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: Pb fcc MEAM_LAMMPS_LeeShimBaskes_2003_Pb__MO_019208265157_001 [4.9497474655508995] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[19.79898986 0. 0. ] [ 0. 19.79898986 0. ] [ 0. 0. 19.79898986]] Unrelaxed Cell Vector: [19.798989862203598, 0.0, 19.798989862203598, 0.0, 0.0, 19.798989862203598] Unrelaxed Cell Energy: -522.2400000181361 Energy of Unrelaxed Cell With Vacancy: -522.2400000181361 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:40 -519.594087* 0.0551 FIRE: 1 13:40:40 -519.594602* 0.0541 FIRE: 2 13:40:40 -519.595602* 0.0522 FIRE: 3 13:40:40 -519.597026* 0.0493 FIRE: 4 13:40:40 -519.598791* 0.0457 FIRE: 5 13:40:40 -519.600797* 0.0412 FIRE: 6 13:40:40 -519.602933* 0.0362 FIRE: 7 13:40:40 -519.605086* 0.0307 FIRE: 8 13:40:40 -519.607361* 0.0241 FIRE: 9 13:40:40 -519.609600* 0.0200 FIRE: 10 13:40:40 -519.611594* 0.0155 FIRE: 11 13:40:40 -519.613105* 0.0098 FIRE: 12 13:40:40 -519.613927* 0.0078 FIRE: 13 13:40:40 -519.613970* 0.0123 FIRE: 14 13:40:40 -519.613997* 0.0121 FIRE: 15 13:40:40 -519.614050* 0.0117 FIRE: 16 13:40:40 -519.614124* 0.0111 FIRE: 17 13:40:40 -519.614217* 0.0103 FIRE: 18 13:40:40 -519.614322* 0.0093 FIRE: 19 13:40:40 -519.614432* 0.0082 FIRE: 20 13:40:40 -519.614543* 0.0070 FIRE: 21 13:40:40 -519.614657* 0.0055 FIRE: 22 13:40:40 -519.614766* 0.0037 FIRE: 23 13:40:40 -519.614854* 0.0018 FIRE: 24 13:40:40 -519.614906* 0.0014 FIRE: 25 13:40:40 -519.614914* 0.0023 FIRE: 26 13:40:40 -519.614915* 0.0023 FIRE: 27 13:40:40 -519.614916* 0.0023 FIRE: 28 13:40:40 -519.614918* 0.0022 FIRE: 29 13:40:40 -519.614921* 0.0021 FIRE: 30 13:40:40 -519.614924* 0.0019 FIRE: 31 13:40:40 -519.614927* 0.0018 FIRE: 32 13:40:40 -519.614930* 0.0016 FIRE: 33 13:40:40 -519.614934* 0.0014 FIRE: 34 13:40:40 -519.614938* 0.0011 FIRE: 35 13:40:40 -519.614941* 0.0008 Relaxation Completed. Steps: 35 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.583524 Iterations: 531 Function evaluations: 920 Current VFE: 0.5835243323235773 Energy of Supercell: -522.2400000181361 Unrelaxed Cell Volume: 7761.204017344339 Current Relaxed Cell Volume: 7752.33302878549 Current Relaxation Volume: 8.870988558849604 Current Cell: [[ 1.97914441e+01 0.00000000e+00 0.00000000e+00] [ 7.85530321e-08 1.97914434e+01 0.00000000e+00] [ 9.72364000e-08 -3.79439936e-07 1.97914433e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:45 -519.616476* 0.0014 FIRE: 1 13:40:45 -519.616476* 0.0014 FIRE: 2 13:40:45 -519.616477* 0.0014 FIRE: 3 13:40:45 -519.616478* 0.0013 FIRE: 4 13:40:45 -519.616480* 0.0012 FIRE: 5 13:40:45 -519.616481* 0.0011 FIRE: 6 13:40:45 -519.616483* 0.0010 FIRE: 7 13:40:45 -519.616485* 0.0009 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.583515 Iterations: 143 Function evaluations: 331 Current VFE: 0.5835153405886331 Energy of Supercell: -522.2400000181361 Unrelaxed Cell Volume: 7761.204017344339 Current Relaxed Cell Volume: 7752.317576040888 Current Relaxation Volume: 8.886441303451647 Current Cell: [[ 1.97914306e+01 0.00000000e+00 0.00000000e+00] [ 7.81237908e-08 1.97914307e+01 0.00000000e+00] [ 9.76019557e-08 -3.89759396e-07 1.97914302e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:47 -519.616485* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.583515 Iterations: 118 Function evaluations: 286 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:49 -519.616485* 