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_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_005 [4.051526293158533] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.20610517 0. 0. ] [ 0. 16.20610517 0. ] [ 0. 0. 16.20610517]] Unrelaxed Cell Vector: [16.206105172634132, 0.0, 16.206105172634132, 0.0, 0.0, 16.206105172634132] Unrelaxed Cell Energy: -860.7173938876552 Energy of Unrelaxed Cell With Vacancy: -860.7173938876552 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:37 -856.067455* 0.1615 FIRE: 1 16:41:37 -856.071188* 0.1479 FIRE: 2 16:41:37 -856.077372* 0.1219 FIRE: 3 16:41:37 -856.083945* 0.0861 FIRE: 4 16:41:37 -856.088861* 0.0438 FIRE: 5 16:41:37 -856.090945* 0.0285 FIRE: 6 16:41:37 -856.090571* 0.0366 FIRE: 7 16:41:37 -856.090692* 0.0355 FIRE: 8 16:41:37 -856.090922* 0.0334 FIRE: 9 16:41:37 -856.091235* 0.0303 FIRE: 10 16:41:37 -856.091598* 0.0262 FIRE: 11 16:41:37 -856.091973* 0.0214 FIRE: 12 16:41:37 -856.092322* 0.0159 FIRE: 13 16:41:37 -856.092611* 0.0105 FIRE: 14 16:41:37 -856.092831* 0.0065 FIRE: 15 16:41:37 -856.092939* 0.0047 FIRE: 16 16:41:37 -856.092925* 0.0112 FIRE: 17 16:41:37 -856.092929* 0.0111 FIRE: 18 16:41:37 -856.092938* 0.0108 FIRE: 19 16:41:37 -856.092950* 0.0105 FIRE: 20 16:41:37 -856.092965* 0.0100 FIRE: 21 16:41:37 -856.092982* 0.0094 FIRE: 22 16:41:37 -856.093001* 0.0088 FIRE: 23 16:41:37 -856.093021* 0.0080 FIRE: 24 16:41:37 -856.093043* 0.0071 FIRE: 25 16:41:37 -856.093066* 0.0060 FIRE: 26 16:41:37 -856.093088* 0.0047 FIRE: 27 16:41:37 -856.093107* 0.0032 FIRE: 28 16:41:37 -856.093122* 0.0024 FIRE: 29 16:41:37 -856.093131* 0.0029 FIRE: 30 16:41:37 -856.093137* 0.0034 FIRE: 31 16:41:37 -856.093141* 0.0037 FIRE: 32 16:41:37 -856.093147* 0.0036 FIRE: 33 16:41:37 -856.093157* 0.0036 FIRE: 34 16:41:37 -856.093168* 0.0031 FIRE: 35 16:41:37 -856.093173* 0.0020 FIRE: 36 16:41:37 -856.093173* 0.0020 FIRE: 37 16:41:37 -856.093174* 0.0019 FIRE: 38 16:41:37 -856.093175* 0.0017 FIRE: 39 16:41:37 -856.093176* 0.0016 FIRE: 40 16:41:37 -856.093177* 0.0014 FIRE: 41 16:41:37 -856.093178* 0.0011 FIRE: 42 16:41:37 -856.093179* 0.0009 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.262036 Iterations: 232 Function evaluations: 449 Current VFE: 1.2620362604028514 Energy of Supercell: -860.7173938876552 Unrelaxed Cell Volume: 4256.336536220122 Current Relaxed Cell Volume: 4256.226351270233 Current Relaxation Volume: 0.11018494988911698 Current Cell: [[ 1.62059649e+01 0.00000000e+00 0.00000000e+00] [-2.60910352e-07 1.62059659e+01 0.00000000e+00] [ 3.29866941e-07 -2.19285385e-07 1.62059651e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:39 -856.093180* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.262036 Iterations: 101 Function evaluations: 273 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:40 -856.093180* 0.0009 FIRE: 1 16:41:40 -856.093181* 0.0008 FIRE: 2 16:41:40 -856.093181* 0.0007 FIRE: 3 16:41:40 -856.093182* 0.0005 FIRE: 4 16:41:40 -856.093183* 0.0004 FIRE: 5 16:41:40 -856.093184* 0.0003 FIRE: 6 16:41:40 -856.093184* 0.0002 FIRE: 7 16:41:40 -856.093185* 0.0002 FIRE: 8 16:41:40 -856.093185* 0.0002 FIRE: 9 16:41:40 -856.093185* 0.0002 FIRE: 10 16:41:40 -856.093185* 0.0002 FIRE: 11 16:41:40 -856.093185* 0.0002 FIRE: 12 16:41:40 -856.093185* 0.0002 FIRE: 13 16:41:40 -856.093185* 0.0001 FIRE: 14 16:41:40 -856.093185* 0.0001 FIRE: 15 16:41:40 -856.093185* 0.0001 FIRE: 16 16:41:40 -856.093185* 0.0000 FIRE: 17 16:41:40 -856.093185* 0.0000 FIRE: 18 16:41:40 -856.093185* 0.0000 FIRE: 19 16:41:40 -856.093185* 0.0001 FIRE: 20 16:41:40 -856.093185* 0.0000 Optimization terminated successfully. Current function value: 1.262032 Iterations: 173 Function evaluations: 415 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.262031563765163 Vacancy Formation Energy (unrelaxed): 1.2877610902168044 Unrelaxed Cell Volume: 4256.336536220122 Relaxed Cell Volume: 4256.226351270233 Relaxation Volume: 0.11018494988911698 Relaxed Cell Vector: [16.205969839245125, -2.611903406143143e-07, 16.20596970592026, 3.370737487528027e-07, -2.1862432193714083e-07, 16.20597006603618] Unrelaxed Cell Vector: [16.206105172634132, 0.0, 16.206105172634132, 0.0, 0.0, 16.206105172634132] Relaxed Cell: [[ 1.62059698e+01 0.00000000e+00 0.00000000e+00] [-2.61190341e-07 1.62059697e+01 0.00000000e+00] [ 3.37073749e-07 -2.18624322e-07 1.62059701e+01]] Unrelaxed Cell: [[16.20610517 0. 0. ] [ 0. 16.20610517 0. ] [ 0. 0. 16.20610517]] Supercell Size: 5 Unrelaxed Cell: [[20.25763147 0. 0. ] [ 0. 20.25763147 0. ] [ 0. 0. 20.25763147]] Unrelaxed Cell Vector: [20.257631465792663, 0.0, 20.257631465792663, 0.0, 0.0, 20.257631465792663] Unrelaxed Cell Energy: -1681.0886599369187 Energy of Unrelaxed Cell With Vacancy: -1681.0886599369187 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:41 -1676.438722* 0.1615 FIRE: 1 16:41:41 -1676.442454* 0.1479 FIRE: 2 16:41:41 -1676.448638* 0.1219 FIRE: 3 16:41:41 -1676.455211* 0.0861 FIRE: 4 16:41:41 -1676.460127* 0.0438 FIRE: 5 16:41:41 -1676.462212* 0.0285 FIRE: 6 16:41:41 -1676.461840* 0.0366 FIRE: 7 16:41:41 -1676.461961* 0.0355 FIRE: 8 16:41:41 -1676.462191* 0.0334 FIRE: 9 16:41:41 -1676.462505* 0.0302 FIRE: 10 16:41:41 -1676.462869* 0.0262 FIRE: 11 16:41:41 -1676.463246* 0.0214 FIRE: 12 16:41:41 -1676.463597* 0.0159 FIRE: 13 16:41:41 -1676.463887* 0.0105 FIRE: 14 16:41:41 -1676.464109* 0.0066 FIRE: 15 16:41:41 -1676.464219* 0.0047 FIRE: 16 16:41:41 -1676.464206* 0.0112 FIRE: 17 16:41:41 -1676.464211* 0.0111 FIRE: 18 16:41:41 -1676.464219* 0.0108 FIRE: 19 16:41:41 -1676.464231* 0.0105 FIRE: 20 16:41:41 -1676.464246* 0.0100 FIRE: 21 16:41:41 -1676.464264* 0.0094 FIRE: 22 16:41:41 -1676.464284* 0.0088 FIRE: 23 16:41:41 -1676.464304* 0.0080 FIRE: 24 16:41:41 -1676.464327* 0.0071 FIRE: 25 16:41:41 -1676.464351* 0.0060 FIRE: 26 16:41:41 -1676.464375* 0.0047 FIRE: 27 16:41:41 -1676.464397* 0.0032 FIRE: 28 16:41:41 -1676.464415* 0.0024 FIRE: 29 16:41:41 -1676.464429* 0.0029 FIRE: 30 16:41:41 -1676.464439* 0.0034 FIRE: 31 16:41:41 -1676.464450* 0.0037 FIRE: 32 16:41:41 -1676.464463* 0.0036 FIRE: 33 16:41:41 -1676.464478* 0.0035 FIRE: 34 16:41:41 -1676.464494* 0.0029 