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: Au fcc EAM_QuinticClampedSpline_Kim_2021_PtAu__MO_463728687265_000 [4.153700065612796] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.61480026 0. 0. ] [ 0. 16.61480026 0. ] [ 0. 0. 16.61480026]] Unrelaxed Cell Vector: [16.614800262451183, 0.0, 16.614800262451183, 0.0, 0.0, 16.614800262451183] Unrelaxed Cell Energy: -776.4661843711443 Energy of Unrelaxed Cell With Vacancy: -776.4661843711443 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:06 -772.689537* 0.0709 FIRE: 1 13:31:06 -772.691004* 0.0690 FIRE: 2 13:31:06 -772.693722* 0.0652 FIRE: 3 13:31:06 -772.697295* 0.0595 FIRE: 4 13:31:06 -772.701225* 0.0519 FIRE: 5 13:31:06 -772.705000* 0.0426 FIRE: 6 13:31:06 -772.708185* 0.0316 FIRE: 7 13:31:06 -772.710497* 0.0193 FIRE: 8 13:31:06 -772.711938* 0.0190 FIRE: 9 13:31:06 -772.712346* 0.0240 FIRE: 10 13:31:06 -772.712391* 0.0235 FIRE: 11 13:31:06 -772.712477* 0.0225 FIRE: 12 13:31:06 -772.712597* 0.0211 FIRE: 13 13:31:06 -772.712743* 0.0192 FIRE: 14 13:31:06 -772.712905* 0.0169 FIRE: 15 13:31:06 -772.713069* 0.0143 FIRE: 16 13:31:06 -772.713225* 0.0115 FIRE: 17 13:31:06 -772.713376* 0.0081 FIRE: 18 13:31:06 -772.713503* 0.0043 FIRE: 19 13:31:06 -772.713588* 0.0023 FIRE: 20 13:31:06 -772.713616* 0.0037 FIRE: 21 13:31:06 -772.713617* 0.0037 FIRE: 22 13:31:06 -772.713620* 0.0035 FIRE: 23 13:31:06 -772.713624* 0.0034 FIRE: 24 13:31:06 -772.713628* 0.0032 FIRE: 25 13:31:06 -772.713633* 0.0029 FIRE: 26 13:31:06 -772.713639* 0.0026 FIRE: 27 13:31:06 -772.713645* 0.0023 FIRE: 28 13:31:06 -772.713652* 0.0020 FIRE: 29 13:31:06 -772.713659* 0.0017 FIRE: 30 13:31:06 -772.713665* 0.0013 FIRE: 31 13:31:06 -772.713671* 0.0011 FIRE: 32 13:31:06 -772.713676* 0.0012 FIRE: 33 13:31:06 -772.713679* 0.0013 FIRE: 34 13:31:06 -772.713681* 0.0016 FIRE: 35 13:31:06 -772.713683* 0.0020 FIRE: 36 13:31:06 -772.713684* 0.0020 FIRE: 37 13:31:06 -772.713685* 0.0018 FIRE: 38 13:31:06 -772.713686* 0.0012 FIRE: 39 13:31:06 -772.713686* 0.0012 FIRE: 40 13:31:06 -772.713687* 0.0011 FIRE: 41 13:31:06 -772.713687* 0.0010 FIRE: 42 13:31:06 -772.713688* 0.0009 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.716336 Iterations: 315 Function evaluations: 605 Current VFE: 0.716335855519219 Energy of Supercell: -776.4661843711443 Unrelaxed Cell Volume: 4586.541992783988 Current Relaxed Cell Volume: 4580.948483740039 Current Relaxation Volume: 5.59350904394887 Current Cell: [[1.66080438e+01 0.00000000e+00 0.00000000e+00] [3.28517007e-05 1.66080436e+01 0.00000000e+00] [5.78914904e-05 7.65264240e-05 1.66080426e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:10 -772.716777* 0.0023 FIRE: 1 13:31:10 -772.716778* 0.0021 FIRE: 2 13:31:10 -772.716780* 0.0019 FIRE: 3 13:31:10 -772.716782* 0.0016 FIRE: 4 13:31:10 -772.716784* 0.0011 FIRE: 5 13:31:10 -772.716785* 0.0007 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.716328 Iterations: 348 Function evaluations: 624 Current VFE: 0.7163278289235677 Energy of Supercell: -776.4661843711443 Unrelaxed Cell Volume: 4586.541992783988 Current Relaxed Cell Volume: 4580.938947056386 Current Relaxation Volume: 5.603045727601966 Current Cell: [[ 1.66080319e+01 0.00000000e+00 0.00000000e+00] [-4.50824685e-07 1.66080319e+01 0.00000000e+00] [ 2.05756551e-07 5.03555288e-07 