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: Al fcc EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_005 [4.049763545393944] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.19905418 0. 0. ] [ 0. 16.19905418 0. ] [ 0. 0. 16.19905418]] Unrelaxed Cell Vector: [16.199054181575775, 0.0, 16.199054181575775, 0.0, 0.0, 16.199054181575775] Unrelaxed Cell Energy: -849.4892088439019 Energy of Unrelaxed Cell With Vacancy: -849.4892088439019 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:36:44 -845.435491* 0.0754 FIRE: 1 16:36:44 -845.436221* 0.0732 FIRE: 2 16:36:44 -845.437607* 0.0690 FIRE: 3 16:36:44 -845.439508* 0.0628 FIRE: 4 16:36:44 -845.441734* 0.0548 FIRE: 5 16:36:44 -845.444070* 0.0453 FIRE: 6 16:36:44 -845.446301* 0.0347 FIRE: 7 16:36:44 -845.448241* 0.0234 FIRE: 8 16:36:44 -845.449886* 0.0142 FIRE: 9 16:36:44 -845.451013* 0.0126 FIRE: 10 16:36:44 -845.451505* 0.0137 FIRE: 11 16:36:44 -845.451438* 0.0221 FIRE: 12 16:36:44 -845.451484* 0.0217 FIRE: 13 16:36:44 -845.451573* 0.0208 FIRE: 14 16:36:44 -845.451697* 0.0194 FIRE: 15 16:36:44 -845.451849* 0.0177 FIRE: 16 16:36:44 -845.452017* 0.0157 FIRE: 17 16:36:44 -845.452190* 0.0133 FIRE: 18 16:36:44 -845.452355* 0.0106 FIRE: 19 16:36:44 -845.452515* 0.0075 FIRE: 20 16:36:44 -845.452652* 0.0040 FIRE: 21 16:36:44 -845.452742* 0.0025 FIRE: 22 16:36:44 -845.452768* 0.0038 FIRE: 23 16:36:44 -845.452769* 0.0037 FIRE: 24 16:36:44 -845.452771* 0.0036 FIRE: 25 16:36:44 -845.452774* 0.0035 FIRE: 26 16:36:44 -845.452777* 0.0033 FIRE: 27 16:36:44 -845.452781* 0.0031 FIRE: 28 16:36:44 -845.452786* 0.0029 FIRE: 29 16:36:44 -845.452791* 0.0026 FIRE: 30 16:36:44 -845.452797* 0.0023 FIRE: 31 16:36:44 -845.452803* 0.0019 FIRE: 32 16:36:44 -845.452809* 0.0014 FIRE: 33 16:36:44 -845.452815* 0.0010 Relaxation Completed. Steps: 33 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.717034 Iterations: 327 Function evaluations: 613 Current VFE: 0.7170341345673705 Energy of Supercell: -849.4892088439019 Unrelaxed Cell Volume: 4250.783381713617 Current Relaxed Cell Volume: 4246.480875924755 Current Relaxation Volume: 4.302505788861708 Current Cell: [[1.61935874e+01 0.00000000e+00 0.00000000e+00] [5.11202854e-05 1.61935873e+01 0.00000000e+00] [4.98676076e-05 4.39579981e-05 1.61935861e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:36:47 -845.453857* 0.0021 FIRE: 1 16:36:47 -845.453858* 0.0020 FIRE: 2 16:36:47 -845.453860* 0.0019 FIRE: 3 16:36:47 -845.453863* 0.0017 FIRE: 4 16:36:47 -845.453866* 0.0015 FIRE: 5 16:36:47 -845.453869* 0.0012 FIRE: 6 16:36:47 -845.453873* 0.0009 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.717019 Iterations: 337 Function evaluations: 612 Current VFE: 0.717018840439323 Energy of Supercell: -849.4892088439019 Unrelaxed Cell Volume: 4250.783381713617 Current Relaxed Cell Volume: 4246.469856504452 Current Relaxation Volume: 4.313525209165164 Current Cell: [[ 1.61935731e+01 0.00000000e+00 0.00000000e+00] [-1.15645892e-05 1.61935722e+01 0.00000000e+00] [ 6.77890892e-06 1.93941476e-05 1.61935735e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:36:50 -845.453873* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.717019 Iterations: 172 Function evaluations: 370 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:36:52 -845.453873* 0.0009 FIRE: 1 16:36:52 -845.453873* 0.0009 FIRE: 2 16:36:52 -845.453874* 0.0008 FIRE: 3 16:36:52 -845.453875* 0.0008 FIRE: 4 16:36:52 -845.453876* 0.0007 FIRE: 5 16:36:52 -845.453878* 0.0006 FIRE: 6 16:36:52 -845.453879* 0.0006 FIRE: 7 16:36:52 -845.453881* 0.0005 FIRE: 8 16:36:52 -845.453883* 0.0005 FIRE: 9 16:36:52 -845.453885* 0.0004 FIRE: 10 16:36:52 -845.453886* 0.0003 FIRE: 11 16:36:52 -845.453887* 0.0002 FIRE: 12 16:36:52 -845.453888* 0.0001 FIRE: 13 16:36:52 -845.453887* 0.0001 FIRE: 14 16:36:52 -845.453887* 0.0001 FIRE: 15 16:36:52 -845.453887* 0.0001 FIRE: 16 16:36:52 -845.453887* 0.0001 FIRE: 17 16:36:52 -845.453887* 0.0001 FIRE: 18 16:36:52 -845.453887* 0.0001 FIRE: 19 16:36:52 -845.453887* 0.0001 FIRE: 20 16:36:52 -845.453888* 0.0001 Optimization terminated successfully. Current function value: 0.717004 Iterations: 184 Function evaluations: 457 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.7170041020051485 Vacancy Formation Energy (unrelaxed): 0.735400763749567 Unrelaxed Cell Volume: 4250.783381713617 Relaxed Cell Volume: 4246.469856504452 Relaxation Volume: 4.313525209165164 Relaxed Cell Vector: [16.19355238873052, -1.1722375837726545e-05, 16.193551541348455, 6.928247527274907e-06, 1.9106842440257022e-05, 16.19355295543187] Unrelaxed Cell Vector: [16.199054181575775, 0.0, 16.199054181575775, 0.0, 0.0, 16.199054181575775] Relaxed Cell: [[ 1.61935524e+01 0.00000000e+00 0.00000000e+00] [-1.17223758e-05 1.61935515e+01 0.00000000e+00] [ 6.92824753e-06 1.91068424e-05 1.61935530e+01]] Unrelaxed Cell: [[16.19905418 0. 0. ] [ 0. 16.19905418 0. ] [ 0. 0. 16.19905418]] Supercell Size: 5 Unrelaxed Cell: [[20.24881773 0. 0. ] [ 0. 20.24881773 0. ] [ 0. 0. 20.24881773]] Unrelaxed Cell Vector: [20.24881772696972, 0.0, 20.24881772696972, 0.0, 0.0, 20.24881772696972] Unrelaxed Cell Energy: -1659.158611023819 Energy of Unrelaxed Cell With Vacancy: -1659.158611023819 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:36:54 -1655.104893* 0.0754 FIRE: 1 16:36:54 -1655.105623* 0.0732 FIRE: 2 16:36:54 -1655.107009* 0.0690 FIRE: 3 16:36:54 -1655.108910* 0.0628 FIRE: 4 16:36:54 -1655.111136* 0.0548 FIRE: 5 16:36:54 -1655.113472* 0.0453 FIRE: 6 16:36:54 -1655.115704* 0.0347 FIRE: 7 16:36:54 -1655.117644* 0.0234 FIRE: 8 16:36:54 -1655.119291* 0.0142 FIRE: 9 16:36:54 -1655.120422* 0.0126 FIRE: 10 16:36:54 -1655.120926* 0.0137 FIRE: 11 16:36:54 -1655.120887* 0.0221 FIRE: 12 16:36:54 -1655.120935* 0.0217 FIRE: 13 16:36:54 -1655.121028* 0.0208 FIRE: 14 16:36:54 -1655.121159* 0.0195 FIRE: 15 16:36:54 -1655.121319* 0.0177 FIRE: 16 16:36:54 -1655.121498* 0.0157 FIRE: 17 16:36:54 -1655.121683* 0.0133 FIRE: 18 16:36:54 -1655.121863* 0.0106 FIRE: 19 16:36:54 -1655.122043* 0.0075 FIRE: 20 16:36:54 -1655.122206* 0.0040 FIRE: 21 16:36:54 -1655.122331* 0.0028 FIRE: 22 16:36:54 -1655.122402* 0.0037 FIRE: 23 16:36:54 -1655.122420* 0.0069 FIRE: 24 16:36:54 -1655.122423* 0.0069 FIRE: 25 16:36:54 -1655.122429* 0.0067 FIRE: 26 16:36:54 -1655.122438* 0.0064 FIRE: 27 16:36:54 -1655.122449* 0.0061 FIRE: 28 16:36:54 -1655.122462* 0.0057 FIRE: 29 16:36:54 -1655.122477* 0.0052 FIRE: 30 16:36:54 -1655.122492* 0.0046 FIRE: 31 16:36:54 -1655.122509* 0.0040 FIRE: 32 16:36:54 -1655.122527* 0.0032 FIRE: 33 16:36:54 -1655.122546* 0.0023 FIRE: 34 16:36:54 -1655.122563* 0.0013 FIRE: 35 16:36:54 -1655.122579* 0.0011 FIRE: 36 16:36:54 -1655.122593* 0.0014 FIRE: 37 16:36:54 -1655.122604* 0.0016 FIRE: 38 16:36:54 -1655.122616* 0.0021 FIRE: 39 16:36:54 -1655.122628* 0.0023 FIRE: 40 16:36:54 -1655.122640* 0.0020 FIRE: 41 16:36:54 -1655.122650* 0.0013 FIRE: 42 16:36:54 -1655.122653* 0.0006 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.717100 Iterations: 248 Function evaluations: 508 Current VFE: 0.717100102759332 Energy of Supercell: -1659.158611023819 Unrelaxed Cell Volume: 8302.311292409415 Current Relaxed Cell Volume: 8297.985876215307 Current Relaxation Volume: 4.3254161941076745 Current Cell: [[2.02453018e+01 0.00000000e+00 0.00000000e+00] [2.91305302e-05 2.02452969e+01 0.00000000e+00] [4.66943960e-05 7.13681781e-05 2.02453033e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:36:59 -1655.123194* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.717100 Iterations: 253 Function evaluations: 482 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:06 -1655.123194* 0.0006 FIRE: 1 16:37:06 -1655.123194* 0.0006 FIRE: 2 16:37:06 -1655.123195* 0.0005 FIRE: 3 16:37:06 -1655.123195* 0.0004 FIRE: 4 16:37:06 -1655.123196* 0.0004 FIRE: 5 16:37:06 -1655.123197* 0.0003 FIRE: 6 16:37:06 -1655.123197* 0.0002 FIRE: 7 16:37:06 -1655.123197* 0.0002 FIRE: 8 16:37:06 -1655.123198* 0.0002 FIRE: 9 16:37:06 -1655.123198* 0.0002 FIRE: 10 16:37:06 -1655.123198* 0.0002 FIRE: 11 16:37:06 -1655.123198* 0.0002 FIRE: 12 16:37:06 -1655.123198* 0.0002 FIRE: 13 16:37:06 -1655.123198* 0.0002 FIRE: 14 16:37:06 -1655.123198* 0.0002 FIRE: 15 16:37:06 -1655.123198* 0.0001 FIRE: 16 16:37:06 -1655.123198* 0.0001 FIRE: 17 16:37:06 -1655.123198* 0.0001 FIRE: 18 16:37:06 -1655.123198* 0.0001 FIRE: 19 16:37:06 -1655.123198* 0.0001 FIRE: 20 16:37:06 -1655.123198* 0.0001 Optimization terminated successfully. Current function value: 0.717096 Iterations: 307 Function evaluations: 617 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.7170956594577547 Vacancy Formation Energy (unrelaxed): 0.7354007637520681 Unrelaxed Cell Volume: 8302.311292409415 Relaxed Cell Volume: 8297.985876215307 Relaxation Volume: 4.3254161941076745 Relaxed Cell Vector: [20.245303884921036, 3.8427699561644076e-05, 20.245304255919592, -8.653977010849963e-06, 1.0138535043222797e-05, 20.24529591692818] Unrelaxed Cell Vector: [20.24881772696972, 0.0, 20.24881772696972, 0.0, 0.0, 20.24881772696972] Relaxed Cell: [[ 2.02453039e+01 0.00000000e+00 0.00000000e+00] [ 3.84276996e-05 2.02453043e+01 0.00000000e+00] [-8.65397701e-06 1.01385350e-05 2.02452959e+01]] Unrelaxed Cell: [[20.24881773 0. 0. ] [ 0. 20.24881773 0. ] [ 0. 0. 20.24881773]] Supercell Size: 6 Unrelaxed Cell: [[24.29858127 0. 0. ] [ 0. 24.29858127 0. ] [ 0. 0. 