FIRE: 35 16:41:41 -1676.464503* 0.0017 FIRE: 36 16:41:41 -1676.464498* 0.0015 FIRE: 37 16:41:41 -1676.464498* 0.0015 FIRE: 38 16:41:41 -1676.464499* 0.0014 FIRE: 39 16:41:41 -1676.464501* 0.0013 FIRE: 40 16:41:41 -1676.464503* 0.0011 FIRE: 41 16:41:41 -1676.464504* 0.0010 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.261978 Iterations: 171 Function evaluations: 372 Current VFE: 1.2619777692200387 Energy of Supercell: -1681.0886599369187 Unrelaxed Cell Volume: 8313.157297304931 Current Relaxed Cell Volume: 8313.045639838794 Current Relaxation Volume: 0.11165746613733063 Current Cell: [[ 2.02575411e+01 0.00000000e+00 0.00000000e+00] [ 7.14254283e-08 2.02575400e+01 0.00000000e+00] [-2.03320739e-07 2.67076552e-07 2.02575412e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:44 -1676.464505* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.261978 Iterations: 123 Function evaluations: 293 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:45 -1676.464505* 0.0010 FIRE: 1 16:41:45 -1676.464506* 0.0009 FIRE: 2 16:41:45 -1676.464507* 0.0008 FIRE: 3 16:41:45 -1676.464508* 0.0006 FIRE: 4 16:41:45 -1676.464510* 0.0005 FIRE: 5 16:41:45 -1676.464511* 0.0004 FIRE: 6 16:41:45 -1676.464512* 0.0004 FIRE: 7 16:41:45 -1676.464513* 0.0002 FIRE: 8 16:41:45 -1676.464514* 0.0002 FIRE: 9 16:41:45 -1676.464514* 0.0002 FIRE: 10 16:41:45 -1676.464514* 0.0002 FIRE: 11 16:41:45 -1676.464514* 0.0002 FIRE: 12 16:41:45 -1676.464514* 0.0002 FIRE: 13 16:41:45 -1676.464514* 0.0002 FIRE: 14 16:41:45 -1676.464514* 0.0001 FIRE: 15 16:41:45 -1676.464514* 0.0001 FIRE: 16 16:41:45 -1676.464514* 0.0001 FIRE: 17 16:41:45 -1676.464514* 0.0001 FIRE: 18 16:41:45 -1676.464514* 0.0001 FIRE: 19 16:41:45 -1676.464514* 0.0001 FIRE: 20 16:41:45 -1676.464514* 0.0000 Optimization terminated successfully. Current function value: 1.261968 Iterations: 193 Function evaluations: 445 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.2619684572762253 Vacancy Formation Energy (unrelaxed): 1.2877610902176002 Unrelaxed Cell Volume: 8313.157297304931 Relaxed Cell Volume: 8313.045639838794 Relaxation Volume: 0.11165746613733063 Relaxed Cell Vector: [20.257543179282294, 7.416553558172435e-08, 20.257543728595056, -2.1063821475788635e-07, 2.658913370253e-07, 20.257543666313836] Unrelaxed Cell Vector: [20.257631465792663, 0.0, 20.257631465792663, 0.0, 0.0, 20.257631465792663] Relaxed Cell: [[ 2.02575432e+01 0.00000000e+00 0.00000000e+00] [ 7.41655356e-08 2.02575437e+01 0.00000000e+00] [-2.10638215e-07 2.65891337e-07 2.02575437e+01]] Unrelaxed Cell: [[20.25763147 0. 0. ] [ 0. 20.25763147 0. ] [ 0. 0. 20.25763147]] Supercell Size: 6 Unrelaxed Cell: [[24.30915776 0. 0. ] [ 0. 24.30915776 0. ] [ 0. 0. 