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: Ag fcc Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Ag__MO_861893969202_004 [4.075408697128296] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.30163479 0. 0. ] [ 0. 16.30163479 0. ] [ 0. 0. 16.30163479]] Unrelaxed Cell Vector: [16.301634788513184, 0.0, 16.301634788513184, 0.0, 0.0, 16.301634788513184] Unrelaxed Cell Energy: -761.612928068957 Energy of Unrelaxed Cell With Vacancy: -761.612928068957 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:56:44 -755.662827* 0.4710 FIRE: 1 18:56:44 -755.690774* 0.4204 FIRE: 2 18:56:44 -755.734522* 0.3253 FIRE: 3 18:56:44 -755.775958* 0.1975 FIRE: 4 18:56:44 -755.800477* 0.0846 FIRE: 5 18:56:44 -755.804880* 0.0948 FIRE: 6 18:56:44 -755.805844* 0.0921 FIRE: 7 18:56:44 -755.807645* 0.0867 FIRE: 8 18:56:44 -755.810046* 0.0789 FIRE: 9 18:56:44 -755.812740* 0.0690 FIRE: 10 18:56:44 -755.815392* 0.0573 FIRE: 11 18:56:44 -755.817702* 0.0444 FIRE: 12 18:56:44 -755.819466* 0.0308 FIRE: 13 18:56:44 -755.820724* 0.0260 FIRE: 14 18:56:44 -755.821431* 0.0422 FIRE: 15 18:56:44 -755.821820* 0.0539 FIRE: 16 18:56:44 -755.822271* 0.0589 FIRE: 17 18:56:44 -755.823052* 0.0554 FIRE: 18 18:56:44 -755.824109* 0.0422 FIRE: 19 18:56:44 -755.824942* 0.0204 FIRE: 20 18:56:44 -755.824881* 0.0131 FIRE: 21 18:56:44 -755.824935* 0.0128 FIRE: 22 18:56:44 -755.825038* 0.0122 FIRE: 23 18:56:44 -755.825176* 0.0114 FIRE: 24 18:56:44 -755.825335* 0.0103 FIRE: 25 18:56:44 -755.825498* 0.0089 FIRE: 26 18:56:44 -755.825650* 0.0074 FIRE: 27 18:56:44 -755.825782* 0.0074 FIRE: 28 18:56:44 -755.825898* 0.0072 FIRE: 29 18:56:44 -755.825992* 0.0063 FIRE: 30 18:56:44 -755.826061* 0.0052 FIRE: 31 18:56:44 -755.826105* 0.0046 FIRE: 32 18:56:44 -755.826118* 0.0034 FIRE: 33 18:56:44 -755.826121* 0.0033 FIRE: 34 18:56:44 -755.826126* 0.0032 FIRE: 35 18:56:44 -755.826133* 0.0030 FIRE: 36 18:56:44 -755.826141* 0.0027 FIRE: 37 18:56:44 -755.826150* 0.0024 FIRE: 38 18:56:44 -755.826159* 0.0021 FIRE: 39 18:56:44 -755.826167* 0.0019 FIRE: 40 18:56:44 -755.826175* 0.0015 FIRE: 41 18:56:44 -755.826181* 0.0014 FIRE: 42 18:56:44 -755.826184* 0.0014 FIRE: 43 18:56:44 -755.826185* 0.0013 FIRE: 44 18:56:44 -755.826186* 0.0013 FIRE: 45 18:56:44 -755.826186* 0.0013 FIRE: 46 18:56:44 -755.826186* 0.0012 FIRE: 47 18:56:44 -755.826187* 0.0012 FIRE: 48 18:56:44 -755.826187* 0.0011 FIRE: 49 18:56:44 -755.826188* 0.0010 FIRE: 50 18:56:44 -755.826188* 0.0009 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.811446 Iterations: 345 Function evaluations: 642 Current VFE: 2.8114462713318744 Energy of Supercell: -761.612928068957 Unrelaxed Cell Volume: 4332.050171571461 Current Relaxed Cell Volume: 4330.178091265685 Current Relaxation Volume: 1.872080305775853 Current Cell: [[ 1.62992868e+01 0.00000000e+00 0.00000000e+00] [-6.94262690e-07 1.62992858e+01 0.00000000e+00] [-4.68317065e-07 -5.74143551e-08 1.62992861e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:56:54 -755.826431* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.811446 Iterations: 124 Function evaluations: 289 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:04 -755.826431* 0.0010 FIRE: 1 18:57:05 -755.826432* 0.0008 FIRE: 2 18:57:05 -755.826433* 0.0007 FIRE: 3 18:57:05 -755.826433* 0.0004 FIRE: 4 18:57:05 -755.826434* 0.0003 FIRE: 5 18:57:05 -755.826434* 0.0003 FIRE: 6 18:57:05 -755.826434* 