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: Cd LennardJones612_UniversalShifted__MO_959249795837_002 hcp [2.7872526570400002, 4.79399758468] 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 00:15:34 -76.254021 0.8813 MDMin: 1 00:15:34 -76.310305 0.7510 MDMin: 2 00:15:34 -76.423990 0.4725 MDMin: 3 00:15:34 -76.505576 0.2034 MDMin: 4 00:15:34 -76.540265 0.0709 MDMin: 5 00:15:35 -76.555324 0.0517 MDMin: 6 00:15:35 -76.562530 0.0645 MDMin: 7 00:15:35 -76.565571 0.1018 MDMin: 8 00:15:35 -76.566836 0.0237 MDMin: 9 00:15:35 -76.567898 0.0153 MDMin: 10 00:15:36 -76.569029 0.0130 MDMin: 11 00:15:36 -76.570220 0.0116 MDMin: 12 00:15:36 -76.571428 0.0103 MDMin: 13 00:15:36 -76.572623 0.0096 MDMin: 14 00:15:37 -76.573730 0.0161 MDMin: 15 00:15:37 -76.574595 0.0462 MDMin: 16 00:15:37 -76.575047 0.0390 MDMin: 17 00:15:38 -76.575240 0.0108 MDMin: 18 00:15:38 -76.575452 0.0069 MDMin: 19 00:15:38 -76.575701 0.0067 MDMin: 20 00:15:38 -76.575987 0.0064 MDMin: 21 00:15:38 -76.576301 0.0062 MDMin: 22 00:15:38 -76.576640 0.0059 MDMin: 23 00:15:39 -76.576987 0.0056 MDMin: 24 00:15:39 -76.577347 0.0052 MDMin: 25 00:15:39 -76.577695 0.0071 MDMin: 26 00:15:39 -76.578021 0.0211 MDMin: 27 00:15:39 -76.578193 0.0268 MDMin: 28 00:15:39 -76.578231 0.0130 MDMin: 29 00:15:39 -76.578294 0.0042 MDMin: 30 00:15:40 -76.578375 0.0041 MDMin: 31 00:15:40 -76.578469 0.0040 MDMin: 32 00:15:40 -76.578576 0.0038 MDMin: 33 00:15:40 -76.578697 0.0037 MDMin: 34 00:15:40 -76.578823 0.0035 MDMin: 35 00:15:40 -76.578961 0.0033 MDMin: 36 00:15:41 -76.579101 0.0031 MDMin: 37 00:15:41 -76.579244 0.0029 MDMin: 38 00:15:41 -76.579390 0.0048 MDMin: 39 00:15:41 -76.579518 0.0125 MDMin: 40 00:15:41 -76.579584 0.0136 MDMin: 41 00:15:41 -76.579600 0.0068 MDMin: 42 00:15:42 -76.579626 0.0024 MDMin: 43 00:15:42 -76.579659 0.0024 MDMin: 44 00:15:42 -76.579699 0.0023 MDMin: 45 00:15:42 -76.579742 0.0022 MDMin: 46 00:15:43 -76.579794 0.0022 MDMin: 47 00:15:43 -76.579848 0.0021 MDMin: 48 00:15:43 -76.579906 0.0020 MDMin: 49 00:15:44 -76.579969 0.0019 MDMin: 50 00:15:44 -76.580033 0.0018 MDMin: 51 00:15:44 -76.580099 0.0017 MDMin: 52 00:15:44 -76.580167 0.0043 MDMin: 53 00:15:45 -76.580227 0.0142 MDMin: 54 00:15:45 -76.580251 0.0105 MDMin: 55 00:15:45 -76.580259 0.0043 MDMin: 56 00:15:45 -76.580271 0.0014 MDMin: 57 00:15:45 -76.580286 0.0014 MDMin: 58 00:15:46 -76.580305 0.0014 MDMin: 59 00:15:46 -76.580326 0.0013 MDMin: 60 00:15:46 -76.580350 0.0013 MDMin: 61 00:15:46 -76.580377 0.0013 MDMin: 62 00:15:46 -76.580406 0.0012 MDMin: 63 00:15:47 -76.580436 0.0012 MDMin: 64 00:15:47 -76.580470 0.0011 MDMin: 65 00:15:47 -76.580504 0.0011 MDMin: 66 00:15:47 -76.580537 0.0036 MDMin: 67 00:15:47 -76.580569 0.0100 MDMin: 68 00:15:48 -76.580580 0.0044 MDMin: 69 00:15:48 -76.580587 0.0010 Optimization terminated successfully. Current function value: 76.579407 Iterations: 