1.66080316e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:14 -772.716786* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.716328 Iterations: 96 Function evaluations: 266 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:16 -772.716786* 0.0007 FIRE: 1 13:31:16 -772.716786* 0.0006 FIRE: 2 13:31:16 -772.716786* 0.0006 FIRE: 3 13:31:16 -772.716786* 0.0005 FIRE: 4 13:31:16 -772.716786* 0.0004 FIRE: 5 13:31:16 -772.716786* 0.0003 FIRE: 6 13:31:16 -772.716787* 0.0002 FIRE: 7 13:31:16 -772.716787* 0.0001 FIRE: 8 13:31:16 -772.716787* 0.0001 FIRE: 9 13:31:16 -772.716787* 0.0001 FIRE: 10 13:31:16 -772.716787* 0.0001 FIRE: 11 13:31:16 -772.716787* 0.0001 FIRE: 12 13:31:16 -772.716787* 0.0001 FIRE: 13 13:31:16 -772.716787* 0.0001 FIRE: 14 13:31:16 -772.716787* 0.0001 FIRE: 15 13:31:16 -772.716787* 0.0001 FIRE: 16 13:31:16 -772.716787* 0.0000 FIRE: 17 13:31:16 -772.716787* 0.0000 FIRE: 18 13:31:16 -772.716787* 0.0000 FIRE: 19 13:31:16 -772.716787* 0.0000 FIRE: 20 13:31:16 -772.716787* 0.0000 Optimization terminated successfully. Current function value: 0.716327 Iterations: 192 Function evaluations: 449 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.7163266545539955 Vacancy Formation Energy (unrelaxed): 0.7435765381732153 Unrelaxed Cell Volume: 4586.541992783988 Relaxed Cell Volume: 4580.938947056386 Relaxation Volume: 5.603045727601966 Relaxed Cell Vector: [16.60802611984128, -4.598267567503435e-07, 16.60802608227024, 2.1156255943767242e-07, 4.96671393290458e-07, 16.60802620142215] Unrelaxed Cell Vector: [16.614800262451183, 0.0, 16.614800262451183, 0.0, 0.0, 16.614800262451183] Relaxed Cell: [[ 1.66080261e+01 0.00000000e+00 0.00000000e+00] [-4.59826757e-07 1.66080261e+01 0.00000000e+00] [ 2.11562559e-07 4.96671393e-07 1.66080262e+01]] Unrelaxed Cell: [[16.61480026 0. 0. ] [ 0. 16.61480026 0. ] [ 0. 0. 16.61480026]] Supercell Size: 5 Unrelaxed Cell: [[20.76850033 0. 0. ] [ 0. 20.76850033 0. ] [ 0. 0. 20.76850033]] Unrelaxed Cell Vector: [20.76850032806398, 0.0, 20.76850032806398, 0.0, 0.0, 20.76850032806398] Unrelaxed Cell Energy: -1516.5355163502188 Energy of Unrelaxed Cell With Vacancy: -1516.5355163502188 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:27 -1512.758869* 0.0709 FIRE: 1 13:31:27 -1512.760336* 0.0690 FIRE: 2 13:31:27 -1512.763054* 0.0652 FIRE: 3 13:31:27 -1512.766628* 0.0595 FIRE: 4 13:31:27 -1512.770562* 0.0519 FIRE: 5 13:31:27 -1512.774345* 0.0426 FIRE: 6 13:31:28 -1512.777550* 0.0317 FIRE: 7 13:31:28 -1512.779905* 0.0194 FIRE: 8 13:31:28 -1512.781441* 0.0188 FIRE: 9 13:31:28 -1512.782033* 0.0239 FIRE: 10 13:31:28 -1512.782085* 0.0234 FIRE: 11 13:31:28 -1512.782185* 0.0223 FIRE: 12 13:31:28 -1512.782328* 0.0209 FIRE: 13 13:31:28 -1512.782502* 0.0189 FIRE: 14 13:31:28 -1512.782697* 0.0166 FIRE: 15 13:31:28 -1512.782900* 0.0140 FIRE: 16 13:31:28 -1512.783099* 0.0111 FIRE: 17 13:31:28 -1512.783301* 0.0077 FIRE: 18 13:31:28 -1512.783490* 0.0039 FIRE: 19 13:31:28 -1512.783647* 0.0032 FIRE: 20 13:31:28 -1512.783760* 0.0040 FIRE: 21 13:31:28 -1512.783829* 0.0071 FIRE: 22 13:31:28 -1512.783867* 0.0091 FIRE: 23 13:31:28 -1512.783895* 0.0096 FIRE: 24 13:31:28 -1512.783902* 0.0094 FIRE: 25 13:31:28 -1512.783917* 0.0090 FIRE: 26 13:31:28 -1512.783936* 0.0084 FIRE: 27 13:31:28 -1512.783961* 0.0077 FIRE: 28 13:31:28 -1512.783988* 