0.0009 FIRE: 1 13:40:49 -519.616485* 0.0009 FIRE: 2 13:40:49 -519.616485* 0.0008 FIRE: 3 13:40:49 -519.616486* 0.0008 FIRE: 4 13:40:49 -519.616486* 0.0008 FIRE: 5 13:40:49 -519.616487* 0.0007 FIRE: 6 13:40:49 -519.616488* 0.0006 FIRE: 7 13:40:49 -519.616488* 0.0006 FIRE: 8 13:40:49 -519.616489* 0.0005 FIRE: 9 13:40:49 -519.616490* 0.0004 FIRE: 10 13:40:49 -519.616491* 0.0003 FIRE: 11 13:40:49 -519.616492* 0.0002 FIRE: 12 13:40:49 -519.616492* 0.0001 FIRE: 13 13:40:49 -519.616493* 0.0001 FIRE: 14 13:40:49 -519.616493* 0.0002 FIRE: 15 13:40:49 -519.616493* 0.0002 FIRE: 16 13:40:49 -519.616493* 0.0002 FIRE: 17 13:40:49 -519.616493* 0.0002 FIRE: 18 13:40:49 -519.616493* 0.0002 FIRE: 19 13:40:49 -519.616493* 0.0002 FIRE: 20 13:40:49 -519.616493* 0.0001 Optimization terminated successfully. Current function value: 0.583507 Iterations: 194 Function evaluations: 453 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.5835071251669888 Vacancy Formation Energy (unrelaxed): 0.6059129891445991 Unrelaxed Cell Volume: 7761.204017344339 Relaxed Cell Volume: 7752.317576040888 Relaxation Volume: 8.886441303451647 Relaxed Cell Vector: [19.79140100689085, 7.690216515363984e-08, 19.79140047749553, 1.0005152744636885e-07, -3.983616235946603e-07, 19.791400590242652] Unrelaxed Cell Vector: [19.798989862203598, 0.0, 19.798989862203598, 0.0, 0.0, 19.798989862203598] Relaxed Cell: [[ 1.97914010e+01 0.00000000e+00 0.00000000e+00] [ 7.69021652e-08 1.97914005e+01 0.00000000e+00] [ 1.00051527e-07 -3.98361624e-07 1.97914006e+01]] Unrelaxed Cell: [[19.79898986 0. 0. ] [ 0. 19.79898986 0. ] [ 0. 0. 19.79898986]] Supercell Size: 5 Unrelaxed Cell: [[24.74873733 0. 0. ] [ 0. 24.74873733 0. ] [ 0. 0. 24.74873733]] Unrelaxed Cell Vector: [24.748737327754498, 0.0, 24.748737327754498, 0.0, 0.0, 24.748737327754498] Unrelaxed Cell Energy: -1020.0000000353765 Energy of Unrelaxed Cell With Vacancy: -1020.0000000353765 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:51 -1017.354087* 0.0551 FIRE: 1 13:40:51 -1017.354602* 0.0541 FIRE: 2 13:40:51 -1017.355602* 0.0522 FIRE: 3 13:40:51 -1017.357026* 0.0493 FIRE: 4 13:40:51 -1017.358792* 0.0457 FIRE: 5 13:40:51 -1017.360798* 0.0412 FIRE: 6 13:40:51 -1017.362934* 0.0362 FIRE: 7 13:40:51 -1017.365090* 0.0307 FIRE: 8 13:40:51 -1017.367369* 0.0242 FIRE: 9 13:40:51 -1017.369619* 0.0201 FIRE: 10 13:40:51 -1017.371636* 0.0155 FIRE: 11 13:40:51 -1017.373199* 0.0101 FIRE: 12 13:40:51 -1017.374123* 0.0089 FIRE: 13 13:40:51 -1017.374346* 0.0120 FIRE: 14 13:40:51 -1017.374378* 0.0118 FIRE: 15 13:40:51 -1017.374441* 0.0114 FIRE: 16 13:40:51 -1017.374531* 0.0107 FIRE: 17 13:40:51 -1017.374642* 0.0099 FIRE: 18 13:40:51 -1017.374769* 0.0089 FIRE: 19 13:40:51 -1017.374906* 0.0078 FIRE: 20 13:40:51 -1017.375044* 0.0065 FIRE: 21 13:40:51 -1017.375190* 0.0049 FIRE: 22 13:40:51 -1017.375335* 0.0032 FIRE: 23 13:40:51 -1017.375465* 0.0021 FIRE: 24 13:40:51 -1017.375563* 0.0019 FIRE: 25 13:40:51 -1017.375621* 0.0030 FIRE: 26 13:40:51 -1017.375638* 0.0046 FIRE: 27 13:40:51 -1017.375641* 0.0045 FIRE: 28 13:40:51 -1017.375646* 0.0044 FIRE: 29 13:40:51 -1017.375653* 0.0042 FIRE: 30 13:40:51 -1017.375662* 0.0040 FIRE: 31 13:40:51 -1017.375673* 0.0037 FIRE: 32 13:40:51 -1017.375684* 0.0034 FIRE: 33 13:40:51 -1017.375696* 0.0030 FIRE: 34 13:40:51 -1017.375709* 0.0026 FIRE: 35 13:40:51 -1017.375723* 0.0020 FIRE: 36 13:40:51 -1017.375736* 0.0014 FIRE: 