0.0003 FIRE: 7 18:57:05 -755.826434* 0.0002 FIRE: 8 18:57:05 -755.826434* 0.0002 FIRE: 9 18:57:05 -755.826434* 0.0002 FIRE: 10 18:57:05 -755.826434* 0.0001 FIRE: 11 18:57:05 -755.826434* 0.0001 FIRE: 12 18:57:05 -755.826434* 0.0001 FIRE: 13 18:57:05 -755.826434* 0.0001 FIRE: 14 18:57:05 -755.826434* 0.0001 FIRE: 15 18:57:05 -755.826434* 0.0001 FIRE: 16 18:57:05 -755.826434* 0.0001 FIRE: 17 18:57:05 -755.826434* 0.0001 FIRE: 18 18:57:05 -755.826434* 0.0001 FIRE: 19 18:57:05 -755.826434* 0.0001 FIRE: 20 18:57:05 -755.826434* 0.0001 Optimization terminated successfully. Current function value: 2.811444 Iterations: 194 Function evaluations: 448 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 2.8114436890245997 Vacancy Formation Energy (unrelaxed): 2.9750505002714362 Unrelaxed Cell Volume: 4332.050171571461 Relaxed Cell Volume: 4330.178091265685 Relaxation Volume: 1.872080305775853 Relaxed Cell Vector: [16.299284140190338, -7.17140154501301e-07, 16.29928322068101, -4.605027155240564e-07, -5.864718556402111e-08, 16.29928415393819] Unrelaxed Cell Vector: [16.301634788513184, 0.0, 16.301634788513184, 0.0, 0.0, 16.301634788513184] Relaxed Cell: [[ 1.62992841e+01 0.00000000e+00 0.00000000e+00] [-7.17140155e-07 1.62992832e+01 0.00000000e+00] [-4.60502716e-07 -5.86471856e-08 1.62992842e+01]] Unrelaxed Cell: [[16.30163479 0. 0. ] [ 0. 16.30163479 0. ] [ 0. 0. 16.30163479]] Supercell Size: 5 Unrelaxed Cell: [[20.37704349 0. 0. ] [ 0. 20.37704349 0. ] [ 0. 0. 20.37704349]] Unrelaxed Cell Vector: [20.37704348564148, 0.0, 20.37704348564148, 0.0, 0.0, 20.37704348564148] Unrelaxed Cell Energy: -1487.5252501350765 Energy of Unrelaxed Cell With Vacancy: -1487.5252501350765 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:33 -1481.575149* 0.4710 FIRE: 1 18:57:33 -1481.603096* 0.4204 FIRE: 2 18:57:33 -1481.646843* 0.3253 FIRE: 3 18:57:33 -1481.688276* 0.1975 FIRE: 4 18:57:33 -1481.712798* 0.0846 FIRE: 5 18:57:33 -1481.717260* 0.0949 FIRE: 6 18:57:34 -1481.718230* 0.0921 FIRE: 7 18:57:34 -1481.720040* 0.0868 FIRE: 8 18:57:34 -1481.722455* 0.0790 FIRE: 9 18:57:34 -1481.725166* 0.0691 FIRE: 10 18:57:34 -1481.727836* 0.0574 FIRE: 11 18:57:34 -1481.730163* 0.0444 FIRE: 12 18:57:34 -1481.731939* 0.0308 FIRE: 13 18:57:34 -1481.733187* 0.0270 FIRE: 14 18:57:34 -1481.733873* 0.0430 FIRE: 15 18:57:34 -1481.734232* 0.0545 FIRE: 16 18:57:34 -1481.734651* 0.0591 FIRE: 17 18:57:34 -1481.735420* 0.0553 FIRE: 18 18:57:34 -1481.736529* 0.0419 FIRE: 19 18:57:34 -1481.737540* 0.0191 FIRE: 20 18:57:34 -1481.737815* 0.0134 FIRE: 21 18:57:34 -1481.737876* 0.0130 FIRE: 22 18:57:34 -1481.737990* 0.0123 FIRE: 23 18:57:35 -1481.738143* 0.0113 FIRE: 24 18:57:35 -1481.738319* 0.0100 FIRE: 25 18:57:35 -1481.738498* 0.0085 FIRE: 26 18:57:35 -1481.738665* 0.0074 FIRE: 27 18:57:35 -1481.738808* 0.0070 FIRE: 28 18:57:35 -1481.738934* 0.0063 FIRE: 29 18:57:35 -1481.739038* 0.0050 FIRE: 30 18:57:35 -1481.739118* 0.0043 FIRE: 31 18:57:35 -1481.739174* 0.0042 FIRE: 32 18:57:35 -1481.739200* 0.0034 FIRE: 33 18:57:35 -1481.739204* 0.0033 FIRE: 34 18:57:35 -1481.739210* 0.0032 FIRE: 35 18:57:35 -1481.739219* 0.0030 FIRE: 36 18:57:35 -1481.739230* 0.0027 FIRE: 37 18:57:36 -1481.739241* 0.0023 FIRE: 38 18:57:36 -1481.739253* 0.0022 FIRE: 39 18:57:36 -1481.739265* 0.0021 FIRE: 40 18:57:36 -1481.739276* 0.0020 FIRE: 41 18:57:36 -1481.739286* 0.0017 FIRE: 42 18:57:36 -1481.739294* 0.0014 FIRE: 43 18:57:36 -1481.739300* 0.0014 FIRE: 44 18:57:36 -1481.739304* 0.0014 FIRE: 45 18:57:36 -1481.739308* 0.0015 FIRE: 46 18:57:36 -1481.739313* 0.0015 FIRE: 47 18:57:36 -1481.739319* 0.0013 FIRE: 48 18:57:36 -1481.739325* 0.0012 FIRE: 49 18:57:36 -1481.739332* 0.0011 FIRE: 50 18:57:36 -1481.739336* 0.0011 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.810741 Iterations: 333 Function evaluations: 605 Current VFE: 2.810740756450059 Energy of Supercell: -1487.5252501350765 Unrelaxed Cell Volume: 8461.035491350502 Current Relaxed Cell Volume: 8459.248252159092 Current Relaxation Volume: 1.7872391914097534 Current Cell: [[ 2.03756094e+01 0.00000000e+00 0.00000000e+00] [ 5.52767819e-07 2.03756076e+01 0.00000000e+00] [-3.85884481e-08 5.47805112e-07 2.03756088e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:14 -1481.739459* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.810741 Iterations: 102 Function evaluations: 263 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:24 -1481.739459* 0.0009 FIRE: 1 18:58:24 -1481.739460* 0.0008 FIRE: 2 18:58:24 -1481.739462* 0.0007 FIRE: 3 18:58:24 -1481.739464* 0.0006 FIRE: 4 18:58:24 -1481.739465* 0.0005 FIRE: 5 18:58:24 -1481.739466* 0.0004 FIRE: 6 18:58:24 -1481.739466* 0.0004 FIRE: 7 18:58:24 -1481.739466* 0.0004 FIRE: 8 18:58:24 -1481.739467* 0.0004 FIRE: 9 18:58:24 -1481.739467* 0.0003 FIRE: 10 18:58:24 -1481.739467* 0.0003 FIRE: 11 18:58:24 -1481.739467* 0.0002 FIRE: 12 18:58:24 -1481.739467* 0.0001 FIRE: 13 18:58:24 -1481.739467* 0.0001 FIRE: 14 18:58:24 -1481.739467* 0.0001 FIRE: 15 18:58:24 -1481.739467* 0.0002 FIRE: 16 18:58:24 -1481.739467* 0.0002 FIRE: 17 18:58:24 -1481.739467* 0.0002 FIRE: 18 18:58:24 -1481.739467* 0.0002 FIRE: 19 18:58:24 -1481.739467* 0.0002 FIRE: 20 18:58:24 -1481.739467* 0.0001 Optimization terminated successfully. Current function value: 2.810733 Iterations: 180 Function evaluations: 435 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 2.8107325014129856 Vacancy Formation Energy (unrelaxed): 2.9750505002741647 Unrelaxed Cell Volume: 8461.035491350502 Relaxed Cell Volume: 8459.248252159092 Relaxation Volume: 1.7872391914097534 Relaxed Cell Vector: [20.375610598310175, 5.473237178803219e-07, 20.375611268008434, -3.917017200465937e-08, 5.571527035999451e-07, 20.37561132926092] Unrelaxed Cell Vector: [20.37704348564148, 0.0, 20.37704348564148, 0.0, 0.0, 20.37704348564148] Relaxed Cell: [[ 2.03756106e+01 0.00000000e+00 0.00000000e+00] [ 5.47323718e-07 2.03756113e+01 0.00000000e+00] [-3.91701720e-08 5.57152704e-07 2.03756113e+01]] Unrelaxed Cell: [[20.37704349 0. 0. ] [ 0. 20.37704349 0. ] [ 0. 0. 20.37704349]] Supercell Size: 6 Unrelaxed Cell: [[24.45245218 0. 0. ] [ 0. 24.45245218 0. ] [ 0. 0. 24.45245218]] Unrelaxed Cell Vector: [24.452452182769775, 0.0, 24.452452182769775, 0.0, 0.0, 24.452452182769775] Unrelaxed Cell Energy: -2570.4436322346905 Energy of Unrelaxed Cell With Vacancy: -2570.4436322346905 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:38 -2564.493531* 0.4710 FIRE: 1 18:58:38 -2564.521478* 0.4204 FIRE: 2 18:58:38 -2564.565226* 0.3253 FIRE: 3 18:58:38 -2564.606658* 0.1975 FIRE: 4 18:58:38 -2564.631180* 0.0846 FIRE: 5 18:58:38 -2564.635640* 0.0949 FIRE: 6 18:58:38 -2564.636609* 0.0921 FIRE: 7 18:58:38 -2564.638419* 0.0868 FIRE: 8 18:58:38 -2564.640834* 0.0790 FIRE: 9 18:58:38 -2564.643545* 0.0691 FIRE: 10 18:58:38 -2564.646215* 0.0574 FIRE: 11 18:58:38 -2564.648543* 0.0444 FIRE: 12 18:58:38 -2564.650320* 0.0308 FIRE: 13 18:58:38 -2564.651572* 0.0270 FIRE: 14 18:58:38 -2564.652265* 0.0430 FIRE: 15 18:58:38 -2564.652635* 0.0545 FIRE: 16 18:58:38 -2564.653067* 0.0592 FIRE: 17 18:58:38 -2564.653848* 0.0553 FIRE: 18 18:58:38 -2564.654958* 0.0419 FIRE: 19 18:58:38 -2564.655948* 0.0191 FIRE: 20 18:58:38 -2564.656174* 0.0132 FIRE: 21 18:58:38 -2564.656234* 0.0128 FIRE: 22 18:58:38 -2564.656349* 0.0121 FIRE: 23 18:58:38 -2564.656504* 0.0111 FIRE: 24 18:58:38 -2564.656683* 0.0098 FIRE: 25 18:58:38 -2564.656868* 0.0082 FIRE: 26 18:58:38 -2564.657044* 0.0074 FIRE: 27 18:58:38 -2564.657200* 0.0071 FIRE: 28 18:58:38 -2564.657344* 0.0065 FIRE: 29 18:58:38 -2564.657470* 0.0053 FIRE: 30 18:58:38 -2564.657575* 0.0046 FIRE: 31 18:58:38 -2564.657660* 0.0042 FIRE: 32 18:58:38 -2564.657716* 0.0035 FIRE: 33 18:58:38 -2564.657732* 0.0051 FIRE: 34 18:58:38 -2564.657737* 0.0051 FIRE: 35 18:58:38 -2564.657745* 0.0049 FIRE: 36 18:58:38 -2564.657757* 0.0047 FIRE: 37 18:58:38 -2564.657771* 0.0044 FIRE: 38 18:58:38 -2564.657788* 0.0040 FIRE: 39 18:58:38 -2564.657805* 0.0036 FIRE: 40 18:58:38 -2564.657822* 0.0031 FIRE: 41 18:58:38 -2564.657840* 0.0026 FIRE: 42 18:58:38 -2564.657857* 0.0020 FIRE: 43 18:58:38 -2564.657874* 0.0021 FIRE: 44 18:58:38 -2564.657888* 0.0021 FIRE: 45 18:58:38 -2564.657899* 0.0019 FIRE: 46 18:58:38 -2564.657908* 0.0015 FIRE: 47 18:58:38 -2564.657918* 0.0016 FIRE: 48 18:58:38 -2564.657927* 0.0015 FIRE: 49 18:58:39 -2564.657938* 0.0013 FIRE: 50 18:58:39 -2564.657949* 0.0021 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.810561 Iterations: 250 Function evaluations: 488 Current VFE: 2.8105610047332448 Energy of Supercell: -2570.4436322346905 Unrelaxed Cell Volume: 14620.669329053679 Current Relaxed Cell Volume: 14618.87799562225 Current Relaxation Volume: 1.7913334314289386 Current Cell: [[ 2.44514541e+01 0.00000000e+00 0.00000000e+00] [-3.38637071e-07 2.44514534e+01 0.00000000e+00] [-5.03863098e-07 4.41808939e-07 2.44514530e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:50 -2564.658021* 0.0019 FIRE: 1 18:58:50 -2564.658023* 0.0017 FIRE: 2 18:58:50 -2564.658027* 0.0015 FIRE: 3 18:58:50 -2564.658031* 0.0011 FIRE: 4 18:58:50 -2564.658035* 0.0006 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.810546 Iterations: 140 Function evaluations: 317 Current VFE: 2.810546370409611 Energy of Supercell: -2570.4436322346905 Unrelaxed Cell Volume: 14620.669329053679 Current Relaxed Cell Volume: 14618.881088271026 Current Relaxation Volume: 1.7882407826527924 Current Cell: [[ 2.44514549e+01 0.00000000e+00 0.00000000e+00] [-3.46315607e-07 2.44514570e+01 0.00000000e+00] [-5.12508106e-07 4.36540582e-07 2.44514537e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:57 -2564.658035* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.810546 Iterations: 127 Function evaluations: 300 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:59:04 -2564.658035* 0.0006 FIRE: 1 18:59:04 -2564.658036* 0.0006 FIRE: 2 18:59:04 -2564.658037* 0.0005 FIRE: 3 18:59:04 -2564.658038* 0.0005 FIRE: 4 18:59:04 -2564.658040* 0.0004 FIRE: 5 18:59:04 -2564.658041* 0.0003 FIRE: 6 18:59:04 -2564.658042* 0.0002 FIRE: 7 18:59:04 -2564.658043* 0.0002 FIRE: 8 18:59:04 -2564.658044* 0.0003 FIRE: 9 18:59:04 -2564.658045* 0.0004 