0.0068 FIRE: 29 13:31:28 -1512.784016* 0.0058 FIRE: 30 13:31:29 -1512.784042* 0.0047 FIRE: 31 13:31:29 -1512.784069* 0.0037 FIRE: 32 13:31:29 -1512.784091* 0.0028 FIRE: 33 13:31:29 -1512.784107* 0.0017 FIRE: 34 13:31:29 -1512.784112* 0.0015 FIRE: 35 13:31:29 -1512.784112* 0.0015 FIRE: 36 13:31:29 -1512.784113* 0.0015 FIRE: 37 13:31:29 -1512.784113* 0.0014 FIRE: 38 13:31:29 -1512.784114* 0.0013 FIRE: 39 13:31:29 -1512.784114* 0.0012 FIRE: 40 13:31:29 -1512.784115* 0.0012 FIRE: 41 13:31:29 -1512.784116* 0.0011 FIRE: 42 13:31:29 -1512.784117* 0.0010 FIRE: 43 13:31:29 -1512.784118* 0.0009 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.716745 Iterations: 305 Function evaluations: 569 Current VFE: 0.716745152177964 Energy of Supercell: -1516.5355163502188 Unrelaxed Cell Volume: 8958.089829656217 Current Relaxed Cell Volume: 8952.503811313587 Current Relaxation Volume: 5.586018342630268 Current Cell: [[2.07641815e+01 0.00000000e+00 0.00000000e+00] [2.26969485e-05 2.07641839e+01 0.00000000e+00] [5.45740200e-05 6.28854812e-05 2.07641822e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:05 -1512.785700* 0.0017 FIRE: 1 13:32:05 -1512.785701* 0.0017 FIRE: 2 13:32:05 -1512.785702* 0.0015 FIRE: 3 13:32:05 -1512.785704* 0.0013 FIRE: 4 13:32:05 -1512.785706* 0.0010 FIRE: 5 13:32:05 -1512.785708* 0.0007 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.716737 Iterations: 202 Function evaluations: 422 Current VFE: 0.7167370164697786 Energy of Supercell: -1516.5355163502188 Unrelaxed Cell Volume: 8958.089829656217 Current Relaxed Cell Volume: 8952.496734118715 Current Relaxation Volume: 5.59309553750245 Current Cell: [[2.07641767e+01 0.00000000e+00 0.00000000e+00] [4.03591051e-05 2.07641781e+01 0.00000000e+00] [5.80944827e-06 9.41812782e-06 2.07641764e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:28 -1512.785708* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.716737 Iterations: 176 Function evaluations: 373 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:42 -1512.785708* 0.0007 FIRE: 1 13:32:42 -1512.785709* 0.0007 FIRE: 2 13:32:42 -1512.785709* 0.0007 FIRE: 3 13:32:42 -1512.785710* 0.0006 FIRE: 4 13:32:42 -1512.785711* 0.0005 FIRE: 5 13:32:42 -1512.785712* 0.0004 FIRE: 6 13:32:42 -1512.785713* 0.0004 FIRE: 7 13:32:42 -1512.785714* 0.0003 FIRE: 8 13:32:42 -1512.785715* 0.0003 FIRE: 9 13:32:42 -1512.785716* 0.0002 FIRE: 10 13:32:42 -1512.785717* 0.0001 FIRE: 11 13:32:42 -1512.785717* 0.0001 FIRE: 12 13:32:42 -1512.785717* 0.0001 FIRE: 13 13:32:42 -1512.785717* 0.0001 FIRE: 14 13:32:42 -1512.785717* 0.0001 FIRE: 15 13:32:42 -1512.785717* 0.0001 FIRE: 16 13:32:42 -1512.785717* 0.0001 FIRE: 17 13:32:42 -1512.785717* 0.0001 FIRE: 18 13:32:42 -1512.785717* 0.0001 FIRE: 19 13:32:42 -1512.785717* 0.0001 FIRE: 20 13:32:42 -1512.785717* 0.0001 Optimization terminated successfully. Current function value: 0.716728 Iterations: 219 Function evaluations: 492 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.7167278130143586 Vacancy Formation Energy (unrelaxed): 0.7435765381710553 Unrelaxed Cell Volume: 8958.089829656217 Relaxed Cell Volume: 8952.496734118715 Relaxation Volume: 5.59309553750245 Relaxed Cell Vector: [20.764169769780427, 2.8185810877491347e-06, 20.76416935881233, 7.496342804382583e-06, 1.1886033029994598e-05, 20.76416997614729] Unrelaxed Cell Vector: [20.76850032806398, 0.0, 20.76850032806398, 0.0, 0.0, 20.76850032806398] Relaxed Cell: [[2.07641698e+01 0.00000000e+00 0.00000000e+00] [2.81858109e-06 2.07641694e+01 0.00000000e+00] [7.49634280e-06 1.18860330e-05 2.07641700e+01]] Unrelaxed Cell: [[20.76850033 0. 