37 13:40:51 -1017.375748* 0.0008 Relaxation Completed. Steps: 37 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.583465 Iterations: 341 Function evaluations: 631 Current VFE: 0.5834648500284629 Energy of Supercell: -1020.0000000353765 Unrelaxed Cell Volume: 15158.601596375647 Current Relaxed Cell Volume: 15149.736407137661 Current Relaxation Volume: 8.86518923798576 Current Cell: [[2.47439117e+01 0.00000000e+00 0.00000000e+00] [3.35249427e-05 2.47439121e+01 0.00000000e+00] [5.10788192e-05 4.55223488e-05 2.47439115e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:57 -1017.376535* 0.0014 FIRE: 1 13:40:57 -1017.376536* 0.0014 FIRE: 2 13:40:57 -1017.376537* 0.0014 FIRE: 3 13:40:57 -1017.376539* 0.0013 FIRE: 4 13:40:57 -1017.376542* 0.0013 FIRE: 5 13:40:57 -1017.376545* 0.0012 FIRE: 6 13:40:57 -1017.376549* 0.0011 FIRE: 7 13:40:57 -1017.376553* 0.0009 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.583447 Iterations: 308 Function evaluations: 584 Current VFE: 0.5834474948177331 Energy of Supercell: -1020.0000000353765 Unrelaxed Cell Volume: 15158.601596375647 Current Relaxed Cell Volume: 15149.72123191406 Current Relaxation Volume: 8.880364461587305 Current Cell: [[ 2.47439026e+01 0.00000000e+00 0.00000000e+00] [-4.96312024e-06 2.47439043e+01 0.00000000e+00] [-2.67639880e-06 1.00026593e-05 2.47439037e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:41:02 -1017.376553* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.583447 Iterations: 167 Function evaluations: 366 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:41:05 -1017.376553* 0.0009 FIRE: 1 13:41:05 -1017.376553* 0.0009 FIRE: 2 13:41:06 -1017.376554* 0.0009 FIRE: 3 13:41:06 -1017.376555* 0.0009 FIRE: 4 13:41:06 -1017.376557* 0.0008 FIRE: 5 13:41:06 -1017.376559* 0.0008 FIRE: 6 13:41:06 -1017.376561* 0.0007 FIRE: 7 13:41:06 -1017.376563* 0.0007 FIRE: 8 13:41:06 -1017.376566* 0.0006 FIRE: 9 13:41:06 -1017.376570* 0.0005 FIRE: 10 13:41:06 -1017.376573* 0.0004 FIRE: 11 13:41:06 -1017.376577* 0.0004 FIRE: 12 13:41:06 -1017.376581* 0.0003 FIRE: 13 13:41:06 -1017.376584* 0.0002 FIRE: 14 13:41:06 -1017.376586* 0.0001 FIRE: 15 13:41:06 -1017.376587* 0.0002 FIRE: 16 13:41:06 -1017.376587* 0.0001 FIRE: 17 13:41:06 -1017.376587* 0.0001 FIRE: 18 13:41:06 -1017.376587* 0.0001 FIRE: 19 13:41:06 -1017.376587* 0.0001 FIRE: 20 13:41:06 -1017.376587* 0.0001 Optimization terminated successfully. Current function value: 0.583413 Iterations: 209 Function evaluations: 473 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.5834129974093685 Vacancy Formation Energy (unrelaxed): 0.605912989143917 Unrelaxed Cell Volume: 15158.601596375647 Relaxed Cell Volume: 15149.72123191406 Relaxation Volume: 8.880364461587305 Relaxed Cell Vector: [24.743874491057955, -5.005838634798261e-06, 24.74387489058652, -2.736209604246822e-06, 9.927065113979707e-06, 24.743875135387007] Unrelaxed Cell Vector: [24.748737327754498, 0.0, 24.748737327754498, 0.0, 0.0, 24.748737327754498] Relaxed Cell: [[ 2.47438745e+01 0.00000000e+00 0.00000000e+00] [-5.00583863e-06 2.47438749e+01 0.00000000e+00] [-2.73620960e-06 9.92706511e-06 2.47438751e+01]] Unrelaxed Cell: [[24.74873733 0. 0. ] [ 0. 24.74873733 0. ] [ 0. 0. 24.74873733]] Supercell Size: 6 Unrelaxed Cell: [[29.69848479 0. 0. ] [ 0. 29.69848479 0. ] [ 0. 0. 