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: Pt fcc EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001 [3.92180147767067] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[15.68720591 0. 0. ] [ 0. 15.68720591 0. ] [ 0. 0. 15.68720591]] Unrelaxed Cell Vector: [15.68720591068268, 0.0, 15.68720591068268, 0.0, 0.0, 15.68720591068268] Unrelaxed Cell Energy: -1497.638278927393 Energy of Unrelaxed Cell With Vacancy: -1497.638278927393 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:56:48 -1490.743841* 0.0890 FIRE: 1 18:56:48 -1490.746438* 0.0852 FIRE: 2 18:56:48 -1490.750929* 0.0775 FIRE: 3 18:56:48 -1490.756158* 0.0660 FIRE: 4 18:56:48 -1490.760899* 0.0507 FIRE: 5 18:56:48 -1490.764265* 0.0319 FIRE: 6 18:56:48 -1490.765976* 0.0324 FIRE: 7 18:56:48 -1490.766327* 0.0410 FIRE: 8 18:56:48 -1490.766402* 0.0399 FIRE: 9 18:56:48 -1490.766545* 0.0379 FIRE: 10 18:56:48 -1490.766742* 0.0349 FIRE: 11 18:56:48 -1490.766972* 0.0311 FIRE: 12 18:56:48 -1490.767215* 0.0265 FIRE: 13 18:56:48 -1490.767447* 0.0213 FIRE: 14 18:56:48 -1490.767647* 0.0156 FIRE: 15 18:56:48 -1490.767813* 0.0091 FIRE: 16 18:56:48 -1490.767917* 0.0039 FIRE: 17 18:56:48 -1490.767943* 0.0055 FIRE: 18 18:56:48 -1490.767945* 0.0054 FIRE: 19 18:56:48 -1490.767949* 0.0053 FIRE: 20 18:56:48 -1490.767955* 0.0051 FIRE: 21 18:56:48 -1490.767962* 0.0048 FIRE: 22 18:56:48 -1490.767970* 0.0045 FIRE: 23 18:56:48 -1490.767979* 0.0042 FIRE: 24 18:56:48 -1490.767988* 0.0038 FIRE: 25 18:56:48 -1490.767997* 0.0033 FIRE: 26 18:56:49 -1490.768007* 0.0027 FIRE: 27 18:56:49 -1490.768017* 0.0021 FIRE: 28 18:56:49 -1490.768024* 0.0014 FIRE: 29 18:56:49 -1490.768029* 0.0017 FIRE: 30 18:56:49 -1490.768032* 0.0021 FIRE: 31 18:56:49 -1490.768033* 0.0028 FIRE: 32 18:56:49 -1490.768033* 0.0027 FIRE: 33 18:56:49 -1490.768034* 0.0027 FIRE: 34 18:56:49 -1490.768034* 0.0026 FIRE: 35 18:56:49 -1490.768035* 0.0025 FIRE: 36 18:56:49 -1490.768036* 0.0023 FIRE: 37 18:56:49 -1490.768038* 0.0021 FIRE: 38 18:56:49 -1490.768039* 0.0019 FIRE: 39 18:56:49 -1490.768040* 0.0017 FIRE: 40 18:56:49 -1490.768042* 0.0014 FIRE: 41 18:56:49 -1490.768043* 0.0011 FIRE: 42 18:56:49 -1490.768044* 0.0008 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.017186 Iterations: 539 Function evaluations: 922 Current VFE: 1.0171859110553214 Energy of Supercell: -1497.638278927393 Unrelaxed Cell Volume: 3860.439862417056 Current Relaxed Cell Volume: 3856.8406546294727 Current Relaxation Volume: 3.5992077875830546 Current Cell: [[ 1.56823291e+01 0.00000000e+00 0.00000000e+00] [ 3.45848311e-07 1.56823290e+01 0.00000000e+00] [-1.00277496e-07 -9.41001162e-08 1.56823294e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:56:55 -1490.770943* 0.0042 FIRE: 1 18:56:55 -1490.770946* 0.0039 FIRE: 2 18:56:55 -1490.770950* 0.0032 FIRE: 3 18:56:55 -1490.770954* 0.0024 FIRE: 4 18:56:55 -1490.770958* 0.0013 FIRE: 5 18:56:55 -1490.770961* 0.0009 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.017169 Iterations: 147 Function evaluations: 330 Current VFE: 1.0171687337829098 Energy of Supercell: -1497.638278927393 Unrelaxed Cell Volume: 3860.439862417056 Current Relaxed Cell Volume: 3856.8261471451665 Current Relaxation Volume: 3.613715271889305 Current Cell: [[ 1.56823094e+01 0.00000000e+00 0.00000000e+00] [ 3.54783766e-07 1.56823096e+01 0.00000000e+00] [-1.01404789e-07 -9.31485950e-08 1.56823095e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:56:58 -1490.770961* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.017169 Iterations: 120 Function evaluations: 285 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:02 -1490.770961* 0.0009 FIRE: 1 18:57:02 -1490.770961* 0.0008 FIRE: 2 18:57:02 -1490.770961* 0.0007 FIRE: 3 18:57:02 -1490.770962* 0.0005 FIRE: 4 18:57:02 -1490.770963* 0.0004 FIRE: 5 18:57:02 -1490.770963* 0.0004 FIRE: 6 18:57:02 -1490.770964* 0.0003 FIRE: 7 18:57:02 -1490.770964* 0.0002 FIRE: 8 18:57:02 -1490.770964* 0.0002 FIRE: 9 18:57:02 -1490.770964* 0.0002 FIRE: 10 18:57:03 -1490.770964* 0.0002 FIRE: 11 18:57:03 -1490.770964* 0.0002 FIRE: 12 18:57:03 -1490.770964* 0.0001 FIRE: 13 18:57:03 -1490.770964* 0.0001 FIRE: 14 18:57:03 -1490.770964* 0.0001 FIRE: 15 18:57:03 -1490.770964* 0.0001 FIRE: 16 18:57:03 -1490.770964* 0.0000 FIRE: 17 18:57:03 -1490.770964* 0.0001 FIRE: 18 18:57:03 -1490.770964* 0.0001 FIRE: 19 18:57:03 -1490.770964* 0.0001 FIRE: 20 18:57:03 -1490.770964* 0.0001 Optimization terminated successfully. Current function value: 1.017165 Iterations: 175 Function evaluations: 433 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.0171652686076413 Vacancy Formation Energy (unrelaxed): 1.0442880783109558 Unrelaxed Cell Volume: 3860.439862417056 Relaxed Cell Volume: 3856.8261471451665 Relaxation Volume: 3.613715271889305 Relaxed Cell Vector: [15.682304878427011, 3.6243879622031616e-07, 15.682305260483425, -1.0009809164325052e-07, -9.542692871256162e-08, 15.682305024118001] Unrelaxed Cell Vector: [15.68720591068268, 0.0, 15.68720591068268, 0.0, 0.0, 15.68720591068268] Relaxed Cell: [[ 1.56823049e+01 0.00000000e+00 0.00000000e+00] [ 3.62438796e-07 1.56823053e+01 0.00000000e+00] [-1.00098092e-07 -9.54269287e-08 1.56823050e+01]] Unrelaxed Cell: [[15.68720591 0. 0. ] [ 0. 15.68720591 0. ] [ 0. 0. 15.68720591]] Supercell Size: 5 Unrelaxed Cell: [[19.60900739 0. 0. ] [ 0. 19.60900739 0. ] [ 0. 0. 19.60900739]] Unrelaxed Cell Vector: [19.60900738835335, 0.0, 19.60900738835335, 0.0, 0.0, 19.60900738835335] Unrelaxed Cell Energy: -2925.074763530067 Energy of Unrelaxed Cell With Vacancy: -2925.074763530067 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:17 -2918.180326* 0.0890 FIRE: 1 18:57:17 -2918.182922* 0.0852 FIRE: 2 18:57:17 -2918.187414* 0.0775 FIRE: 3 18:57:17 -2918.192645* 0.0660 FIRE: 4 18:57:17 -2918.197396* 0.0507 FIRE: 5 18:57:17 -2918.200797* 0.0319 FIRE: 6 18:57:17 -2918.202598* 0.0321 FIRE: 7 18:57:17 -2918.203133* 0.0407 FIRE: 8 18:57:17 -2918.203219* 0.0397 FIRE: 9 18:57:17 -2918.203382* 0.0376 FIRE: 10 18:57:17 -2918.203608* 0.0346 FIRE: 11 18:57:17 -2918.203876* 0.0307 FIRE: 12 18:57:17 -2918.204163* 0.0261 FIRE: 13 18:57:17 -2918.204444* 0.0208 FIRE: 14 18:57:17 -2918.204698* 0.0151 FIRE: 15 18:57:18 -2918.204927* 0.0086 FIRE: 16 18:57:18 -2918.205105* 0.0048 FIRE: 17 18:57:18 -2918.205214* 0.0063 FIRE: 18 18:57:18 -2918.205263* 0.0112 FIRE: 19 18:57:18 -2918.205269* 0.0111 FIRE: 20 18:57:18 -2918.205280* 0.0107 FIRE: 21 18:57:18 -2918.205296* 0.0102 FIRE: 22 18:57:18 -2918.205316* 0.0095 FIRE: 23 18:57:18 -2918.205339* 0.0086 FIRE: 24 18:57:18 -2918.205364* 0.0077 FIRE: 25 18:57:18 -2918.205390* 0.0066 FIRE: 26 18:57:18 -2918.205418* 0.0053 FIRE: 27 18:57:18 -2918.205447* 0.0037 FIRE: 28 18:57:18 -2918.205476* 0.0027 FIRE: 29 18:57:18 -2918.205501* 0.0026 FIRE: 30 18:57:18 -2918.205523* 0.0031 FIRE: 31 18:57:18 -2918.205540* 0.0035 FIRE: 32 18:57:18 -2918.205557* 0.0048 FIRE: 33 18:57:18 -2918.205574* 0.0054 FIRE: 34 18:57:18 -2918.205592* 0.0053 FIRE: 35 18:57:18 -2918.205609* 0.0041 FIRE: 36 18:57:18 -2918.205617* 0.0021 FIRE: 37 18:57:18 -2918.205617* 0.0020 FIRE: 38 18:57:18 -2918.205618* 0.0019 FIRE: 39 18:57:18 -2918.205619* 0.0018 FIRE: 40 18:57:18 -2918.205620* 0.0016 FIRE: 41 18:57:18 -2918.205621* 0.0014 FIRE: 42 18:57:18 -2918.205622* 0.0011 FIRE: 43 18:57:18 -2918.205623* 0.0008 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.017494 Iterations: 501 Function evaluations: 865 Current VFE: 1.0174942923372328 Energy of Supercell: -2925.074763530067 Unrelaxed Cell Volume: 7539.921606283305 Current Relaxed Cell Volume: 7536.312623631717 Current Relaxation Volume: 3.6089826515881214 Current Cell: [[ 1.96058782e+01 0.00000000e+00 0.00000000e+00] [-1.80452316e-07 1.96058782e+01 0.00000000e+00] [-4.11311637e-07 6.05144250e-08 1.96058784e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:38 -2918.207120* 0.0012 FIRE: 1 18:57:38 -2918.207120* 0.0011 FIRE: 2 18:57:38 -2918.207121* 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.017493 Iterations: 142 Function evaluations: 317 Current VFE: 1.017493165351425 Energy of Supercell: -2925.074763530067 Unrelaxed Cell Volume: 7539.921606283305 Current Relaxed Cell Volume: 7536.311538279097 Current Relaxation Volume: 3.6100680042081876 Current Cell: [[ 1.96058771e+01 0.00000000e+00 0.00000000e+00] [-1.82083359e-07 1.96058773e+01 0.00000000e+00] [-4.17646664e-07 6.05481955e-08 1.96058776e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:49 -2918.207121* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.017493 Iterations: 125 Function evaluations: 295 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:03 -2918.207121* 0.0009 FIRE: 1 18:58:03 -2918.207121* 0.0008 FIRE: 2 18:58:03 -2918.207122* 0.0006 FIRE: 3 18:58:03 -2918.207122* 0.0005 FIRE: 4 18:58:03 -2918.207122* 0.0003 FIRE: 5 18:58:03 -2918.207123* 0.0002 FIRE: 6 18:58:03 -2918.207123* 0.0002 FIRE: 7 18:58:03 -2918.207123* 0.0003 FIRE: 8 18:58:03 -2918.207123* 0.0003 FIRE: 9 18:58:03 -2918.207123* 0.0003 FIRE: 10 18:58:03 -2918.207123* 0.0003 FIRE: 11 18:58:03 -2918.207123* 0.0002 FIRE: 12 18:58:03 -2918.207123* 0.0002 FIRE: 13 18:58:03 -2918.207123* 0.0002 FIRE: 14 18:58:03 -2918.207123* 0.0001 FIRE: 15 18:58:03 -2918.207123* 0.0001 FIRE: 16 18:58:03 -2918.207123* 0.0001 FIRE: 17 18:58:03 -2918.207123* 0.0001 FIRE: 18 18:58:03 -2918.207123* 0.0001 FIRE: 19 18:58:03 -2918.207123* 0.0001 FIRE: 20 18:58:03 -2918.207123* 0.0001 Optimization terminated successfully. Current function value: 1.017491 Iterations: 184 Function evaluations: 439 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.0174909492952793 Vacancy Formation Energy (unrelaxed): 1.0442880783107285 Unrelaxed Cell Volume: 7539.921606283305 Relaxed Cell Volume: 7536.311538279097 Relaxation Volume: 3.6100680042081876 Relaxed Cell Vector: [19.605874940573504, -1.8575816559574702e-07, 19.605874483768243, -4.1446256457385016e-07, 6.214806498168619e-08, 19.60587485231827] Unrelaxed Cell Vector: [19.60900738835335, 0.0, 19.60900738835335, 0.0, 0.0, 19.60900738835335] Relaxed Cell: [[ 1.96058749e+01 0.00000000e+00 0.00000000e+00] [-1.85758166e-07 1.96058745e+01 0.00000000e+00] [-4.14462565e-07 6.21480650e-08 1.96058749e+01]] Unrelaxed Cell: [[19.60900739 0. 