24.29858127]] Unrelaxed Cell Vector: [24.298581272363663, 0.0, 24.298581272363663, 0.0, 0.0, 24.298581272363663] Unrelaxed Cell Energy: -2867.026079848752 Energy of Unrelaxed Cell With Vacancy: -2867.026079848752 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:11 -2862.972362* 0.0754 FIRE: 1 16:37:11 -2862.973092* 0.0732 FIRE: 2 16:37:11 -2862.974478* 0.0690 FIRE: 3 16:37:11 -2862.976379* 0.0628 FIRE: 4 16:37:11 -2862.978605* 0.0548 FIRE: 5 16:37:11 -2862.980941* 0.0453 FIRE: 6 16:37:11 -2862.983173* 0.0347 FIRE: 7 16:37:11 -2862.985113* 0.0234 FIRE: 8 16:37:11 -2862.986760* 0.0142 FIRE: 9 16:37:11 -2862.987891* 0.0126 FIRE: 10 16:37:11 -2862.988396* 0.0137 FIRE: 11 16:37:11 -2862.988358* 0.0221 FIRE: 12 16:37:11 -2862.988406* 0.0217 FIRE: 13 16:37:11 -2862.988499* 0.0208 FIRE: 14 16:37:11 -2862.988631* 0.0195 FIRE: 15 16:37:11 -2862.988792* 0.0177 FIRE: 16 16:37:11 -2862.988971* 0.0157 FIRE: 17 16:37:11 -2862.989158* 0.0133 FIRE: 18 16:37:11 -2862.989340* 0.0106 FIRE: 19 16:37:11 -2862.989523* 0.0075 FIRE: 20 16:37:11 -2862.989689* 0.0040 FIRE: 21 16:37:11 -2862.989820* 0.0028 FIRE: 22 16:37:11 -2862.989900* 0.0037 FIRE: 23 16:37:11 -2862.989932* 0.0069 FIRE: 24 16:37:11 -2862.989936* 0.0069 FIRE: 25 16:37:11 -2862.989943* 0.0067 FIRE: 26 16:37:11 -2862.989953* 0.0064 FIRE: 27 16:37:11 -2862.989965* 0.0061 FIRE: 28 16:37:11 -2862.989980* 0.0057 FIRE: 29 16:37:11 -2862.989997* 0.0052 FIRE: 30 16:37:11 -2862.990014* 0.0046 FIRE: 31 16:37:11 -2862.990034* 0.0040 FIRE: 32 16:37:11 -2862.990056* 0.0032 FIRE: 33 16:37:11 -2862.990080* 0.0023 FIRE: 34 16:37:11 -2862.990104* 0.0013 FIRE: 35 16:37:11 -2862.990127* 0.0012 FIRE: 36 16:37:11 -2862.990150* 0.0014 FIRE: 37 16:37:11 -2862.990174* 0.0016 FIRE: 38 16:37:11 -2862.990199* 0.0021 FIRE: 39 16:37:11 -2862.990227* 0.0022 FIRE: 40 16:37:11 -2862.990256* 0.0019 FIRE: 41 16:37:11 -2862.990284* 0.0012 FIRE: 42 16:37:11 -2862.990303* 0.0004 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.717147 Iterations: 275 Function evaluations: 534 Current VFE: 0.7171466705658531 Energy of Supercell: -2867.026079848752 Unrelaxed Cell Volume: 14346.393913283455 Current Relaxed Cell Volume: 14342.073716749348 Current Relaxation Volume: 4.320196534106799 Current Cell: [[2.42961420e+01 0.00000000e+00 0.00000000e+00] [3.28120540e-05 2.42961420e+01 0.00000000e+00] [2.74326654e-05 1.44945484e-05 2.42961419e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:17 -2862.990616* 0.0005 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.717147 Iterations: 180 Function evaluations: 378 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:21 -2862.990616* 0.0005 FIRE: 1 16:37:21 -2862.990616* 0.0004 FIRE: 2 16:37:21 -2862.990617* 0.0004 FIRE: 3 16:37:21 -2862.990617* 0.0003 FIRE: 4 16:37:21 -2862.990618* 0.0003 FIRE: 5 16:37:21 -2862.990619* 0.0002 FIRE: 6 16:37:21 -2862.990620* 0.0002 FIRE: 7 16:37:21 -2862.990620* 0.0002 FIRE: 8 16:37:21 -2862.990621* 0.0002 FIRE: 9 16:37:21 -2862.990621* 0.0003 FIRE: 10 16:37:21 -2862.990622* 0.0003 FIRE: 11 16:37:21 -2862.990622* 0.0003 FIRE: 12 16:37:21 -2862.990623* 0.0002 FIRE: 13 16:37:21 -2862.990624* 0.0002 FIRE: 14 16:37:21 -2862.990624* 0.0002 FIRE: 15 16:37:21 -2862.990624* 0.0002 FIRE: 16 16:37:21 -2862.990624* 0.0002 FIRE: 17 16:37:21 -2862.990624* 0.0002 FIRE: 18 16:37:21 -2862.990624* 0.0002 FIRE: 19 16:37:21 -2862.990624* 0.0001 FIRE: 20 16:37:21 -2862.990624* 0.0001 Optimization terminated successfully. Current function value: 0.717138 Iterations: 257 Function evaluations: 536 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.7171382500723666 Vacancy Formation Energy (unrelaxed): 0.7354007637413815 