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 EAM_Dynamo_Bonny_Pasianot_FeNi__MO_267721408934_004 fcc [3.5200009793] 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 20:38:12 -1131.207674 3.1533 MDMin: 1 20:38:12 -1131.816445 1.6202 MDMin: 2 20:38:12 -1132.114521 0.6068 MDMin: 3 20:38:12 -1132.177559 0.2918 MDMin: 4 20:38:12 -1132.218800 0.3063 MDMin: 5 20:38:12 -1132.238012 0.0902 MDMin: 6 20:38:13 -1132.250844 0.1035 MDMin: 7 20:38:13 -1132.258512 0.1270 MDMin: 8 20:38:13 -1132.261644 0.1595 MDMin: 9 20:38:13 -1132.266663 0.0673 MDMin: 10 20:38:13 -1132.269380 0.0447 MDMin: 11 20:38:13 -1132.271585 0.0609 MDMin: 12 20:38:13 -1132.273319 0.0595 MDMin: 13 20:38:13 -1132.274768 0.0358 MDMin: 14 20:38:13 -1132.275789 0.0346 MDMin: 15 20:38:14 -1132.276741 0.0533 MDMin: 16 20:38:14 -1132.277448 0.0596 MDMin: 17 20:38:14 -1132.277902 0.0350 MDMin: 18 20:38:14 -1132.278355 0.0361 MDMin: 19 20:38:14 -1132.278810 0.0469 MDMin: 20 20:38:14 -1132.279157 0.0363 MDMin: 21 20:38:14 -1132.279405 0.0214 MDMin: 22 20:38:14 -1132.279667 0.0228 MDMin: 23 20:38:15 -1132.279942 0.0226 MDMin: 24 20:38:15 -1132.280156 0.0251 MDMin: 25 20:38:15 -1132.280304 0.0162 MDMin: 26 20:38:15 -1132.280461 0.0152 MDMin: 27 20:38:15 -1132.280628 0.0218 MDMin: 28 20:38:15 -1132.280753 0.0278 MDMin: 29 20:38:15 -1132.280833 0.0159 MDMin: 30 20:38:16 -1132.280921 0.0158 MDMin: 31 20:38:16 -1132.281017 0.0182 MDMin: 32 20:38:16 -1132.281088 0.0199 MDMin: 33 20:38:16 -1132.281135 0.0091 MDMin: 34 20:38:16 -1132.281191 0.0084 MDMin: 35 20:38:16 -1132.281255 0.0125 MDMin: 36 20:38:16 -1132.281301 0.0125 MDMin: 37 20:38:16 -1132.281328 0.0056 MDMin: 38 20:38:16 -1132.281364 0.0049 MDMin: 39 20:38:17 -1132.281408 0.0085 MDMin: 40 20:38:17 -1132.281439 0.0098 MDMin: 41 20:38:17 -1132.281453 0.0038 MDMin: 42 20:38:17 -1132.281477 0.0034 MDMin: 43 20:38:17 -1132.281509 0.0052 MDMin: 44 20:38:17 -1132.281534 0.0084 MDMin: 45 20:38:17 -1132.281541 0.0026 MDMin: 46 20:38:17 -1132.281557 0.0024 MDMin: 47 20:38:17 -1132.281579 0.0020 MDMin: 48 20:38:17 -1132.281605 0.0044 MDMin: 49 20:38:18 -1132.281618 0.0107 MDMin: 50 20:38:18 -1132.281620 0.0032 MDMin: 51 20:38:18 -1132.281629 0.0064 MDMin: 52 20:38:18 -1132.281630 0.0022 MDMin: 53 20:38:18 -1132.281637 0.0031 MDMin: 54 20:38:18 -1132.281641 0.0017 MDMin: 55 20:38:18 -1132.281645 0.0012 MDMin: 56 20:38:18 -1132.281650 0.0016 MDMin: 57 20:38:18 -1132.281656 0.0022 MDMin: 58 20:38:18 -1132.281659 0.0014 MDMin: 59 20:38:19 -1132.281661 0.0009 Optimization terminated successfully. Current function value: 1132.276802 Iterations: 15 Function evaluations: 30 Formation Energy: 1.56042888638 Migration Energy: 0.979480026848 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 20:38:21 -2217.070146 3.1558 MDMin: 1 20:38:21 -2217.679751 1.6205 MDMin: 2 20:38:22 -2217.977844 0.6081 MDMin: 3 20:38:22 -2218.041001 0.2917 MDMin: 4 20:38:22 -2218.082195 0.3068 MDMin: 5 20:38:22 -2218.101423 0.0894 MDMin: 6 20:38:22 -2218.114303 0.1023 MDMin: 7 20:38:22 -2218.121850 0.1263 MDMin: 8 20:38:23 -2218.124922 0.1570 MDMin: 9 