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: Cs bcc EAM_Dynamo_NicholAckland_2016v2_Cs__MO_144828415103_000 [6.140999853610993] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[30.70499927 0. 0. ] [ 0. 30.70499927 0. ] [ 0. 0. 30.70499927]] Unrelaxed Cell Vector: [30.704999268054966, 0.0, 30.704999268054966, 0.0, 0.0, 30.704999268054966] Unrelaxed Cell Energy: -197.00002224863155 Energy of Unrelaxed Cell With Vacancy: -197.00002224863155 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:39:38 -195.938477* 0.0129 FIRE: 1 14:39:38 -195.938499* 0.0129 FIRE: 2 14:39:38 -195.938544* 0.0129 FIRE: 3 14:39:38 -195.938611* 0.0128 FIRE: 4 14:39:38 -195.938699* 0.0128 FIRE: 5 14:39:38 -195.938809* 0.0127 FIRE: 6 14:39:38 -195.938939* 0.0126 FIRE: 7 14:39:38 -195.939090* 0.0125 FIRE: 8 14:39:38 -195.939278* 0.0124 FIRE: 9 14:39:38 -195.939512* 0.0123 FIRE: 10 14:39:38 -195.939799* 0.0121 FIRE: 11 14:39:38 -195.940147* 0.0119 FIRE: 12 14:39:38 -195.940566* 0.0116 FIRE: 13 14:39:38 -195.941064* 0.0112 FIRE: 14 14:39:38 -195.941647* 0.0108 FIRE: 15 14:39:38 -195.942319* 0.0103 FIRE: 16 14:39:38 -195.943082* 0.0097 FIRE: 17 14:39:38 -195.943932* 0.0090 FIRE: 18 14:39:38 -195.944857* 0.0082 FIRE: 19 14:39:38 -195.945840* 0.0072 FIRE: 20 14:39:38 -195.946857* 0.0061 FIRE: 21 14:39:38 -195.947876* 0.0049 FIRE: 22 14:39:38 -195.948858* 0.0036 FIRE: 23 14:39:38 -195.949750* 0.0033 FIRE: 24 14:39:38 -195.950488* 0.0026 FIRE: 25 14:39:38 -195.951001* 0.0019 FIRE: 26 14:39:38 -195.951243* 0.0016 FIRE: 27 14:39:38 -195.951212* 0.0023 FIRE: 28 14:39:38 -195.951228* 0.0022 FIRE: 29 14:39:38 -195.951260* 0.0022 FIRE: 30 14:39:38 -195.951304* 0.0021 FIRE: 31 14:39:38 -195.951359* 0.0020 FIRE: 32 14:39:38 -195.951419* 0.0018 FIRE: 33 14:39:38 -195.951482* 0.0017 FIRE: 34 14:39:38 -195.951543* 0.0015 FIRE: 35 14:39:38 -195.951607* 0.0013 FIRE: 36 14:39:38 -195.951669* 0.0012 FIRE: 37 14:39:38 -195.951724* 0.0011 FIRE: 38 14:39:39 -195.951765* 0.0007 Relaxation Completed. Steps: 38 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.259777 Iterations: 329 Function evaluations: 618 Current VFE: 0.2597769761650852 Energy of Supercell: -197.00002224863155 Unrelaxed Cell Volume: 28948.58058239823 Current Relaxed Cell Volume: 28904.51704237348 Current Relaxation Volume: 44.06354002474836 Current Cell: [[ 3.06894082e+01 0.00000000e+00 0.00000000e+00] [-1.48728112e-05 3.06894129e+01 0.00000000e+00] [-3.87238037e-05 1.41370079e-04 3.06894159e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:39:45 -195.952245* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.259777 Iterations: 231 Function evaluations: 465 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:39:56 -195.952245* 0.0008 FIRE: 1 14:39:56 -195.952245* 0.0008 FIRE: 2 14:39:56 -195.952245* 0.0008 FIRE: 3 14:39:56 -195.952246* 0.0008 FIRE: 4 14:39:56 -195.952246* 0.0008 FIRE: 5 14:39:56 -195.952246* 0.0008 FIRE: 6 14:39:56 -195.952247* 0.0008 FIRE: 7 14:39:56 -195.952248* 0.0007 FIRE: 8 14:39:56 -195.952248* 0.0007 FIRE: 9 14:39:56 -195.952249* 0.0007 FIRE: 10 14:39:56 -195.952250* 0.0007 