Unrelaxed Cell Volume: 14346.393913283455 Relaxed Cell Volume: 14342.073716749348 Relaxation Volume: 4.320196534106799 Relaxed Cell Vector: [24.296138439868198, -3.8009907781546783e-06, 24.29614285918524, 5.823750437897227e-06, 1.4092722755827777e-05, 24.296140636847916] Unrelaxed Cell Vector: [24.298581272363663, 0.0, 24.298581272363663, 0.0, 0.0, 24.298581272363663] Relaxed Cell: [[ 2.42961384e+01 0.00000000e+00 0.00000000e+00] [-3.80099078e-06 2.42961429e+01 0.00000000e+00] [ 5.82375044e-06 1.40927228e-05 2.42961406e+01]] Unrelaxed Cell: [[24.29858127 0. 0. ] [ 0. 24.29858127 0. ] [ 0. 0. 24.29858127]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.735400763749567, 0.7354007637520681, 0.7354007637413815] Formation Energy By Size: [0.7170041020051485, 0.7170956594577547, 0.7171382500723666] Relaxation Volume By Size: [4.313525209165164, 4.3254161941076745, 4.320196534106799] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.73540076 0.73540076] Fitting Results: (array([ 7.35400764e-01, -3.28020631e-10]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.7170041 0.71709566] Fitting Results: (array([ 0.71719172, -0.01200753]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [4.31352521 4.32541619] Fitting Results: (array([ 4.33789198, -1.55947344]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with data beginning 1 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.73540076 0.73540076] Fitting Results: (array([7.35400764e-01, 3.17077239e-09]), 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: [0.71709566 0.71713825] Fitting Results: (array([ 0.71719675, -0.01263678]), 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: [4.32541619 4.32019653] Fitting Results: (array([4.31302667, 1.54869033]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 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: [0.73540076 0.73540076 0.73540076] Fitting Results: (array([7.35400764e-01, 5.61708012e-10]), array([4.24619288e-23]), 2, array([1.73212763, 0.00796621])) 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: [0.7170041 0.71709566 0.71713825] Fitting Results: (array([ 0.71719393, -0.01216755]), array([1.37342881e-12]), 2, array([1.73212763, 0.00796621])) 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: [4.31352521 4.32541619 4.32019653] Fitting Results: (array([ 4.32695594, -0.76907381]), array([3.35104238e-05]), 2, array([1.73212763, 0.00796621])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [0.73540076 0.73540076 0.73540076] Fitting Results: (array([ 7.35400764e-01, 1.83450564e-08, -6.17375383e-08]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [0.7170041 0.71709566 0.71713825] Fitting Results: (array([ 0.71720082, -0.01536583, 0.01110331]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [4.31352521 4.32541619 4.32019653] Fitting Results: (array([ 4.29293682, 15.02898183, -54.84529926]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [0.73540076 0.73540076 0.73540076] Fitting Results: (array([ 7.35400764e-01, 9.94785552e-09, -1.19339044e-07]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [0.7170041 0.71709566 0.71713825] Fitting Results: (array([ 0.71719964, -0.01385562, 0.02146277]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [4.31352521 