0. ] [ 0. 20.76850033 0. ] [ 0. 0. 20.76850033]] Supercell Size: 6 Unrelaxed Cell: [[24.92220039 0. 0. ] [ 0. 24.92220039 0. ] [ 0. 0. 24.92220039]] Unrelaxed Cell Vector: [24.922200393676775, 0.0, 24.922200393676775, 0.0, 0.0, 24.922200393676775] Unrelaxed Cell Energy: -2620.573372253419 Energy of Unrelaxed Cell With Vacancy: -2620.573372253419 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:46 -2616.796725* 0.0709 FIRE: 1 13:32:46 -2616.798192* 0.0690 FIRE: 2 13:32:46 -2616.800910* 0.0652 FIRE: 3 13:32:46 -2616.804484* 0.0595 FIRE: 4 13:32:46 -2616.808418* 0.0519 FIRE: 5 13:32:46 -2616.812201* 0.0426 FIRE: 6 13:32:46 -2616.815407* 0.0317 FIRE: 7 13:32:46 -2616.817764* 0.0194 FIRE: 8 13:32:46 -2616.819308* 0.0188 FIRE: 9 13:32:46 -2616.819920* 0.0239 FIRE: 10 13:32:46 -2616.819974* 0.0234 FIRE: 11 13:32:46 -2616.820078* 0.0224 FIRE: 12 13:32:46 -2616.820225* 0.0209 FIRE: 13 13:32:46 -2616.820406* 0.0189 FIRE: 14 13:32:46 -2616.820610* 0.0166 FIRE: 15 13:32:46 -2616.820823* 0.0140 FIRE: 16 13:32:46 -2616.821035* 0.0111 FIRE: 17 13:32:46 -2616.821254* 0.0077 FIRE: 18 13:32:46 -2616.821465* 0.0040 FIRE: 19 13:32:46 -2616.821650* 0.0034 FIRE: 20 13:32:46 -2616.821800* 0.0040 FIRE: 21 13:32:46 -2616.821913* 0.0072 FIRE: 22 13:32:46 -2616.822004* 0.0093 FIRE: 23 13:32:46 -2616.822092* 0.0098 FIRE: 24 13:32:46 -2616.822187* 0.0087 FIRE: 25 13:32:46 -2616.822281* 0.0073 FIRE: 26 13:32:46 -2616.822348* 0.0054 FIRE: 27 13:32:46 -2616.822357* 0.0023 FIRE: 28 13:32:46 -2616.822363* 0.0021 FIRE: 29 13:32:46 -2616.822375* 0.0019 FIRE: 30 13:32:46 -2616.822390* 0.0016 FIRE: 31 13:32:46 -2616.822407* 0.0012 FIRE: 32 13:32:46 -2616.822424* 0.0012 FIRE: 33 13:32:46 -2616.822438* 0.0011 FIRE: 34 13:32:46 -2616.822448* 0.0010 Relaxation Completed. Steps: 34 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.716931 Iterations: 346 Function evaluations: 641 Current VFE: 0.7169313754666291 Energy of Supercell: -2620.573372253419 Unrelaxed Cell Volume: 15479.579225645955 Current Relaxed Cell Volume: 15473.977677948153 Current Relaxation Volume: 5.601547697802744 Current Cell: [[2.49191946e+01 0.00000000e+00 0.00000000e+00] [7.17226789e-05 2.49191924e+01 0.00000000e+00] [3.07012974e-05 4.14844027e-05 2.49191945e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:53 -2616.823370* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.716931 Iterations: 254 Function evaluations: 488 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:58 -2616.823370* 0.0010 FIRE: 1 13:32:58 -2616.823371* 0.0010 FIRE: 2 13:32:58 -2616.823374* 0.0009 FIRE: 3 13:32:58 -2616.823377* 0.0008 FIRE: 4 13:32:58 -2616.823381* 0.0008 FIRE: 5 13:32:58 -2616.823385* 0.0007 FIRE: 6 13:32:58 -2616.823389* 0.0005 FIRE: 7 13:32:58 -2616.823393* 0.0004 FIRE: 8 13:32:58 -2616.823396* 0.0004 FIRE: 9 13:32:58 -2616.823399* 0.0005 FIRE: 10 13:32:58 -2616.823402* 0.0006 FIRE: 11 13:32:58 -2616.823403* 0.0005 FIRE: 12 13:32:58 -2616.823404* 0.0004 FIRE: 13 13:32:58 -2616.823404* 0.0003 FIRE: 