FIRE: 11 14:39:56 -195.952251* 0.0006 FIRE: 12 14:39:56 -195.952253* 0.0006 FIRE: 13 14:39:56 -195.952254* 0.0005 FIRE: 14 14:39:56 -195.952256* 0.0004 FIRE: 15 14:39:56 -195.952257* 0.0003 FIRE: 16 14:39:56 -195.952259* 0.0003 FIRE: 17 14:39:56 -195.952261* 0.0002 FIRE: 18 14:39:56 -195.952262* 0.0002 FIRE: 19 14:39:56 -195.952263* 0.0002 FIRE: 20 14:39:56 -195.952264* 0.0002 Optimization terminated successfully. Current function value: 0.259758 Iterations: 290 Function evaluations: 607 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 0.2597580378035502 Vacancy Formation Energy (unrelaxed): 0.2735451811944074 Unrelaxed Cell Volume: 28948.58058239823 Relaxed Cell Volume: 28904.51704237348 Relaxation Volume: 44.06354002474836 Relaxed Cell Vector: [30.689408046679127, -2.7164802910596143e-05, 30.689412076753715, -2.827666837629763e-06, 1.71625219369961e-07, 30.68941832416406] Unrelaxed Cell Vector: [30.704999268054966, 0.0, 30.704999268054966, 0.0, 0.0, 30.704999268054966] Relaxed Cell: [[ 3.06894080e+01 0.00000000e+00 0.00000000e+00] [-2.71648029e-05 3.06894121e+01 0.00000000e+00] [-2.82766684e-06 1.71625219e-07 3.06894183e+01]] Unrelaxed Cell: [[30.70499927 0. 0. ] [ 0. 30.70499927 0. ] [ 0. 0. 30.70499927]] Supercell Size: 6 Unrelaxed Cell: [[36.84599912 0. 0. ] [ 0. 36.84599912 0. ] [ 0. 0. 36.84599912]] Unrelaxed Cell Vector: [36.84599912166596, 0.0, 36.84599912166596, 0.0, 0.0, 36.84599912166596] Unrelaxed Cell Energy: -340.4160384456598 Energy of Unrelaxed Cell With Vacancy: -340.4160384456598 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:40:09 -339.354493* 0.0129 FIRE: 1 14:40:09 -339.354516* 0.0129 FIRE: 2 14:40:09 -339.354560* 0.0129 FIRE: 3 14:40:09 -339.354627* 0.0128 FIRE: 4 14:40:09 -339.354716* 0.0128 FIRE: 5 14:40:09 -339.354825* 0.0127 FIRE: 6 14:40:09 -339.354956* 0.0126 FIRE: 7 14:40:09 -339.355106* 0.0125 FIRE: 8 14:40:09 -339.355294* 0.0124 FIRE: 9 14:40:09 -339.355528* 0.0123 FIRE: 10 14:40:09 -339.355815* 0.0121 FIRE: 11 14:40:09 -339.356164* 0.0119 FIRE: 12 14:40:09 -339.356583* 0.0116 FIRE: 13 14:40:10 -339.357080* 0.0112 FIRE: 14 14:40:10 -339.357663* 0.0108 FIRE: 15 14:40:10 -339.358336* 0.0103 FIRE: 16 14:40:10 -339.359099* 0.0097 FIRE: 17 14:40:10 -339.359948* 0.0090 FIRE: 18 14:40:10 -339.360873* 0.0082 FIRE: 19 14:40:10 -339.361857* 0.0072 FIRE: 20 14:40:10 -339.362874* 0.0061 FIRE: 21 14:40:10 -339.363894* 0.0049 FIRE: 22 14:40:10 -339.364875* 0.0036 FIRE: 23 14:40:10 -339.365768* 0.0033 FIRE: 24 14:40:10 -339.366509* 0.0027 FIRE: 25 14:40:10 -339.367028* 0.0019 FIRE: 26 14:40:10 -339.367285* 0.0017 FIRE: 27 14:40:10 -339.367287* 0.0023 FIRE: 28 14:40:10 -339.367305* 0.0022 FIRE: 29 14:40:10 -339.367341* 0.0022 FIRE: 30 14:40:10 -339.367392* 0.0021 FIRE: 31 14:40:10 -339.367454* 0.0020 FIRE: 32 14:40:10 -339.367524* 0.0018 FIRE: 33 14:40:10 -339.367599* 0.0017 FIRE: 34 14:40:10 -339.367674* 0.0015 FIRE: 35 14:40:10 -339.367755* 0.0013 FIRE: 36 14:40:10 -339.367838* 0.0012 FIRE: 37 14:40:10 -339.367917* 0.0011 FIRE: 38 14:40:10 -339.367984* 0.0008 Relaxation Completed. Steps: 38 