0. ] [ 0. 19.60900739 0. ] [ 0. 0. 19.60900739]] Supercell Size: 6 Unrelaxed Cell: [[23.53080887 0. 0. ] [ 0. 23.53080887 0. ] [ 0. 0. 23.53080887]] Unrelaxed Cell Vector: [23.53080886602402, 0.0, 23.53080886602402, 0.0, 0.0, 23.53080886602402] Unrelaxed Cell Energy: -5054.529191379996 Energy of Unrelaxed Cell With Vacancy: -5054.529191379996 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:11 -5047.634754* 0.0890 FIRE: 1 18:58:11 -5047.637350* 0.0852 FIRE: 2 18:58:11 -5047.641842* 0.0775 FIRE: 3 18:58:11 -5047.647073* 0.0660 FIRE: 4 18:58:11 -5047.651824* 0.0507 FIRE: 5 18:58:11 -5047.655226* 0.0319 FIRE: 6 18:58:11 -5047.657033* 0.0321 FIRE: 7 18:58:11 -5047.657584* 0.0407 FIRE: 8 18:58:11 -5047.657672* 0.0397 FIRE: 9 18:58:11 -5047.657839* 0.0376 FIRE: 10 18:58:11 -5047.658071* 0.0346 FIRE: 11 18:58:11 -5047.658347* 0.0307 FIRE: 12 18:58:11 -5047.658644* 0.0261 FIRE: 13 18:58:11 -5047.658939* 0.0208 FIRE: 14 18:58:11 -5047.659208* 0.0151 FIRE: 15 18:58:11 -5047.659459* 0.0086 FIRE: 16 18:58:11 -5047.659666* 0.0049 FIRE: 17 18:58:11 -5047.659813* 0.0064 FIRE: 18 18:58:11 -5047.659908* 0.0113 FIRE: 19 18:58:11 -5047.659977* 0.0154 FIRE: 20 18:58:11 -5047.660053* 0.0171 FIRE: 21 18:58:11 -5047.660151* 0.0160 FIRE: 22 18:58:11 -5047.660259* 0.0119 FIRE: 23 18:58:11 -5047.660343* 0.0092 FIRE: 24 18:58:11 -5047.660367* 0.0059 FIRE: 25 18:58:11 -5047.660378* 0.0056 FIRE: 26 18:58:11 -5047.660398* 0.0051 FIRE: 27 18:58:11 -5047.660423* 0.0044 FIRE: 28 18:58:11 -5047.660450* 0.0035 FIRE: 29 18:58:11 -5047.660475* 0.0024 FIRE: 30 18:58:11 -5047.660495* 0.0016 FIRE: 31 18:58:11 -5047.660508* 0.0016 FIRE: 32 18:58:11 -5047.660516* 0.0019 FIRE: 33 18:58:11 -5047.660519* 0.0021 FIRE: 34 18:58:11 -5047.660519* 0.0021 FIRE: 35 18:58:11 -5047.660520* 0.0020 FIRE: 36 18:58:11 -5047.660522* 0.0019 FIRE: 37 18:58:11 -5047.660523* 0.0018 FIRE: 38 18:58:11 -5047.660525* 0.0017 FIRE: 39 18:58:11 -5047.660528* 0.0015 FIRE: 40 18:58:11 -5047.660530* 0.0013 FIRE: 41 18:58:11 -5047.660532* 0.0011 FIRE: 42 18:58:11 -5047.660534* 0.0008 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.017639 Iterations: 502 Function evaluations: 861 Current VFE: 1.0176394334848737 Energy of Supercell: -5054.529191379996 Unrelaxed Cell Volume: 13028.98453565756 Current Relaxed Cell Volume: 13025.371453462514 Current Relaxation Volume: 3.613082195046445 Current Cell: [[ 2.35286331e+01 0.00000000e+00 0.00000000e+00] [-5.39984785e-07 2.35286338e+01 0.00000000e+00] [-1.54580835e-07 -9.53490565e-08 2.35286338e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:27 -5047.661402* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.017639 Iterations: 115 Function evaluations: 282 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:32 -5047.661402* 0.0008 FIRE: 1 18:58:32 -5047.661403* 0.0007 FIRE: 2 18:58:32 -5047.661404* 0.0006 FIRE: 3 18:58:32 -5047.661405* 0.0005 FIRE: 4 18:58:32 -5047.661406* 0.0003 FIRE: 5 18:58:32 -5047.661407* 0.0003 FIRE: 6 18:58:32 -5047.661408* 0.0003 FIRE: 7 18:58:32 -5047.661409* 0.0003 FIRE: 8 18:58:32 -5047.661410* 0.0003 FIRE: 9 18:58:32 -5047.661411* 0.0003 FIRE: 10 18:58:32 -5047.661411* 0.0001 FIRE: 11 18:58:32 -5047.661411* 0.0001 FIRE: 12 18:58:32 -5047.661411* 0.0001 FIRE: 13 18:58:32 -5047.661411* 0.0001 FIRE: 14 18:58:32 -5047.661411* 0.0001 FIRE: 15 18:58:32 -5047.661411* 0.0001 FIRE: 16 18:58:32 -5047.661411* 0.0001 FIRE: 17 18:58:32 -5047.661411* 0.0001 FIRE: 18 18:58:32 -5047.661411* 0.0001 FIRE: 19 18:58:32 -5047.661411* 0.0001 FIRE: 20 18:58:32 -5047.661411* 0.0001 Optimization terminated successfully. Current function value: 1.017631 Iterations: 174 Function evaluations: 423 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.0176307077053934 Vacancy Formation Energy (unrelaxed): 1.0442880783175497 Unrelaxed Cell Volume: 13028.98453565756 Relaxed Cell Volume: 13025.371453462514 Relaxation Volume: 3.613082195046445 Relaxed Cell Vector: [23.528634495541823, -5.517609552911327e-07, 23.52863431595034, -1.578968667130145e-07, -9.541650503857073e-08, 23.528634194933915] Unrelaxed Cell Vector: [23.53080886602402, 0.0, 23.53080886602402, 0.0, 0.0, 23.53080886602402] Relaxed Cell: [[ 2.35286345e+01 0.00000000e+00 0.00000000e+00] [-5.51760955e-07 2.35286343e+01 0.00000000e+00] [-1.57896867e-07 -9.54165050e-08 2.35286342e+01]] Unrelaxed Cell: [[23.53080887 0. 0. ] [ 0. 23.53080887 0. ] [ 0. 0. 23.53080887]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.0442880783109558, 1.0442880783107285, 1.0442880783175497] Formation Energy By Size: [1.0171652686076413, 1.0174909492952793, 1.0176307077053934] Relaxation Volume By Size: [3.613715271889305, 3.6100680042081876, 3.613082195046445] [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: [1.04428808 1.04428808] Fitting Results: (array([1.04428808e+00, 2.98163093e-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: [1.01716527 1.01749095] Fitting Results: (array([ 1.01783265, -0.04271222]), 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: [3.61371527 3.610068 ] Fitting Results: (array([3.60624136, 0.47833019]), 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: [1.04428808 1.04428808] Fitting Results: (array([ 1.04428808e+00, -2.02384573e-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: [1.01749095 1.01763071] Fitting Results: (array([ 1.01782268, -0.04146678]), 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: [3.610068 3.6130822] Fitting Results: (array([ 3.61722257, -0.89432036]), 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: [1.04428808 1.04428808 1.04428808] Fitting Results: (array([ 1.04428808e+00, -4.92397317e-10]), array([1.4630633e-23]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.01716527 1.01749095 1.01763071] Fitting Results: (array([ 1.01782826, -0.04239551]), array([5.38044218e-12]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [3.61371527 3.610068 3.6130822 ] Fitting Results: (array([3.61107102, 0.12926799]), array([6.5357e-06]), 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: [1.04428808 1.04428808 1.04428808] Fitting Results: (array([ 1.04428808e+00, -1.09310689e-08, 3.62394008e-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: [1.01716527 1.01749095 1.01763071] Fitting Results: (array([ 1.01781463, -0.03606523, -0.0219765 ]), 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: [3.61371527 3.610068 3.6130822 ] Fitting Results: (array([ 3.6260948 , -6.84758759, 24.22119157]), 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: [1.04428808 1.04428808 