29.69848479]] Unrelaxed Cell Vector: [29.698484793305397, 0.0, 29.698484793305397, 0.0, 0.0, 29.698484793305397] Unrelaxed Cell Energy: -1762.5600000610027 Energy of Unrelaxed Cell With Vacancy: -1762.5600000610027 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:41:11 -1759.914087* 0.0551 FIRE: 1 13:41:11 -1759.914602* 0.0541 FIRE: 2 13:41:11 -1759.915602* 0.0522 FIRE: 3 13:41:11 -1759.917026* 0.0493 FIRE: 4 13:41:11 -1759.918792* 0.0457 FIRE: 5 13:41:11 -1759.920798* 0.0412 FIRE: 6 13:41:11 -1759.922934* 0.0362 FIRE: 7 13:41:11 -1759.925090* 0.0307 FIRE: 8 13:41:11 -1759.927369* 0.0242 FIRE: 9 13:41:11 -1759.929619* 0.0201 FIRE: 10 13:41:11 -1759.931637* 0.0155 FIRE: 11 13:41:11 -1759.933202* 0.0102 FIRE: 12 13:41:11 -1759.934132* 0.0090 FIRE: 13 13:41:11 -1759.934370* 0.0120 FIRE: 14 13:41:11 -1759.934403* 0.0118 FIRE: 15 13:41:11 -1759.934468* 0.0114 FIRE: 16 13:41:11 -1759.934560* 0.0107 FIRE: 17 13:41:11 -1759.934676* 0.0099 FIRE: 18 13:41:11 -1759.934809* 0.0089 FIRE: 19 13:41:11 -1759.934952* 0.0078 FIRE: 20 13:41:11 -1759.935098* 0.0065 FIRE: 21 13:41:11 -1759.935254* 0.0049 FIRE: 22 13:41:11 -1759.935412* 0.0031 FIRE: 23 13:41:11 -1759.935559* 0.0021 FIRE: 24 13:41:11 -1759.935679* 0.0019 FIRE: 25 13:41:11 -1759.935764* 0.0030 FIRE: 26 13:41:11 -1759.935815* 0.0047 FIRE: 27 13:41:11 -1759.935846* 0.0057 FIRE: 28 13:41:11 -1759.935872* 0.0059 FIRE: 29 13:41:11 -1759.935908* 0.0052 FIRE: 30 13:41:11 -1759.935954* 0.0037 FIRE: 31 13:41:11 -1759.935994* 0.0027 FIRE: 32 13:41:11 -1759.936005* 0.0017 FIRE: 33 13:41:11 -1759.936010* 0.0016 FIRE: 34 13:41:11 -1759.936021* 0.0015 FIRE: 35 13:41:11 -1759.936034* 0.0013 FIRE: 36 13:41:11 -1759.936049* 0.0011 FIRE: 37 13:41:11 -1759.936064* 0.0009 Relaxation Completed. Steps: 37 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.583474 Iterations: 331 Function evaluations: 608 Current VFE: 0.5834743953646466 Energy of Supercell: -1762.5600000610027 Unrelaxed Cell Volume: 26194.06355853714 Current Relaxed Cell Volume: 26185.145621002077 Current Relaxation Volume: 8.917937535061355 Current Cell: [[2.96951148e+01 0.00000000e+00 0.00000000e+00] [4.71087478e-05 2.96951147e+01 0.00000000e+00] [2.84251661e-05 3.39177085e-05 2.96951128e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:41:20 -1759.936526* 0.0011 FIRE: 1 13:41:20 -1759.936527* 0.0011 FIRE: 2 13:41:20 -1759.936529* 0.0011 FIRE: 3 13:41:20 -1759.936532* 0.0010 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.583468 Iterations: 269 Function evaluations: 505 Current VFE: 0.5834684892590758 Energy of Supercell: -1762.5600000610027 Unrelaxed Cell Volume: 26194.06355853714 Current Relaxed Cell Volume: 26185.14359999403 Current Relaxation Volume: 8.919958543108805 Current Cell: [[ 2.96951143e+01 0.00000000e+00 0.00000000e+00] [-3.39142076e-07 2.96951137e+01 0.00000000e+00] [-1.50785661e-06 -9.82500894e-07 2.96951120e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:41:27 -1759.936532* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.583468 Iterations: 111 Function evaluations: 284 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:41:31 -1759.936532* 0.0010 FIRE: 1 13:41:31 -1759.936532* 0.0010 FIRE: 2 13:41:31 -1759.936534* 0.0009 FIRE: 3 13:41:31 -1759.936537* 0.0009 FIRE: 4 13:41:31 -1759.936540* 0.0008 FIRE: 5 13:41:31 -1759.936543* 0.0007 FIRE: 6 13:41:31 -1759.936547* 0.0007 FIRE: 7 13:41:31 -1759.936551* 0.0006 FIRE: 8 13:41:31 -1759.936556* 0.0006 FIRE: 9 13:41:31 -1759.936561* 0.0005 