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.259776 Iterations: 523 Function evaluations: 920 Current VFE: 0.25977582229671725 Energy of Supercell: -340.4160384456598 Unrelaxed Cell Volume: 50023.147246384186 Current Relaxed Cell Volume: 49979.11452556913 Current Relaxation Volume: 44.032720815055654 Current Cell: [[ 3.68351807e+01 0.00000000e+00 0.00000000e+00] [-1.12601601e-06 3.68351895e+01 0.00000000e+00] [ 6.27756209e-07 1.31515801e-06 3.68351841e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:40:34 -339.368263* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.259776 Iterations: 131 Function evaluations: 311 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:40:40 -339.368263* 0.0008 FIRE: 1 14:40:40 -339.368263* 0.0008 FIRE: 2 14:40:40 -339.368263* 0.0008 FIRE: 3 14:40:40 -339.368263* 0.0008 FIRE: 4 14:40:40 -339.368264* 0.0008 FIRE: 5 14:40:40 -339.368265* 0.0008 FIRE: 6 14:40:40 -339.368266* 0.0008 FIRE: 7 14:40:40 -339.368267* 0.0008 FIRE: 8 14:40:40 -339.368268* 0.0007 FIRE: 9 14:40:40 -339.368269* 0.0007 FIRE: 10 14:40:40 -339.368271* 0.0007 FIRE: 11 14:40:40 -339.368274* 0.0006 FIRE: 12 14:40:40 -339.368276* 0.0006 FIRE: 13 14:40:40 -339.368279* 0.0005 FIRE: 14 14:40:40 -339.368283* 0.0005 FIRE: 15 14:40:40 -339.368287* 0.0004 FIRE: 16 14:40:40 -339.368291* 0.0003 FIRE: 17 14:40:40 -339.368296* 0.0003 FIRE: 18 14:40:40 -339.368301* 0.0003 FIRE: 19 14:40:40 -339.368307* 0.0003 FIRE: 20 14:40:40 -339.368312* 0.0002 Optimization terminated successfully. Current function value: 0.259726 Iterations: 181 Function evaluations: 452 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 0.2597259945140422 Vacancy Formation Energy (unrelaxed): 0.27354518119392424 Unrelaxed Cell Volume: 50023.147246384186 Relaxed Cell Volume: 49979.11452556913 Relaxation Volume: 44.032720815055654 Relaxed Cell Vector: [36.8351958723904, -1.1575716921613104e-06, 36.83519438793125, 6.448746421280406e-07, 1.3050045960655832e-06, 36.83519442061149] Unrelaxed Cell Vector: [36.84599912166596, 0.0, 36.84599912166596, 0.0, 0.0, 36.84599912166596] Relaxed Cell: [[ 3.68351959e+01 0.00000000e+00 0.00000000e+00] [-1.15757169e-06 3.68351944e+01 0.00000000e+00] [ 6.44874642e-07 1.30500460e-06 3.68351944e+01]] Unrelaxed Cell: [[36.84599912 0. 0. ] [ 0. 36.84599912 0. ] [ 0. 0. 36.84599912]] Supercell Size: 7 Unrelaxed Cell: [[42.98699898 0. 0. ] [ 0. 42.98699898 0. ] [ 0. 0. 42.98699898]] Unrelaxed Cell Vector: [42.986998975276954, 0.0, 42.986998975276954, 0.0, 0.0, 42.986998975276954] Unrelaxed Cell Energy: -540.5680610502608 Energy of Unrelaxed Cell With Vacancy: -540.5680610502608 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:40:53 -539.506516* 0.0129 FIRE: 1 14:40:53 -539.506538* 0.0129 FIRE: 2 14:40:53 -539.506583* 0.0129 FIRE: 3 14:40:53 -539.506650* 0.0128 FIRE: 4 14:40:53 -539.506738* 0.0128 FIRE: 5 14:40:53 -539.506848* 0.0127 FIRE: 6 14:40:53 -539.506978* 0.0126 FIRE: 7 14:40:53 -539.507128* 0.0125 FIRE: 8 14:40:53 -539.507317* 0.0124 FIRE: 9 14:40:53 -539.507550* 0.0123 FIRE: 10 14:40:53 -539.507837* 0.0121 FIRE: 11 14:40:53 -539.508186* 