14 13:32:58 -2616.823404* 0.0003 FIRE: 15 13:32:58 -2616.823404* 0.0003 FIRE: 16 13:32:58 -2616.823404* 0.0002 FIRE: 17 13:32:58 -2616.823404* 0.0002 FIRE: 18 13:32:58 -2616.823405* 0.0001 FIRE: 19 13:32:58 -2616.823405* 0.0001 FIRE: 20 13:32:58 -2616.823405* 0.0001 Optimization terminated successfully. Current function value: 0.716896 Iterations: 329 Function evaluations: 646 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.7168960705303107 Vacancy Formation Energy (unrelaxed): 0.743576538169691 Unrelaxed Cell Volume: 15479.579225645955 Relaxed Cell Volume: 15473.977677948153 Relaxation Volume: 5.601547697802744 Relaxed Cell Vector: [24.919195305431, -1.021512587022434e-06, 24.91919341888793, -8.902357336715206e-07, -1.8178415787564454e-06, 24.919196189926147] Unrelaxed Cell Vector: [24.922200393676775, 0.0, 24.922200393676775, 0.0, 0.0, 24.922200393676775] Relaxed Cell: [[ 2.49191953e+01 0.00000000e+00 0.00000000e+00] [-1.02151259e-06 2.49191934e+01 0.00000000e+00] [-8.90235734e-07 -1.81784158e-06 2.49191962e+01]] Unrelaxed Cell: [[24.92220039 0. 0. ] [ 0. 24.92220039 0. ] [ 0. 0. 24.92220039]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.7435765381732153, 0.7435765381710553, 0.743576538169691] Formation Energy By Size: [0.7163266545539955, 0.7167278130143586, 0.7168960705303107] Relaxation Volume By Size: [5.603045727601966, 5.59309553750245, 5.601547697802744] [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: [0.74357654 0.74357654] Fitting Results: (array([7.43576538e-01, 2.83296155e-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: [0.71632665 0.71672781] Fitting Results: (array([ 0.7171487 , -0.05261095]), 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: [5.60304573 5.59309554] Fitting Results: (array([5.58265599, 1.30494296]), 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: [0.74357654 0.74357654] Fitting Results: (array([7.43576538e-01, 4.04778463e-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: [0.71672781 0.71689607] Fitting Results: (array([ 0.71712719, -0.04992256]), 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: [5.59309554 5.6015477 ] Fitting Results: (array([ 5.61315781, -2.50778383]), 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: [0.74357654 0.74357654 0.74357654] Fitting Results: (array([7.43576538e-01, 3.14195525e-10]), array([5.11802157e-26]), 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: [0.71632665 0.71672781 0.71689607] Fitting Results: (array([ 0.71713924, -0.05192729]), array([2.50700596e-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: [5.60304573 5.59309554 5.6015477 ] Fitting Results: (array([5.59607103, 0.33537441]), array([5.04247213e-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: [0.74357654 0.74357654 0.74357654] Fitting Results: (array([ 7.43576538e-01, 9.31592842e-10, -2.14338657e-09]), 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: [0.71632665 0.71672781 0.71689607] Fitting Results: (array([ 0.71710982, -0.03826287, -0.04743808]), 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: [5.60304573 5.59309554 5.6015477 ] Fitting Results: (array([ 5.63780166, -19.04380716, 67.27771043]), 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: [0.74357654 0.74357654 0.74357654] Fitting Results: (array([ 7.43576538e-01, 