15 Function evaluations: 30 Formation Energy: 0.305017019038 Migration Energy: 0.186529587844 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 00:15:51 -132.584848 0.8867 MDMin: 1 00:15:52 -132.641654 0.7542 MDMin: 2 00:15:52 -132.756270 0.4735 MDMin: 3 00:15:53 -132.838185 0.2035 MDMin: 4 00:15:53 -132.872856 0.0710 MDMin: 5 00:15:53 -132.887811 0.0521 MDMin: 6 00:15:54 -132.894600 0.0666 MDMin: 7 00:15:54 -132.897488 0.0899 MDMin: 8 00:15:55 -132.898618 0.0186 MDMin: 9 00:15:55 -132.899630 0.0144 MDMin: 10 00:15:56 -132.900729 0.0128 MDMin: 11 00:15:56 -132.901890 0.0112 MDMin: 12 00:15:57 -132.903068 0.0101 MDMin: 13 00:15:57 -132.904212 0.0093 MDMin: 14 00:15:57 -132.905277 0.0188 MDMin: 15 00:15:58 -132.906133 0.0419 MDMin: 16 00:15:58 -132.906522 0.0292 MDMin: 17 00:15:59 -132.906687 0.0103 MDMin: 18 00:15:59 -132.906891 0.0066 MDMin: 19 00:16:00 -132.907135 0.0064 MDMin: 20 00:16:00 -132.907409 0.0062 MDMin: 21 00:16:00 -132.907711 0.0059 MDMin: 22 00:16:00 -132.908039 0.0056 MDMin: 23 00:16:01 -132.908371 0.0053 MDMin: 24 00:16:01 -132.908720 0.0050 MDMin: 25 00:16:02 -132.909061 0.0070 MDMin: 26 00:16:02 -132.909379 0.0184 MDMin: 27 00:16:03 -132.909579 0.0344 MDMin: 28 00:16:03 -132.909609 0.0205 MDMin: 29 00:16:03 -132.909662 0.0048 MDMin: 30 00:16:04 -132.909735 0.0039 MDMin: 31 00:16:04 -132.909821 0.0038 MDMin: 32 00:16:04 -132.909919 0.0037 MDMin: 33 00:16:04 -132.910032 0.0036 MDMin: 34 00:16:05 -132.910152 0.0034 MDMin: 35 00:16:05 -132.910279 0.0033 MDMin: 36 00:16:06 -132.910415 0.0031 MDMin: 37 00:16:06 -132.910552 0.0029 MDMin: 38 00:16:06 -132.910687 0.0071 MDMin: 39 00:16:07 -132.910804 0.0161 MDMin: 40 00:16:07 -132.910848 0.0066 MDMin: 41 00:16:07 -132.910879 0.0025 MDMin: 42 00:16:08 -132.910916 0.0024 MDMin: 43 00:16:08 -132.910960 0.0024 MDMin: 44 00:16:08 -132.911011 0.0023 MDMin: 45 00:16:09 -132.911064 0.0022 MDMin: 46 00:16:09 -132.911125 0.0022 MDMin: 47 00:16:10 -132.911189 0.0021 MDMin: 48 00:16:10 -132.911254 0.0021 MDMin: 49 00:16:11 -132.911323 0.0048 MDMin: 50 00:16:11 -132.911387 0.0134 MDMin: 51 00:16:11 -132.911417 0.0124 MDMin: 52 00:16:12 -132.911428 0.0041 MDMin: 53 00:16:12 -132.911444 0.0017 MDMin: 54 00:16:13 -132.911464 0.0017 MDMin: 55 00:16:13 -132.911488 0.0016 MDMin: 56 00:16:14 -132.911515 0.0016 MDMin: 57 00:16:14 -132.911544 0.0015 MDMin: 58 00:16:15 -132.911578 0.0015 MDMin: 59 00:16:15 -132.911614 0.0014 MDMin: 60 00:16:16 -132.911650 0.0014 MDMin: 61 00:16:16 -132.911691 0.0013 MDMin: 62 00:16:17 -132.911732 0.0013 MDMin: 63 00:16:17 -132.911774 0.0025 MDMin: 64 00:16:18 -132.911810 0.0082 MDMin: 65 00:16:18 -132.911833 0.0101 MDMin: 66 00:16:19 -132.911837 0.0049 MDMin: 67 00:16:19 -132.911845 0.0011 MDMin: 68 00:16:19 -132.911855 0.0011 MDMin: 69 00:16:20 -132.911868 0.0011 MDMin: 70 00:16:20 -132.911882 0.0010 MDMin: 71 00:16:20 -132.911898 0.0010 