1.04428808] Fitting Results: (array([ 1.04428808e+00, -6.00198467e-09, 7.00509859e-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: [1.01716527 1.01749095 1.01763071] Fitting Results: (array([ 1.01781698, -0.03905435, -0.0424807 ]), 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: [3.61371527 3.610068 3.6130822 ] Fitting Results: (array([ 3.62351093, -3.55315413, 46.81971318]), 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: [1.04428808 1.04428808 1.04428808] Fitting Results: (array([ 1.04428808e+00, -4.38286636e-09, 1.86782261e-07]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [1.01716527 1.01749095 1.01763071] Fitting Results: (array([ 1.01781849, -0.04003623, -0.11326952]), 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: [3.61371527 3.610068 3.6130822 ] Fitting Results: (array([ 3.62184623, -2.47099012, 124.83895495]), 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: [[1.0442880783104893, 1.0442880783269197], [1.0442880783177155], [1.0442880783401947], [1.0442880783363284], [1.044288078333837]] Formation Energy Fits By Size: [[1.0178326470659151, 1.0178226835434627], [1.0178282649989925], [1.017814633545189], [1.0178169779547568], [1.0178184883761132]] Relaxation Volume Fits By Size: [[3.606241362706685, 3.6172225670770186], [3.6110710173466676], [3.626094798422585], [3.623510929042023], [3.6218462320750517]] [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" 1.0442880783269197 "source-unit" "eV" "source-std-uncert-value" 8.725779480310942e-06 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 3.92180147767067 "source-unit" "angstrom" } "host-b" { "source-value" 3.92180147767067 "source-unit" "angstrom" } "host-c" { "source-value" 3.92180147767067 "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" [ "Pt" ] } "reservoir-cohesive-potential-energy" { "source-value" 5.850149527060104 "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" 3.92180147767067 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.92180147767067 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.92180147767067 "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" [ "Pt" ] } } { "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" 1.0178226835434627 "source-unit" "eV" "source-std-uncert-value" 1.1871886949690853e-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" 3.92180147767067 "source-unit" "angstrom" } "host-b" { "source-value" 3.92180147767067 "source-unit" "angstrom" } "host-c" { "source-value" 3.92180147767067 "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" [ "Pt" ] } "reservoir-cohesive-potential-energy" { "source-value" 5.850149527060104 "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" 3.92180147767067 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.92180147767067 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.92180147767067 "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" [ "Pt" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 3.6172225670770186 "source-unit" "angstrom^3" "source-std-uncert-value" 0.008968427416865904 } "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" 3.92180147767067 "source-unit" "angstrom" } "host-b" { "source-value" 3.92180147767067 "source-unit" "angstrom" } "host-c" { "source-value" 3.92180147767067 "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" [ "Pt" ] } } ]