FIRE: 10 18:59:04 -2564.658046* 0.0004 FIRE: 11 18:59:04 -2564.658047* 0.0003 FIRE: 12 18:59:04 -2564.658047* 0.0002 FIRE: 13 18:59:04 -2564.658048* 0.0001 FIRE: 14 18:59:04 -2564.658048* 0.0001 FIRE: 15 18:59:04 -2564.658048* 0.0001 FIRE: 16 18:59:04 -2564.658048* 0.0001 FIRE: 17 18:59:04 -2564.658048* 0.0001 FIRE: 18 18:59:04 -2564.658048* 0.0000 FIRE: 19 18:59:04 -2564.658048* 0.0000 FIRE: 20 18:59:04 -2564.658048* 0.0000 Optimization terminated successfully. Current function value: 2.810534 Iterations: 173 Function evaluations: 427 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 2.8105337438223614 Vacancy Formation Energy (unrelaxed): 2.9750505002789396 Unrelaxed Cell Volume: 14620.669329053679 Relaxed Cell Volume: 14618.881088271026 Relaxation Volume: 1.7882407826527924 Relaxed Cell Vector: [24.45145606355061, -3.5584957747991076e-07, 24.45145553053733, -5.261232029596612e-07, 4.313803263431685e-07, 24.45145549509139] Unrelaxed Cell Vector: [24.452452182769775, 0.0, 24.452452182769775, 0.0, 0.0, 24.452452182769775] Relaxed Cell: [[ 2.44514561e+01 0.00000000e+00 0.00000000e+00] [-3.55849577e-07 2.44514555e+01 0.00000000e+00] [-5.26123203e-07 4.31380326e-07 2.44514555e+01]] Unrelaxed Cell: [[24.45245218 0. 0. ] [ 0. 24.45245218 0. ] [ 0. 0. 24.45245218]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [2.9750505002714362, 2.9750505002741647, 2.9750505002789396] Formation Energy By Size: [2.8114436890245997, 2.8107325014129856, 2.8105337438223614] Relaxation Volume By Size: [1.872080305775853, 1.7872391914097534, 1.7882407826527924] [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: [2.9750505 2.9750505] Fitting Results: (array([ 2.97505050e+00, -3.57795773e-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: [2.81144369 2.8107325 ] Fitting Results: (array([2.80998634, 0.09327051]), 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: [1.87208031 1.78723919] Fitting Results: (array([ 1.69822556, 11.12670352]), 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: [2.9750505 2.9750505] Fitting Results: (array([ 2.97505050e+00, -1.41693425e-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: [2.8107325 2.81053374] Fitting Results: (array([2.81026073, 0.05897203]), 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: [1.78723919 1.78824078] Fitting Results: (array([ 1.78961659, -0.29717542]), 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: [2.9750505 2.9750505 2.9750505] Fitting Results: (array([ 2.97505050e+00, -6.27099063e-10]), array([3.88929561e-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: [2.81144369 2.8107325 2.81053374] Fitting Results: (array([2.81010702, 0.08454848]), array([4.08057845e-09]), 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: [1.87208031 1.78723919 1.78824078] Fitting Results: (array([1.73842035, 8.22163469]), array([0.00045269]), 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: [2.9750505 2.9750505 2.9750505] Fitting Results: (array([ 2.97505050e+00, -6.00916674e-09, 1.86846483e-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: [2.81144369 2.8107325 2.81053374] Fitting Results: (array([ 2.81048242, -0.08978249, 0.60521588]), 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: [1.87208031 1.78723919 1.78824078] Fitting Results: (array([ 1.86345571, -49.84321931, 201.58077468]), 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: [2.9750505 2.9750505 2.9750505] Fitting Results: (array([ 2.97505050e+00, -3.46778348e-09, 3.61175407e-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: [2.81144369 2.8107325 2.81053374] Fitting Results: (array([ 2.81041785, -0.00746435, 1.16988604]), 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: [1.87208031 1.78723919 1.78824078] Fitting Results: (array([ 1.84195146, -22.42530938, 389.65688471]), 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: [2.9750505 2.9750505 2.9750505] Fitting Results: (array([ 2.97505050e+00, -2.63298338e-09, 9.63029402e-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: [2.81144369 2.8107325 2.81053374] Fitting Results: (array([2.81037626, 0.01957572, 3.11935596]), 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: [1.87208031 1.78723919 1.78824078] Fitting Results: (array([ 1.82809703, -13.41900354, 1038.97172741]), 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: [[2.9750505002770256, 2.9750505002854997], [2.975050500280753], [2.975050500292344], [2.9750505002903505], [2.9750505002890644]] Formation Energy Fits By Size: [[2.809986337361454, 2.810260725153922], [2.810107016134962], [2.8104824159531336], [2.810417852705657], [2.8103762568560122]] Relaxation Volume Fits By Size: [[1.6982255632223688, 1.789616594799824], [1.7384203455818708], [1.8634557064054507], [1.8419514633199634], [1.8280970291482248]] [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" 2.9750505002854997 "source-unit" "eV" "source-std-uncert-value" 1.2626587249544209e-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" 4.075408697128296 "source-unit" "angstrom" } "host-b" { "source-value" 4.075408697128296 "source-unit" "angstrom" } "host-c" { "source-value" 4.075408697128296 "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" [ "Ag" ] } "reservoir-cohesive-potential-energy" { "source-value" 2.9750505002692567 "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" 4.075408697128296 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.075408697128296 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.075408697128296 "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" [ "Ag" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 2.810260725153922 "source-unit" "eV" "source-std-uncert-value" 0.00022205008705416783 } "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" 4.075408697128296 "source-unit" "angstrom" } "host-b" { "source-value" 4.075408697128296 "source-unit" "angstrom" } "host-c" { "source-value" 4.075408697128296 "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" [ "Ag" ] } "reservoir-cohesive-potential-energy" { "source-value" 2.9750505002692567 "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" 4.075408697128296 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.075408697128296 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.075408697128296 "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" [ "Ag" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 1.789616594799824 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0738439922603136 } "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" 4.075408697128296 "source-unit" "angstrom" } "host-b" { "source-value" 4.075408697128296 "source-unit" "angstrom" } "host-c" { "source-value" 4.075408697128296 "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" [ "Ag" ] } } ]