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: Mo Sim_LAMMPS_SNAP_ChenDengTran_2017_Mo__SM_003882782678_000 bcc [3.1599882096052174] 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 17:44:34 -5574.709194 1.1879 MDMin: 1 17:44:42 -5574.883923 0.7452 MDMin: 2 17:44:48 -5575.059172 0.2097 MDMin: 3 17:44:57 -5575.082502 0.2014 MDMin: 4 17:45:06 -5575.089653 0.0972 MDMin: 5 17:45:15 -5575.091850 0.0562 MDMin: 6 17:45:22 -5575.092791 0.0288 MDMin: 7 17:45:33 -5575.093112 0.0215 MDMin: 8 17:45:44 -5575.093252 0.0308 MDMin: 9 17:45:56 -5575.093316 0.0143 MDMin: 10 17:46:05 -5575.093360 0.0155 MDMin: 11 17:46:13 -5575.093390 0.0171 MDMin: 12 17:46:22 -5575.093404 0.0074 MDMin: 13 17:46:27 -5575.093420 0.0071 MDMin: 14 17:46:38 -5575.093438 0.0097 MDMin: 15 17:46:48 -5575.093449 0.0099 MDMin: 16 17:47:05 -5575.093454 0.0053 MDMin: 17 17:47:15 -5575.093463 0.0050 MDMin: 18 17:47:26 -5575.093472 0.0101 MDMin: 19 17:47:38 -5575.093477 0.0096 MDMin: 20 17:47:49 -5575.093479 0.0024 MDMin: 21 17:47:57 -5575.093484 0.0028 MDMin: 22 17:48:04 -5575.093489 0.0047 MDMin: 23 17:48:13 -5575.093492 0.0106 MDMin: 24 17:48:28 -5575.093493 0.0029 MDMin: 25 17:48:39 -5575.093495 0.0044 MDMin: 26 17:48:50 -5575.093496 0.0043 MDMin: 27 17:48:57 -5575.093497 0.0013 MDMin: 28 17:49:11 -5575.093498 0.0013 MDMin: 29 17:49:21 -5575.093500 0.0018 MDMin: 30 17:49:26 -5575.093501 0.0044 MDMin: 31 17:49:36 -5575.093501 0.0018 MDMin: 32 17:49:45 -5575.093501 0.0013 MDMin: 33 17:49:56 -5575.093502 0.0013 MDMin: 34 17:50:08 -5575.093502 0.0015 MDMin: 35 17:50:17 -5575.093503 0.0027 MDMin: 36 17:50:28 -5575.093503 0.0012 MDMin: 37 17:50:36 -5575.093503 0.0012 MDMin: 38 17:50:45 -5575.093504 0.0012 MDMin: 39 17:50:54 -5575.093504 0.0023 MDMin: 40 17:51:02 -5575.093504 0.0012 MDMin: 41 17:51:12 -5575.093504 0.0011 MDMin: 42 17:51:20 -5575.093505 0.0011 MDMin: 43 17:51:29 -5575.093505 0.0011 MDMin: 44 17:51:37 -5575.093505 0.0011 MDMin: 45 17:51:45 -5575.093505 0.0011 MDMin: 46 17:51:55 -5575.093505 0.0011 MDMin: 47 17:52:02 -5575.093505 0.0011 MDMin: 48 17:52:09 -5575.093506 0.0010 MDMin: 49 17:52:18 -5575.093506 0.0016 MDMin: 50 17:52:26 -5575.093506 0.0010 Optimization terminated successfully. Current function value: 5575.092654 Iterations: 15 Function evaluations: 30 Formation Energy: 2.556364560077782 Migration Energy: 1.438762632225007 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 17:53:26 -9652.597003 1.1891 MDMin: 1 17:53:40 -9652.772046 0.7456 MDMin: 2 17:53:52 -9652.947406 0.2098 MDMin: 3 17:54:01 -9652.971178 0.2011 MDMin: 4 17:54:12 -9652.978381 0.0907 MDMin: 5 17:54:23 -9652.980294 0.0569 MDMin: 6 17:54:27 -9652.981178 0.0270 MDMin: 7 17:54:36 -9652.981513 0.0203 MDMin: 8 17:54:45 -9652.981678 0.0238 MDMin: 9 17:54:53 -9652.981756 0.0164 MDMin: 10 17:55:03 -9652.981807 0.0160 MDMin: 11 17:55:12 -9652.981847 0.0150 MDMin: 12 17:55:20 -9652.981873 0.0097 MDMin: 13 17:55:29 -9652.981896 0.0083 MDMin: 14 17:55:39 -9652.981920 0.0084 MDMin: 15 17:55:47 -9652.981941 0.0104 MDMin: 16 17:55:56 -9652.981954 0.0064 MDMin: 17 17:56:04 -9652.981967 0.0054 MDMin: 18 17:56:12 -9652.981982 0.0065 MDMin: 19 17:56:17 -9652.981993 0.0073 MDMin: 20 17:56:23 -9652.982001 0.0042 MDMin: 21 17:56:31 -9652.982009 0.0034 MDMin: 22 17:56:40 -9652.982018 0.0050 MDMin: 23 17:56:48 -9652.982024 0.0047 MDMin: 24 17:56:57 -9652.982028 0.0029 MDMin: 25 17:57:05 -9652.982034 0.0026 MDMin: 26 17:57:11 -9652.982040 0.0038 MDMin: 27 17:57:19 -9652.982044 0.0036 MDMin: 28 17:57:28 -9652.982046 0.0017 MDMin: 29 17:57:37 -9652.982049 0.0017 MDMin: 30 17:57:43 -9652.982054 0.0029 MDMin: 31 17:57:49 -9652.982056 0.0036 MDMin: 32 17:57:55 -9652.982057 0.0009 Optimization terminated successfully. Current function value: 9652.981208 Iterations: 15 Function evaluations: 30 Formation Energy: 2.5536806484742556 Migration Energy: 1.4403471743517002 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 17:58:45 -15343.714799 1.1898 MDMin: 1 17:58:51 -15343.890019 0.7458 MDMin: 2 17:59:00 -15344.065386 0.2098 MDMin: 3 17:59:08 -15344.089214 0.2011 MDMin: 4 17:59:15 -15344.096517 0.0887 MDMin: 5 17:59:22 -15344.098340 0.0571 MDMin: 6 17:59:30 -15344.099194 0.0267 MDMin: 7 17:59:36 -15344.099540 0.0192 MDMin: 8 17:59:43 -15344.099713 0.0203 MDMin: 9 17:59:49 -15344.099794 0.0166 MDMin: 10 17:59:56 -15344.099847 0.0154 MDMin: 11 18:00:02 -15344.099886 0.0125 MDMin: 12 18:00:08 -15344.099916 0.0102 MDMin: 13 18:00:14 -15344.099943 0.0095 MDMin: 14 18:00:20 -15344.099969 0.0091 MDMin: 15 18:00:26 -15344.099990 0.0090 MDMin: 16 18:00:30 -15344.100007 0.0065 MDMin: 17 18:00:35 -15344.100024 0.0061 MDMin: 18 18:00:41 -15344.100040 0.0064 MDMin: 19 18:00:46 -15344.100053 0.0059 MDMin: 20 18:00:51 -15344.100064 0.0046 MDMin: 21 18:00:56 -15344.100075 0.0041 MDMin: 22 18:01:00 -15344.100085 0.0049 MDMin: 23 18:01:02 -15344.100094 0.0041 MDMin: 24 18:01:05 -15344.100101 0.0034 MDMin: 25 18:01:08 -15344.100108 0.0028 MDMin: 26 18:01:10 -15344.100116 0.0038 MDMin: 27 18:01:12 -15344.100122 0.0029 MDMin: 28 18:01:15 -15344.100126 0.0026 MDMin: 29 18:01:17 -15344.100132 0.0021 MDMin: 30 18:01:19 -15344.100137 0.0031 MDMin: 31 18:01:21 -15344.100141 0.0024 MDMin: 32 18:01:24 -15344.100144 0.0020 MDMin: 33 18:01:26 -15344.100148 0.0017 MDMin: 34 18:01:29 -15344.100152 0.0026 MDMin: 35 18:01:31 -15344.100154 0.0020 MDMin: 36 18:01:33 -15344.100156 0.0015 MDMin: 37 18:01:36 -15344.100159 0.0014 MDMin: 38 18:01:38 -15344.100162 0.0022 MDMin: 39 18:01:40 -15344.100164 0.0017 MDMin: 40 18:01:43 -15344.100165 0.0011 MDMin: 41 18:01:45 -15344.100167 0.0011 MDMin: 42 18:01:47 -15344.100170 0.0018 MDMin: 43 18:01:49 -15344.100171 0.0016 MDMin: 44 18:01:52 -15344.100172 0.0007 Optimization terminated successfully. Current function value: 15344.099321 Iterations: 15 Function evaluations: 30 Formation Energy: 2.5526260204223945 Migration Energy: 1.4409454941578588 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 1.438762632225007, 2.556364560077782] [6, 1.4403471743517002, 2.5536806484742556] [7, 1.4409454941578588, 2.5526260204223945] [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: [1.438762632225007, 1.4403471743517002] Fitting Results: (array([ 1.44252374, -0.47013887]), 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: [1.4403471743517002, 1.4409454941578588] Fitting Results: (array([ 1.44196311, -0.34904187]), 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: [1.438762632225007, 1.4403471743517002, 1.4409454941578588] Fitting Results: (array([ 1.44227241, -0.43498877]), array([1.21911174e-08]), 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: [2.556364560077782, 2.5536806484742556] Fitting Results: (array([2.54999396, 0.79632542]), 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: [2.5536806484742556, 2.5526260204223945] Fitting Results: (array([2.55083232, 0.61523845]), 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: [2.556364560077782, 2.5536806484742556, 2.5526260204223945] Fitting Results: (array([2.55036979, 0.74376239]), array([2.72615881e-08]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [1.4419631089462863, 0.00030930328299860754] Vacancy Formation Energy: [2.550832322318442, 0.00046252834125670717] 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" 1.4419631089462863 "source-unit" "eV" "source-std-uncert-value" 0.00030930328299860754 } "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" [ "bcc" ] } "host-a" { "source-value" 3.1599882096052174 "source-unit" "angstrom" } "host-b" { "source-value" 3.1599882096052174 "source-unit" "angstrom" } "host-c" { "source-value" 3.1599882096052174 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Mo" ] } } { "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" 2.550832322318442 "source-unit" "eV" "source-std-uncert-value" 0.00046252834125670717 } "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" [ "bcc" ] } "host-a" { "source-value" 3.1599882096052174 "source-unit" "angstrom" } "host-b" { "source-value" 3.1599882096052174 "source-unit" "angstrom" } "host-c" { "source-value" 3.1599882096052174 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Mo" ] } "reservoir-cohesive-potential-energy" { "source-value" -44.81195005196477 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.1599882096052174 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.1599882096052174 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.1599882096052174 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Mo" ] } } ]