FIRE: 10 13:41:31 -1759.936565* 0.0004 FIRE: 11 13:41:31 -1759.936570* 0.0003 FIRE: 12 13:41:31 -1759.936573* 0.0004 FIRE: 13 13:41:31 -1759.936576* 0.0005 FIRE: 14 13:41:31 -1759.936578* 0.0006 FIRE: 15 13:41:31 -1759.936579* 0.0005 FIRE: 16 13:41:31 -1759.936579* 0.0004 FIRE: 17 13:41:31 -1759.936579* 0.0004 FIRE: 18 13:41:31 -1759.936580* 0.0004 FIRE: 19 13:41:31 -1759.936580* 0.0004 FIRE: 20 13:41:31 -1759.936581* 0.0004 Optimization terminated successfully. Current function value: 0.583420 Iterations: 178 Function evaluations: 427 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.583419543983382 Vacancy Formation Energy (unrelaxed): 0.6059129891441444 Unrelaxed Cell Volume: 26194.06355853714 Relaxed Cell Volume: 26185.14359999403 Relaxation Volume: 8.919958543108805 Relaxed Cell Vector: [29.6951057713777, -3.4648973873755715e-07, 29.6951066997162, -1.496660648513703e-06, -9.987677140600954e-07, 29.695106937690802] Unrelaxed Cell Vector: [29.698484793305397, 0.0, 29.698484793305397, 0.0, 0.0, 29.698484793305397] Relaxed Cell: [[ 2.96951058e+01 0.00000000e+00 0.00000000e+00] [-3.46489739e-07 2.96951067e+01 0.00000000e+00] [-1.49666065e-06 -9.98767714e-07 2.96951069e+01]] Unrelaxed Cell: [[29.69848479 0. 0. ] [ 0. 29.69848479 0. ] [ 0. 0. 29.69848479]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.6059129891445991, 0.605912989143917, 0.6059129891441444] Formation Energy By Size: [0.5835071251669888, 0.5834129974093685, 0.583419543983382] Relaxation Volume By Size: [8.886441303451647, 8.880364461587305, 8.919958543108805] [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: [0.60591299 0.60591299] Fitting Results: (array([6.05912989e-01, 8.94489369e-11]), 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: [0.58350713 0.583413 ] Fitting Results: (array([0.58331424, 0.01234462]), 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: [8.8864413 8.88036446] Fitting Results: (array([8.87398876, 0.79696287]), 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: [0.60591299 0.60591299] Fitting Results: (array([ 6.05912989e-01, -6.74553124e-11]), 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: [0.583413 0.58341954] Fitting Results: (array([ 0.58342854, -0.00194239]), 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: [8.88036446 8.91995854] Fitting Results: (array([ 8.97434602, -11.74769452]), 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: [0.60591299 0.60591299 0.60591299] Fitting Results: (array([6.05912989e-01, 4.95531761e-11]), array([8.54141235e-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: [0.58350713 0.583413 0.58341954] Fitting Results: (array([0.58336451, 0.00871147]), array([7.08035573e-10]), 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: [8.8864413 8.88036446 8.91995854] Fitting Results: (array([ 8.91812699, -2.39311761]), array([0.00054587]), 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: [0.60591299 0.60591299 0.60591299] Fitting Results: (array([ 6.05912989e-01, -7.48034660e-10, 2.76894478e-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: [0.58350713 0.583413 0.58341954] Fitting Results: (array([ 0.58352088, -0.06390602, 0.25210241]), 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: [8.8864413 8.88036446 8.91995854] Fitting Results: (array([ 9.05542937, -66.15462129, 221.35754112]), 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: [0.60591299 