24.30915776]] Unrelaxed Cell Vector: [24.309157758951198, 0.0, 24.309157758951198, 0.0, 0.0, 24.309157758951198] Unrelaxed Cell Energy: -2904.9212043715984 Energy of Unrelaxed Cell With Vacancy: -2904.9212043715984 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:48 -2900.271266* 0.1615 FIRE: 1 16:41:48 -2900.274998* 0.1479 FIRE: 2 16:41:48 -2900.281183* 0.1219 FIRE: 3 16:41:48 -2900.287755* 0.0861 FIRE: 4 16:41:48 -2900.292672* 0.0438 FIRE: 5 16:41:48 -2900.294756* 0.0285 FIRE: 6 16:41:48 -2900.294384* 0.0366 FIRE: 7 16:41:48 -2900.294506* 0.0355 FIRE: 8 16:41:48 -2900.294735* 0.0334 FIRE: 9 16:41:48 -2900.295049* 0.0302 FIRE: 10 16:41:48 -2900.295413* 0.0262 FIRE: 11 16:41:48 -2900.295790* 0.0214 FIRE: 12 16:41:48 -2900.296141* 0.0159 FIRE: 13 16:41:48 -2900.296432* 0.0105 FIRE: 14 16:41:48 -2900.296654* 0.0066 FIRE: 15 16:41:48 -2900.296764* 0.0047 FIRE: 16 16:41:48 -2900.296752* 0.0112 FIRE: 17 16:41:48 -2900.296756* 0.0111 FIRE: 18 16:41:48 -2900.296765* 0.0108 FIRE: 19 16:41:48 -2900.296777* 0.0105 FIRE: 20 16:41:48 -2900.296792* 0.0100 FIRE: 21 16:41:48 -2900.296810* 0.0094 FIRE: 22 16:41:48 -2900.296829* 0.0088 FIRE: 23 16:41:48 -2900.296850* 0.0080 FIRE: 24 16:41:48 -2900.296873* 0.0071 FIRE: 25 16:41:48 -2900.296897* 0.0060 FIRE: 26 16:41:48 -2900.296921* 0.0047 FIRE: 27 16:41:48 -2900.296942* 0.0032 FIRE: 28 16:41:48 -2900.296961* 0.0024 FIRE: 29 16:41:48 -2900.296975* 0.0029 FIRE: 30 16:41:48 -2900.296985* 0.0034 FIRE: 31 16:41:48 -2900.296996* 0.0037 FIRE: 32 16:41:48 -2900.297009* 0.0036 FIRE: 33 16:41:48 -2900.297025* 0.0035 FIRE: 34 16:41:48 -2900.297042* 0.0030 FIRE: 35 16:41:48 -2900.297053* 0.0018 FIRE: 36 16:41:48 -2900.297051* 0.0015 FIRE: 37 16:41:48 -2900.297052* 0.0015 FIRE: 38 16:41:48 -2900.297053* 0.0014 FIRE: 39 16:41:48 -2900.297054* 0.0013 FIRE: 40 16:41:48 -2900.297056* 0.0011 FIRE: 41 16:41:48 -2900.297058* 0.0010 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.261969 Iterations: 169 Function evaluations: 369 Current VFE: 1.2619688064023649 Energy of Supercell: -2904.9212043715984 Unrelaxed Cell Volume: 14365.135809742935 Current Relaxed Cell Volume: 14365.024737839387 Current Relaxation Volume: 0.1110719035477814 Current Cell: [[ 2.43090948e+01 0.00000000e+00 0.00000000e+00] [-1.25336294e-06 2.43090955e+01 0.00000000e+00] [-7.85354013e-09 -5.75730759e-07 2.43090951e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:51 -2900.297058* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.261969 Iterations: 119 Function evaluations: 280 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:54 -2900.297058* 0.0010 FIRE: 1 16:41:54 -2900.297059* 0.0009 FIRE: 2 16:41:54 -2900.297060* 0.0008 FIRE: 3 16:41:54 -2900.297062* 0.0006 FIRE: 4 16:41:54 -2900.297064* 0.0004 FIRE: 5 16:41:54 -2900.297066* 0.0004 FIRE: 6 16:41:54 -2900.297067* 0.0003 FIRE: 7 16:41:54 -2900.297068* 0.0002 FIRE: 8 16:41:54 -2900.297069* 0.0002 FIRE: 9 16:41:54 -2900.297069* 0.0002 FIRE: 10 16:41:54 -2900.297069* 0.0002 FIRE: 11 16:41:54 -2900.297069* 0.0002 FIRE: 12 16:41:54 -2900.297069* 0.0002 FIRE: 13 16:41:54 -2900.297069* 0.0002 FIRE: 14 16:41:54 -2900.297069* 0.0002 FIRE: 15 16:41:54 -2900.297069* 0.0002 FIRE: 16 16:41:54 -2900.297069* 0.0002 FIRE: 17 16:41:54 -2900.297069* 0.0001 FIRE: 18 16:41:54 -2900.297069* 0.0001 FIRE: 19 16:41:54 -2900.297069* 0.0001 FIRE: 20 16:41:54 -2900.297069* 0.0001 Optimization terminated successfully. Current function