4.32541619 4.32019653] Fitting Results: (array([ 4.29878761, 7.56922543, -106.01630282]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [0.73540076 0.73540076 0.73540076] Fitting Results: (array([ 7.35400764e-01, 7.18952127e-09, -3.18202750e-07]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [0.7170041 0.71709566 0.71713825] Fitting Results: (array([ 0.71719887, -0.01335954, 0.05722781]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [4.31352521 4.32541619 4.32019653] Fitting Results: (array([ 4.30255707, 5.11882538, -282.67931505]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) [Fitting Results Summary] Sizes: [4, 5, 6] 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: [[0.7354007637546919, 0.7354007637267023], [0.7354007637423817], [0.7354007637040881], [0.7354007637106742], [0.7354007637149167]] Formation Energy Fits By Size: [[0.7171917197358986, 0.7171967536638665], [0.7171939337128677], [0.7172008208109666], [0.7171996363313867], [0.7171988732124844]] Relaxation Volume Fits By Size: [[4.337891981588339, 4.313026671468234], [4.326955944306255], [4.292936818258611], [4.2987876075974505], [4.302557067207134]] [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" 0.7354007637267023 "source-unit" "eV" "source-std-uncert-value" 8.420493486513249e-06 } "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" [ "fcc" ] } "host-a" { "source-value" 4.049763545393944 "source-unit" "angstrom" } "host-b" { "source-value" 4.049763545393944 "source-unit" "angstrom" } "host-c" { "source-value" 4.049763545393944 "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" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.318317222046561 "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" 4.049763545393944 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.049763545393944 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.049763545393944 "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" [ "Al" ] } } { "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" 0.7171967536638665 "source-unit" "eV" "source-std-uncert-value" 9.351277778453821e-06 } "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" [ "fcc" ] } "host-a" { "source-value" 4.049763545393944 "source-unit" "angstrom" } "host-b" { "source-value" 4.049763545393944 "source-unit" "angstrom" } "host-c" { "source-value" 4.049763545393944 "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" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.318317222046561 "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" 4.049763545393944 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.049763545393944 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.049763545393944 "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" [ "Al" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 4.313026671468234 "source-unit" "angstrom^3" "source-std-uncert-value" 0.020228235811197887 } "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" [ "fcc" ] } "host-a" { "source-value" 4.049763545393944 "source-unit" "angstrom" } "host-b" { "source-value" 4.049763545393944 "source-unit" "angstrom" } "host-c" { "source-value" 4.049763545393944 "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" [ "Al" ] } } ]