20:38:23 -2218.129578 0.0714 MDMin: 10 20:38:23 -2218.132214 0.0459 MDMin: 11 20:38:23 -2218.134361 0.0576 MDMin: 12 20:38:23 -2218.136109 0.0549 MDMin: 13 20:38:24 -2218.137566 0.0404 MDMin: 14 20:38:24 -2218.138639 0.0381 MDMin: 15 20:38:24 -2218.139618 0.0503 MDMin: 16 20:38:24 -2218.140433 0.0566 MDMin: 17 20:38:24 -2218.141014 0.0422 MDMin: 18 20:38:24 -2218.141527 0.0377 MDMin: 19 20:38:25 -2218.142050 0.0418 MDMin: 20 20:38:25 -2218.142519 0.0357 MDMin: 21 20:38:25 -2218.142890 0.0265 MDMin: 22 20:38:25 -2218.143231 0.0268 MDMin: 23 20:38:25 -2218.143586 0.0320 MDMin: 24 20:38:26 -2218.143911 0.0381 MDMin: 25 20:38:26 -2218.144163 0.0335 MDMin: 26 20:38:26 -2218.144382 0.0307 MDMin: 27 20:38:26 -2218.144606 0.0309 MDMin: 28 20:38:26 -2218.144817 0.0362 MDMin: 29 20:38:27 -2218.144986 0.0270 MDMin: 30 20:38:27 -2218.145138 0.0228 MDMin: 31 20:38:27 -2218.145300 0.0213 MDMin: 32 20:38:27 -2218.145456 0.0243 MDMin: 33 20:38:27 -2218.145580 0.0213 MDMin: 34 20:38:27 -2218.145688 0.0147 MDMin: 35 20:38:28 -2218.145805 0.0167 MDMin: 36 20:38:28 -2218.145920 0.0175 MDMin: 37 20:38:28 -2218.146011 0.0171 MDMin: 38 20:38:28 -2218.146086 0.0104 MDMin: 39 20:38:28 -2218.146169 0.0120 MDMin: 40 20:38:29 -2218.146254 0.0129 MDMin: 41 20:38:29 -2218.146320 0.0133 MDMin: 42 20:38:29 -2218.146372 0.0073 MDMin: 43 20:38:29 -2218.146430 0.0083 MDMin: 44 20:38:29 -2218.146492 0.0092 MDMin: 45 20:38:30 -2218.146541 0.0104 MDMin: 46 20:38:30 -2218.146577 0.0054 MDMin: 47 20:38:30 -2218.146617 0.0057 MDMin: 48 20:38:30 -2218.146663 0.0070 MDMin: 49 20:38:30 -2218.146700 0.0081 MDMin: 50 20:38:31 -2218.146725 0.0046 MDMin: 51 20:38:31 -2218.146753 0.0042 MDMin: 52 20:38:31 -2218.146786 0.0057 MDMin: 53 20:38:31 -2218.146815 0.0065 MDMin: 54 20:38:32 -2218.146832 0.0038 MDMin: 55 20:38:32 -2218.146851 0.0034 MDMin: 56 20:38:32 -2218.146876 0.0044 MDMin: 57 20:38:32 -2218.146897 0.0056 MDMin: 58 20:38:32 -2218.146910 0.0033 MDMin: 59 20:38:33 -2218.146923 0.0027 MDMin: 60 20:38:33 -2218.146940 0.0033 MDMin: 61 20:38:33 -2218.146957 0.0045 MDMin: 62 20:38:33 -2218.146967 0.0032 MDMin: 63 20:38:33 -2218.146975 0.0022 MDMin: 64 20:38:34 -2218.146987 0.0023 MDMin: 65 20:38:34 -2218.147001 0.0033 MDMin: 66 20:38:34 -2218.147010 0.0035 MDMin: 67 20:38:34 -2218.147015 0.0018 MDMin: 68 20:38:34 -2218.147024 0.0017 MDMin: 69 20:38:34 -2218.147036 0.0019 MDMin: 70 20:38:35 -2218.147046 0.0041 MDMin: 71 20:38:35 -2218.147049 0.0014 MDMin: 72 20:38:35 -2218.147056 0.0013 MDMin: 73 20:38:35 -2218.147065 0.0013 MDMin: 74 20:38:35 -2218.147076 0.0028 MDMin: 75 20:38:36 -2218.147079 0.0016 MDMin: 76 20:38:36 -2218.147081 0.0011 MDMin: 77 20:38:36 -2218.147086 0.0011 MDMin: 78 20:38:36 -2218.147092 0.0012 MDMin: 79 20:38:36 -2218.147097 0.0020 MDMin: 80 20:38:36 -2218.147099 0.0009 Optimization terminated successfully. Current function value: 2218.142185 Iterations: 15 Function evaluations: 30 Formation Energy: 1.56017865754 Migration Energy: 0.978179304059 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 20:38:40 -3836.965685 3.1550 MDMin: 1 20:38:40 -3837.575022 1.6199 MDMin: 2 20:38:40 -3837.872894 0.6085 MDMin: 3 20:38:41 -3837.936050 0.2914 MDMin: 4 20:38:41 -3837.977213 0.3069 MDMin: 5 20:38:41 -3837.996437 0.0892 MDMin: 6 20:38:42 -3838.009339 0.1020 MDMin: 7 20:38:42 -3838.016956 0.1258 MDMin: 8 20:38:42 -3838.019946 0.1582 MDMin: 9 20:38:43 -3838.024634 0.0731 MDMin: 10 20:38:43 -3838.027271 0.0468 MDMin: 11 20:38:43 -3838.029389 0.0568 MDMin: 12 20:38:43 -3838.031112 0.0527 MDMin: 13 20:38:44 -3838.032528 0.0413 MDMin: 14 20:38:44 -3838.033580 0.0385 MDMin: 15 20:38:44 -3838.034521 0.0488 MDMin: 16 20:38:45 -3838.035311 0.0535 MDMin: 17 20:38:45 -3838.035891 0.0420 MDMin: 18 20:38:45 -3838.036397 0.0369 MDMin: 19 20:38:46 -3838.036908 0.0396 MDMin: 20 20:38:46 -3838.037374 0.0343 MDMin: 21 20:38:46 -3838.037755 0.0269 MDMin: 22 20:38:46 -3838.038104 0.0291 MDMin: 23 20:38:47 -3838.038463 0.0340 MDMin: 24 20:38:47 -3838.038798 0.0392 MDMin: 25 20:38:47 -3838.039067 0.0352 MDMin: 26 20:38:48 -3838.039301 0.0333 MDMin: 27 20:38:48 -3838.039541 0.0317 MDMin: 28 20:38:48 -3838.039772 0.0368 MDMin: 29 20:38:49 -3838.039968 0.0285 MDMin: 30 20:38:49 -3838.040143 0.0248 MDMin: 31 20:38:49 -3838.040328 0.0227 MDMin: 32 20:38:49 -3838.040510 0.0249 MDMin: 33 20:38:50 -3838.040665 0.0235 MDMin: 34 20:38:50 -3838.040800 0.0166 MDMin: 35 20:38:50 -3838.040942 0.0182 MDMin: 36 20:38:51 -3838.041086 0.0185 MDMin: 37 20:38:51 -3838.041208 0.0191 MDMin: 38 20:38:51 -3838.041311 0.0128 MDMin: 39 20:38:52 -3838.041419 0.0135 MDMin: 40 20:38:52 -3838.041532 0.0138 MDMin: 41 20:38:52 -3838.041629 0.0150 MDMin: 42 20:38:52 -3838.041708 0.0097 MDMin: 43 20:38:53 -3838.041790 0.0099 MDMin: 44 20:38:53 -3838.041878 0.0100 MDMin: 45 20:38:53 -3838.041956 0.0116 MDMin: 46 20:38:54 -3838.042016 0.0073 MDMin: 47 20:38:54 -3838.042078 0.0072 MDMin: 48 20:38:54 -3838.042147 0.0076 MDMin: 49 20:38:55 -3838.042209 0.0089 MDMin: 50 20:38:55 -3838.042257 0.0067 MDMin: 51 20:38:55 -3838.042303 0.0053 MDMin: 52 20:38:56 -3838.042356 0.0063 MDMin: 53 20:38:56 -3838.042406 0.0069 MDMin: 54 20:38:56 -3838.042445 0.0062 MDMin: 55 20:38:56 -3838.042479 0.0042 MDMin: 56 20:38:57 -3838.042519 0.0051 MDMin: 57 20:38:57 -3838.042561 0.0059 MDMin: 58 20:38:57 -3838.042592 0.0057 MDMin: 59 20:38:58 -3838.042617 0.0036 MDMin: 60 20:38:58 -3838.042648 0.0039 MDMin: 61 20:38:58 -3838.042681 0.0048 MDMin: 62 20:38:59 -3838.042708 0.0054 MDMin: 63 20:38:59 -3838.042727 0.0031 MDMin: 64 20:38:59 -3838.042750 0.0031 MDMin: 65 20:38:59 -3838.042777 0.0038 MDMin: 66 20:39:00 -3838.042799 0.0049 MDMin: 67 20:39:00 -3838.042814 0.0027 MDMin: 68 20:39:00 -3838.042831 0.0026 MDMin: 69 20:39:01 -3838.042853 0.0030 MDMin: 70 20:39:01 -3838.042872 0.0043 MDMin: 71 20:39:01 -3838.042883 0.0023 MDMin: 72 20:39:02 -3838.042896 0.0023 MDMin: 73 20:39:02 -3838.042912 0.0022 MDMin: 74 20:39:02 -3838.042929 0.0036 MDMin: 75 20:39:03 -3838.042939 0.0023 MDMin: 76 20:39:03 -3838.042948 0.0019 MDMin: 77 20:39:03 -3838.042960 0.0019 MDMin: 78 20:39:04 -3838.042974 0.0028 MDMin: 79 20:39:04 -3838.042983 0.0026 MDMin: 80 20:39:04 -3838.042990 