value: 1.261958 Iterations: 165 Function evaluations: 413 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.2619577089676568 Vacancy Formation Energy (unrelaxed): 1.2877610902214656 Unrelaxed Cell Volume: 14365.135809742935 Relaxed Cell Volume: 14365.024737839387 Relaxation Volume: 0.1110719035477814 Relaxed Cell Vector: [24.309096998213803, -1.2776708763615152e-06, 24.309096443456454, -7.97336019675914e-09, -5.907694940511175e-07, 24.309097236603478] Unrelaxed Cell Vector: [24.309157758951198, 0.0, 24.309157758951198, 0.0, 0.0, 24.309157758951198] Relaxed Cell: [[ 2.43090970e+01 0.00000000e+00 0.00000000e+00] [-1.27767088e-06 2.43090964e+01 0.00000000e+00] [-7.97336020e-09 -5.90769494e-07 2.43090972e+01]] Unrelaxed Cell: [[24.30915776 0. 0. ] [ 0. 24.30915776 0. ] [ 0. 0. 24.30915776]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.2877610902168044, 1.2877610902176002, 1.2877610902214656] Formation Energy By Size: [1.262031563765163, 1.2619684572762253, 1.2619577089676568] Relaxation Volume By Size: [0.11018494988911698, 0.11165746613733063, 0.1110719035477814] [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: [1.28776109 1.28776109] Fitting Results: (array([ 1.28776109e+00, -1.04398284e-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: [1.26203156 1.26196846] Fitting Results: (array([1.26190225, 0.00827626]), 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: [0.11018495 0.11165747] Fitting Results: (array([ 0.1132024 , -0.19311689]), 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: [1.28776109 1.28776109] Fitting Results: (array([ 1.28776109e+00, -1.14692666e-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: [1.26196846 1.26195771] Fitting Results: (array([1.26194294, 0.00318906]), 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: [0.11165747 0.1110719 ] Fitting Results: (array([0.11026756, 0.17373835]), 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: [1.28776109 1.28776109 1.28776109] Fitting Results: (array([ 1.28776109e+00, -3.69454409e-10]), array([3.7699876e-24]), 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: [1.26203156 1.26196846 1.26195771] Fitting Results: (array([1.26192015, 0.0069826 ]), array([8.97697765e-11]), 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: [0.11018495 0.11165747 0.1110719 ] Fitting Results: (array([ 0.11191163, -0.09982636]), array([4.66833032e-07]), 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: [1.28776109 1.28776109 1.28776109] Fitting Results: (array([ 1.28776109e+00, -5.66832897e-09, 1.83958310e-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: [1.26203156 1.26196846 1.26195771] Fitting Results: (array([ 1.26197583, -0.01887444, 0.08976655]), 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: [0.11018495 0.11165747 0.1110719 ] Fitting Results: (array([ 0.10789636, 1.76481137, -6.47336714]), 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: [1.28776109 1.28776109 1.28776109] Fitting Results: (array([ 1.28776109e+00, -3.16622906e-09, 3.55592551e-08]), 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: [1.26203156 1.26196846 1.26195771] Fitting Results: (array([ 1.26196625, -0.00666489, 0.17351929]), 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: [0.11018495 0.11165747 0.1110719 ] Fitting Results: (array([ 0.10858693, 0.88433953, -12.51305874]), 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: [1.28776109 1.28776109 1.28776109] Fitting Results: (array([ 1.28776109e+00, -2.34433284e-09, 9.48143410e-08]), 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: [1.26203156 1.26196846 1.26195771] Fitting Results: (array([ 1.26196008, -0.00265426, 0.46266766]), 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: [0.11018495 0.11165747 0.1110719 ] Fitting Results: (array([ 0.10903184, 0.59511986, -33.36451828]), 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: [[1.2877610902184347, 1.2877610902267755], [1.2877610902221028], [1.287761090233514], [1.2877610902315515], [1.2877610902302865]] Formation Energy Fits By Size: [[1.2619022471894703, 1.2619429448075352], [1.2619201464501797], [1.2619758263267664], [1.261966250206914], [1.2619600806467197]] Relaxation Volume Fits By Size: [[0.1132024012174236, 0.11026755933136764], [0.1119116254286681], [0.10789636257574628], [0.10858692873137317], [0.10903183643197562]] [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" 1.2877610902267755 "source-unit" "eV" "source-std-uncert-value" 1.1097434708064839e-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" [ "fcc" ] } "host-a" { "source-value" 4.051526293158533 "source-unit" "angstrom" } "host-b" { "source-value" 4.051526293158533 "source-unit" "angstrom" } "host-c" { "source-value" 4.051526293158533 "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" 3.3621773198741933 "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" 4.051526293158533 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.051526293158533 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.051526293158533 "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" 1.2619429448075352 "source-unit" "eV" "source-std-uncert-value" 3.47037082175864e-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" [ "fcc" ] } "host-a" { "source-value" 4.051526293158533 "source-unit" "angstrom" } "host-b" { "source-value" 4.051526293158533 "source-unit" "angstrom" } "host-c" { "source-value" 4.051526293158533 "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" 3.3621773198741933 "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" 4.051526293158533 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.051526293158533 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.051526293158533 "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" 0.11026755933136764 "source-unit" "angstrom^3" "source-std-uncert-value" 0.003957323544581288 } "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" 4.051526293158533 "source-unit" "angstrom" } "host-b" { "source-value" 4.051526293158533 "source-unit" "angstrom" } "host-c" { "source-value" 4.051526293158533 "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" ] } } ]