0.0119 FIRE: 12 14:40:53 -539.508605* 0.0116 FIRE: 13 14:40:53 -539.509103* 0.0112 FIRE: 14 14:40:53 -539.509686* 0.0108 FIRE: 15 14:40:53 -539.510358* 0.0103 FIRE: 16 14:40:53 -539.511121* 0.0097 FIRE: 17 14:40:53 -539.511971* 0.0090 FIRE: 18 14:40:53 -539.512896* 0.0082 FIRE: 19 14:40:53 -539.513880* 0.0072 FIRE: 20 14:40:53 -539.514897* 0.0061 FIRE: 21 14:40:53 -539.515916* 0.0049 FIRE: 22 14:40:53 -539.516898* 0.0036 FIRE: 23 14:40:53 -539.517792* 0.0033 FIRE: 24 14:40:53 -539.518532* 0.0027 FIRE: 25 14:40:53 -539.519052* 0.0019 FIRE: 26 14:40:53 -539.519311* 0.0017 FIRE: 27 14:40:54 -539.519316* 0.0023 FIRE: 28 14:40:54 -539.519335* 0.0022 FIRE: 29 14:40:54 -539.519371* 0.0022 FIRE: 30 14:40:54 -539.519423* 0.0021 FIRE: 31 14:40:54 -539.519486* 0.0020 FIRE: 32 14:40:54 -539.519559* 0.0018 FIRE: 33 14:40:54 -539.519635* 0.0017 FIRE: 34 14:40:54 -539.519714* 0.0015 FIRE: 35 14:40:54 -539.519799* 0.0013 FIRE: 36 14:40:54 -539.519887* 0.0012 FIRE: 37 14:40:54 -539.519975* 0.0011 FIRE: 38 14:40:54 -539.520054* 0.0008 Relaxation Completed. Steps: 38 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.259832 Iterations: 186 Function evaluations: 414 Current VFE: 0.25983224555955076 Energy of Supercell: -540.5680610502608 Unrelaxed Cell Volume: 79434.90511810083 Current Relaxed Cell Volume: 79390.91165172527 Current Relaxation Volume: 43.99346637555573 Current Cell: [[ 4.29790587e+01 0.00000000e+00 0.00000000e+00] [-3.85666101e-05 4.29790624e+01 0.00000000e+00] [ 3.84091226e-05 1.21122179e-04 4.29790640e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:41:02 -539.520229* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.259832 Iterations: 160 Function evaluations: 365 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:41:06 -539.520229* 0.0008 FIRE: 1 14:41:06 -539.520229* 0.0008 FIRE: 2 14:41:06 -539.520229* 0.0008 FIRE: 3 14:41:06 -539.520230* 0.0008 FIRE: 4 14:41:06 -539.520231* 0.0008 FIRE: 5 14:41:06 -539.520232* 0.0008 FIRE: 6 14:41:06 -539.520233* 0.0008 FIRE: 7 14:41:06 -539.520234* 0.0008 FIRE: 8 14:41:06 -539.520236* 0.0007 FIRE: 9 14:41:06 -539.520238* 0.0007 FIRE: 10 14:41:06 -539.520241* 0.0007 FIRE: 11 14:41:06 -539.520244* 0.0006 FIRE: 12 14:41:06 -539.520248* 0.0006 FIRE: 13 14:41:06 -539.520253* 0.0005 FIRE: 14 14:41:06 -539.520258* 0.0005 FIRE: 15 14:41:06 -539.520265* 0.0004 FIRE: 16 14:41:06 -539.520272* 0.0003 FIRE: 17 14:41:06 -539.520280* 0.0003 FIRE: 18 14:41:06 -539.520289* 0.0003 FIRE: 19 14:41:06 -539.520299* 0.0003 FIRE: 20 14:41:06 -539.520310* 0.0003 Optimization terminated successfully. Current function value: 0.259751 Iterations: 282 Function evaluations: 587 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 0.25975124014439643 Vacancy Formation Energy (unrelaxed): 0.27354518119420845 Unrelaxed Cell Volume: 79434.90511810083 Relaxed Cell Volume: 79390.91165172527 Relaxation Volume: 43.99346637555573 Relaxed Cell Vector: [42.97908841982095, -5.642539426241838e-05, 42.97907875670149, 1.1967817438434093e-05, 8.692091587227095e-06, 42.97907179431665] Unrelaxed Cell Vector: [42.986998975276954, 0.0, 42.986998975276954, 0.0, 0.0, 42.986998975276954] Relaxed Cell: [[ 4.29790884e+01 0.00000000e+00 0.00000000e+00] [-5.64253943e-05 4.29790788e+01 0.00000000e+00] [ 1.19678174e-05 8.69209159e-06 4.29790718e+01]] Unrelaxed Cell: [[42.98699898 0. 