MDMin: 72 00:16:20 -132.911915 0.0010 Optimization terminated successfully. Current function value: 132.910737 Iterations: 15 Function evaluations: 30 Formation Energy: 0.304855674192 Migration Energy: 0.188347643177 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 00:16:25 -211.203587 0.8856 MDMin: 1 00:16:26 -211.260378 0.7537 MDMin: 2 00:16:26 -211.374845 0.4731 MDMin: 3 00:16:27 -211.456750 0.2035 MDMin: 4 00:16:27 -211.491425 0.0711 MDMin: 5 00:16:28 -211.506367 0.0524 MDMin: 6 00:16:28 -211.513077 0.0678 MDMin: 7 00:16:28 -211.515829 0.0871 MDMin: 8 00:16:29 -211.516916 0.0186 MDMin: 9 00:16:29 -211.517876 0.0143 MDMin: 10 00:16:30 -211.518921 0.0126 MDMin: 11 00:16:30 -211.520024 0.0110 MDMin: 12 00:16:31 -211.521143 0.0098 MDMin: 13 00:16:31 -211.522239 0.0091 MDMin: 14 00:16:32 -211.523256 0.0177 MDMin: 15 00:16:33 -211.524070 0.0387 MDMin: 16 00:16:33 -211.524454 0.0292 MDMin: 17 00:16:34 -211.524606 0.0120 MDMin: 18 00:16:35 -211.524796 0.0065 MDMin: 19 00:16:35 -211.525022 0.0062 MDMin: 20 00:16:36 -211.525283 0.0060 MDMin: 21 00:16:36 -211.525572 0.0057 MDMin: 22 00:16:37 -211.525879 0.0054 MDMin: 23 00:16:38 -211.526196 0.0051 MDMin: 24 00:16:39 -211.526530 0.0048 MDMin: 25 00:16:39 -211.526860 0.0053 MDMin: 26 00:16:39 -211.527168 0.0154 MDMin: 27 00:16:40 -211.527392 0.0315 MDMin: 28 00:16:40 -211.527434 0.0114 MDMin: 29 00:16:41 -211.527504 0.0038 MDMin: 30 00:16:41 -211.527587 0.0037 MDMin: 31 00:16:41 -211.527683 0.0036 MDMin: 32 00:16:42 -211.527787 0.0035 MDMin: 33 00:16:42 -211.527905 0.0034 MDMin: 34 00:16:43 -211.528031 0.0032 MDMin: 35 00:16:43 -211.528158 0.0031 MDMin: 36 00:16:44 -211.528296 0.0029 MDMin: 37 00:16:44 -211.528432 0.0062 MDMin: 38 00:16:44 -211.528548 0.0185 MDMin: 39 00:16:45 -211.528604 0.0164 MDMin: 40 00:16:45 -211.528625 0.0040 MDMin: 41 00:16:46 -211.528656 0.0024 MDMin: 42 00:16:46 -211.528694 0.0024 MDMin: 43 00:16:47 -211.528738 0.0023 MDMin: 44 00:16:48 -211.528787 0.0022 MDMin: 45 00:16:48 -211.528840 0.0022 MDMin: 46 00:16:49 -211.528900 0.0021 MDMin: 47 00:16:50 -211.528964 0.0020 MDMin: 48 00:16:50 -211.529028 0.0019 MDMin: 49 00:16:51 -211.529097 0.0044 MDMin: 50 00:16:52 -211.529161 0.0123 MDMin: 51 00:16:52 -211.529196 0.0138 MDMin: 52 00:16:53 -211.529206 0.0052 MDMin: 53 00:16:54 -211.529221 0.0016 MDMin: 54 00:16:54 -211.529240 0.0016 MDMin: 55 00:16:55 -211.529263 0.0016 MDMin: 56 00:16:55 -211.529290 0.0015 MDMin: 57 00:16:56 -211.529318 0.0015 MDMin: 58 00:16:57 -211.529351 0.0014 MDMin: 59 00:16:57 -211.529387 0.0014 MDMin: 60 00:16:58 -211.529424 0.0013 MDMin: 61 00:16:58 -211.529461 0.0013 MDMin: 62 00:16:59 -211.529502 0.0012 MDMin: 63 00:16:59 -211.529542 0.0016 MDMin: 64 00:17:00 -211.529577 0.0033 MDMin: 65 00:17:01 -211.529604 0.0047 MDMin: 66 00:17:01 -211.529616 0.0011 MDMin: 67 00:17:02 -211.529628 0.0011 MDMin: 68 00:17:02 -211.529642 0.0010 MDMin: 69 00:17:02 -211.529658 0.0010 MDMin: 70 00:17:03 -211.529676 0.0010 Optimization terminated successfully. Current function value: 211.528495 Iterations: 15 Function evaluations: 30 Formation Energy: 0.304781729694 Migration Energy: 0.189227445235 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.1865295878438502, 0.30501701903811806] [6, 0.18834764317654162, 0.3048556741915718] [7, 0.18922744523507617, 0.3047817296938433] [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: [0.1865295878438502, 0.18834764317654162] Fitting Results: (array([ 0.19084497, -0.53942301]), 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: [0.18834764317654162, 0.18922744523507617] Fitting Results: (array([ 0.1907238, -0.5132502]), 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: [0.1865295878438502, 0.18834764317654162, 0.18922744523507617] Fitting Results: (array([ 0.19079065, -0.53182599]), array([5.69478852e-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: [0.30501701903811806, 0.3048556741915718] Fitting Results: (array([0.30463405, 0.04787155]), 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: [0.3048556741915718, 0.3047817296938433] Fitting Results: (array([0.30465597, 0.04313701]), 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: [0.30501701903811806, 0.3048556741915718, 0.3047817296938433] Fitting Results: (array([0.30464387, 0.04649728]), array([1.86351288e-11]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.19072380149211132, 9.436524878379029e-05] Vacancy Formation Energy: [0.304655965823691, 4.8629666033091666e-05] FIRE Uncertainty: 4.71020932764e-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" 0.19072380149211132 "source-unit" "eV" "source-std-uncert-value" 9.436524878379029e-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" 2.7872526570400002 "source-unit" "angstrom" } "host-b" { "source-value" 2.7872526570400002 "source-unit" "angstrom" } "host-c" { "source-value" 4.79399758468 "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" [ "Cd" ] } } { "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" 0.304655965823691 "source-unit" "eV" "source-std-uncert-value" 4.8629666033091666e-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" [ "hcp" ] } "host-a" { "source-value" 2.7872526570400002 "source-unit" "angstrom" } "host-b" { "source-value" 2.7872526570400002 "source-unit" "angstrom" } "host-c" { "source-value" 4.79399758468 "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" [ "Cd" ] } "reservoir-cohesive-potential-energy" { "source-value" -0.6190438066610712 "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" 2.7872526570400002 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.7872526570400002 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.79399758468 "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" [ "Cd" ] } } ]