0.60591299 0.60591299] Fitting Results: (array([ 6.05912989e-01, -3.71417993e-10, 5.35238739e-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: [0.58350713 0.583413 0.58341954] Fitting Results: (array([ 0.58349399, -0.02961644, 0.48731551]), 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: [8.8864413 8.88036446 8.91995854] Fitting Results: (array([ 9.03181538, -36.0467842 , 427.88549659]), 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: [0.60591299 0.60591299 0.60591299] Fitting Results: (array([ 6.05912989e-01, -2.47705988e-10, 1.42714767e-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: [0.58350713 0.583413 0.58341954] Fitting Results: (array([ 0.58347666, -0.01835291, 1.29936633]), 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: [8.8864413 8.88036446 8.91995854] Fitting Results: (array([ 9.01660171, -26.15688414, 1140.90357689]), 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: [[0.6059129891432009, 0.6059129891444567], [0.6059129891437534], [0.6059129891454712], [0.605912989145176], [0.6059129891449851]] Formation Energy Fits By Size: [[0.5833142404177664, 0.583428536530104], [0.5833645091069436], [0.5835208817334494], [0.5834939879415643], [0.5834766612089828]] Relaxation Volume Fits By Size: [[8.873988758647664, 8.974346017726251], [8.918126986625111], [9.055429366120872], [9.031815376242772], [9.016601705759335]] [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" 0.6059129891444567 "source-unit" "eV" "source-std-uncert-value" 4.894527569376806e-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" 4.9497474655508995 "source-unit" "angstrom" } "host-b" { "source-value" 4.9497474655508995 "source-unit" "angstrom" } "host-c" { "source-value" 4.9497474655508995 "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" [ "Pb" ] } "reservoir-cohesive-potential-energy" { "source-value" 2.0400000000708243 "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" 4.9497474655508995 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.9497474655508995 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.9497474655508995 "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" [ "Pb" ] } } { "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" 0.583428536530104 "source-unit" "eV" "source-std-uncert-value" 0.00010451448030608293 } "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" 4.9497474655508995 "source-unit" "angstrom" } "host-b" { "source-value" 4.9497474655508995 "source-unit" "angstrom" } "host-c" { "source-value" 4.9497474655508995 "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" [ "Pb" ] } "reservoir-cohesive-potential-energy" { "source-value" 2.0400000000708243 "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" 4.9497474655508995 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.9497474655508995 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.9497474655508995 "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" [ "Pb" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 8.974346017726251 "source-unit" "angstrom^3" "source-std-uncert-value" 0.08307228368577876 } "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" 4.9497474655508995 "source-unit" "angstrom" } "host-b" { "source-value" 4.9497474655508995 "source-unit" "angstrom" } "host-c" { "source-value" 4.9497474655508995 "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" [ "Pb" ] } } ]