0. ] [ 0. 42.98699898 0. ] [ 0. 0. 42.98699898]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [0.2735451811944074, 0.27354518119392424, 0.27354518119420845] Formation Energy By Size: [0.2597580378035502, 0.2597259945140422, 0.25975124014439643] Relaxation Volume By Size: [44.06354002474836, 44.032720815055654, 43.99346637555573] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.27354518 0.27354518] Fitting Results: (array([2.73545181e-01, 1.43365832e-10]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.25975804 0.25972599] Fitting Results: (array([0.25968198, 0.00950735]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [44.06354002 44.03272082] Fitting Results: (array([43.99038674, 9.14416112]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with data beginning 1 Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.27354518 0.27354518] Fitting Results: (array([ 2.73545181e-01, -1.65786038e-10]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.25972599 0.25975124] Fitting Results: (array([ 0.25979418, -0.01472755]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [44.03272082 43.99346638] Fitting Results: (array([43.92670292, 22.89986546]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 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: [0.27354518 0.27354518 0.27354518] Fitting Results: (array([2.73545181e-01, 5.36347591e-11]), array([7.94710124e-26]), 2, array([1.73207406, 0.00365829])) 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: [0.25975804 0.25972599 0.25975124] Fitting Results: (array([0.25973228, 0.00247283]), array([4.8826886e-10]), 2, array([1.73207406, 0.00365829])) 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: [44.06354002 44.03272082 43.99346638] Fitting Results: (array([43.96183744, 13.13694678]), array([0.0001573]), 2, array([1.73207406, 0.00365829])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [0.27354518 0.27354518 0.27354518] Fitting Results: (array([ 2.73545181e-01, -1.82403920e-09, 8.00455013e-09]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [0.25975804 0.25972599 0.25975124] Fitting Results: (array([ 0.25991181, -0.14470599, 0.62742536]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [44.06354002 44.03272082 43.99346638] Fitting Results: (array([ 43.85993763, 96.67551246, -356.12606431]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [0.27354518 0.27354518 0.27354518] Fitting Results: (array([ 2.73545181e-01, -9.22245652e-10, 1.87647178e-08]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [0.25975804 0.25972599 0.25975124] Fitting Results: (array([ 0.25987953, -0.07402018, 1.47084591]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [44.06354002 44.03272082 43.99346638] Fitting Results: (array([ 43.87825781, 56.55430865, -834.85080254]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [0.27354518 