0.76802793]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.1172224339625245, 2.1162236742566165] Fitting Results: (array([2.114525 , 0.58264653]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.1198109725346512, 2.1172224339625245, 2.1162236742566165] Fitting Results: (array([2.1140515 , 0.71421838]), array([2.85699221e-08]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [2.171247115360788, 3.884082799965327e-05] Vacancy Formation Energy: [2.114524996331608, 0.0004734970757760415] 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" 2.171247115360788 "source-unit" "eV" "source-std-uncert-value" 3.884082799965327e-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" [ "hcp" ] } "host-a" { "source-value" 3.173689381033186 "source-unit" "angstrom" } "host-b" { "source-value" 3.173689381033186 "source-unit" "angstrom" } "host-c" { "source-value" 5.182613057080456 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Hf" ] } } { "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" 2.114524996331608 "source-unit" "eV" "source-std-uncert-value" 0.0004734970757760415 } "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" [ "hcp" ] } "host-a" { "source-value" 3.173689381033186 "source-unit" "angstrom" } "host-b" { "source-value" 3.173689381033186 "source-unit" "angstrom" } "host-c" { "source-value" 5.182613057080456 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Hf" ] } "reservoir-cohesive-potential-energy" { "source-value" -14.656139169054054 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.173689381033186 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.173689381033186 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.182613057080456 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Hf" ] } } ]