0.0017 MDMin: 81 20:39:04 -3838.042999 0.0016 MDMin: 82 20:39:05 -3838.043011 0.0020 MDMin: 83 20:39:05 -3838.043021 0.0029 MDMin: 84 20:39:05 -3838.043026 0.0014 MDMin: 85 20:39:06 -3838.043033 0.0014 MDMin: 86 20:39:06 -3838.043043 0.0015 MDMin: 87 20:39:06 -3838.043052 0.0026 MDMin: 88 20:39:07 -3838.043056 0.0013 MDMin: 89 20:39:07 -3838.043061 0.0012 MDMin: 90 20:39:07 -3838.043068 0.0012 MDMin: 91 20:39:07 -3838.043076 0.0017 MDMin: 92 20:39:08 -3838.043080 0.0017 MDMin: 93 20:39:08 -3838.043083 0.0010 MDMin: 94 20:39:08 -3838.043088 0.0010 Optimization terminated successfully. Current function value: 3838.038141 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5600808222 Migration Energy: 0.977546978702 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.9794800268482504, 1.5604288863848979] [5, 0.9781793040592675, 1.5601786575412007] [6, 0.9775469787018665, 1.5600808221965963] [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: [0.9794800268482504, 0.9781793040592675] Fitting Results: (array([0.97681461, 0.1705866 ]), 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: [0.9781793040592675, 0.9775469787018665] Fitting Results: (array([0.9766784 , 0.18761302]), 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: [0.9794800268482504, 0.9781793040592675, 0.9775469787018665] Fitting Results: (array([0.9767547 , 0.17491638]), array([1.00558541e-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: [1.5604288863848979, 1.5601786575412007] Fitting Results: (array([1.55991612, 0.0328169 ]), 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: [1.5601786575412007, 1.5600808221965963] Fitting Results: (array([1.55994643, 0.02902807]), 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: [1.5604288863848979, 1.5601786575412007, 1.5600808221965963] Fitting Results: (array([1.55992945, 0.03185341]), array([4.97945685e-11]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.976678399914228, 8.2641905248059e-05] Vacancy Formation Energy: [1.5599464329869752, 2.8145067449873648e-05] FIRE Uncertainty: 2.24462764891e-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" 0.976678399914228 "source-unit" "eV" "source-std-uncert-value" 8.2641905248059e-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" 3.5200009793 "source-unit" "angstrom" } "host-b" { "source-value" 3.5200009793 "source-unit" "angstrom" } "host-c" { "source-value" 3.5200009793 "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" 1.5599464329869752 "source-unit" "eV" "source-std-uncert-value" 2.8145067449873648e-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" 3.5200009793 "source-unit" "angstrom" } "host-b" { "source-value" 3.5200009793 "source-unit" "angstrom" } "host-c" { "source-value" 3.5200009793 "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" -17.801046439143754 "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" 3.5200009793 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.5200009793 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.5200009793 "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" ] } } ]