0.27354518 0.27354518] Fitting Results: (array([ 2.73545181e-01, -6.24608152e-10, 6.08084091e-08]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [0.25975804 0.25972599 0.25975124] Fitting Results: (array([ 0.25985851, -0.05069028, 4.7663813 ]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [44.06354002 44.03272082 43.99346638] Fitting Results: (array([ 43.89018697, 43.31228139, -2705.39368699]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) [Fitting Results Summary] Sizes: [5, 6, 7] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[0.2735451811932605, 0.27354518119469184], [0.2735451811939022], [0.2735451811961925], [0.27354518119578075], [0.27354518119551274]] Formation Energy Fits By Size: [[0.2596819790064764, 0.2597941775944477], [0.25973227736102245], [0.2599118051463533], [0.25987952851885887], [0.2598585116471838]] Relaxation Volume Fits By Size: [[43.99038673580743, 43.92670291939836], [43.961837435548766], [43.85993762800177], [43.87825781238931], [43.89018696962255]] [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "instance-id" 1 "unrelaxed-formation-potential-energy" { "source-value" 0.27354518119469184 "source-unit" "eV" "source-std-uncert-value" 8.10054151543227e-05 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 6.140999853610993 "source-unit" "angstrom" } "host-b" { "source-value" 6.140999853610993 "source-unit" "angstrom" } "host-c" { "source-value" 6.140999853610993 "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" [ "Cs" ] } "reservoir-cohesive-potential-energy" { "source-value" 0.7880000889945842 "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" 6.140999853610993 "source-unit" "angstrom" } "reservoir-b" { "source-value" 6.140999853610993 "source-unit" "angstrom" } "reservoir-c" { "source-value" 6.140999853610993 "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" [ "Cs" ] } } { "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" 0.2597941775944477 "source-unit" "eV" "source-std-uncert-value" 0.00014282198098205514 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 6.140999853610993 "source-unit" "angstrom" } "host-b" { "source-value" 6.140999853610993 "source-unit" "angstrom" } "host-c" { "source-value" 6.140999853610993 "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" [ "Cs" ] } "reservoir-cohesive-potential-energy" { "source-value" 0.7880000889945842 "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" 6.140999853610993 "source-unit" "angstrom" } "reservoir-b" { "source-value" 6.140999853610993 "source-unit" "angstrom" } "reservoir-c" { "source-value" 6.140999853610993 "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" [ "Cs" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 43.92670291939836 "source-unit" "angstrom^3" "source-std-uncert-value" 0.11995253409380399 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 6.140999853610993 "source-unit" "angstrom" } "host-b" { "source-value" 6.140999853610993 "source-unit" "angstrom" } "host-c" { "source-value" 6.140999853610993 "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" [ "Cs" ] } } ]