6.40061176e-10, -4.14317951e-09]), 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: [0.71632665 0.71672781 0.71689607] Fitting Results: (array([ 0.71711488, -0.04471514, -0.09169811]), 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: [5.60304573 5.59309554 5.6015477 ] Fitting Results: (array([ 5.6306246 , -9.89306246, 130.04823054]), 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: [0.74357654 0.74357654 0.74357654] Fitting Results: (array([ 7.43576538e-01, 5.44298089e-10, -1.10472740e-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: [0.71632665 0.71672781 0.71689607] Fitting Results: (array([ 0.71711814, -0.04683459, -0.24450163]), 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: [5.60304573 5.59309554 5.6015477 ] Fitting Results: (array([ 5.62600068, -6.88720222, 346.75746799]), 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: [[0.7435765381687885, 0.7435765381678171], [0.7435765381683613], [0.7435765381670324], [0.7435765381672612], [0.743576538167408]] Formation Energy Fits By Size: [[0.7171487005793292, 0.7171271934917832], [0.7171392415253263], [0.7171098169044943], [0.7171148775065105], [0.7171181378759739]] Relaxation Volume Fits By Size: [[5.582655993791478, 5.6131578081053455], [5.596071027704045], [5.637801658080786], [5.63062460341544], [5.626000677290127]] [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" 0.7435765381678171 "source-unit" "eV" "source-std-uncert-value" 3.530493631842547e-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" 4.153700065612796 "source-unit" "angstrom" } "host-b" { "source-value" 4.153700065612796 "source-unit" "angstrom" } "host-c" { "source-value" 4.153700065612796 "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" [ "Au" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.0330710327000254 "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" 4.153700065612796 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.153700065612796 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.153700065612796 "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" [ "Au" ] } } { "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" 0.7171271934917832 "source-unit" "eV" "source-std-uncert-value" 3.934951479063856e-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" 4.153700065612796 "source-unit" "angstrom" } "host-b" { "source-value" 4.153700065612796 "source-unit" "angstrom" } "host-c" { "source-value" 4.153700065612796 "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" [ "Au" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.0330710327000254 "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" 4.153700065612796 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.153700065612796 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.153700065612796 "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" [ "Au" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 5.6131578081053455 "source-unit" "angstrom^3" "source-std-uncert-value" 0.024731035119847353 } "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" 4.153700065612796 "source-unit" "angstrom" } "host-b" { "source-value" 4.153700065612796 "source-unit" "angstrom" } "host-c" { "source-value" 4.153700065612796 "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" [ "Au" ] } } ]