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 MEAM_LAMMPS_KimSeolJi_2017_PtTi__MO_280985530673_002 [3.917371556162834] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[15.66948622 0. 0. ] [ 0. 15.66948622 0. ] [ 0. 0. 15.66948622]] Unrelaxed Cell Vector: [15.669486224651337, 0.0, 15.669486224651337, 0.0, 0.0, 15.669486224651337] Unrelaxed Cell Energy: -1477.1200002466335 Energy of Unrelaxed Cell With Vacancy: -1477.1200002466335 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:22 -1469.678596* 0.4122 FIRE: 1 18:33:22 -1469.707753* 0.3687 FIRE: 2 18:33:22 -1469.754020* 0.2868 FIRE: 3 18:33:22 -1469.799152* 0.1761 FIRE: 4 18:33:22 -1469.827307* 0.0627 FIRE: 5 18:33:22 -1469.832854* 0.0686 FIRE: 6 18:33:22 -1469.833514* 0.0658 FIRE: 7 18:33:22 -1469.834741* 0.0602 FIRE: 8 18:33:22 -1469.836367* 0.0522 FIRE: 9 18:33:22 -1469.838171* 0.0419 FIRE: 10 18:33:22 -1469.839917* 0.0344 FIRE: 11 18:33:22 -1469.841396* 0.0280 FIRE: 12 18:33:22 -1469.842459* 0.0209 FIRE: 13 18:33:22 -1469.843098* 0.0134 FIRE: 14 18:33:22 -1469.843276* 0.0243 FIRE: 15 18:33:22 -1469.843299* 0.0239 FIRE: 16 18:33:22 -1469.843346* 0.0233 FIRE: 17 18:33:22 -1469.843412* 0.0224 FIRE: 18 18:33:22 -1469.843494* 0.0212 FIRE: 19 18:33:22 -1469.843589* 0.0197 FIRE: 20 18:33:22 -1469.843691* 0.0180 FIRE: 21 18:33:22 -1469.843796* 0.0161 FIRE: 22 18:33:22 -1469.843909* 0.0137 FIRE: 23 18:33:22 -1469.844023* 0.0109 FIRE: 24 18:33:22 -1469.844130* 0.0077 FIRE: 25 18:33:22 -1469.844221* 0.0052 FIRE: 26 18:33:22 -1469.844289* 0.0056 FIRE: 27 18:33:22 -1469.844337* 0.0071 FIRE: 28 18:33:22 -1469.844371* 0.0078 FIRE: 29 18:33:22 -1469.844404* 0.0076 FIRE: 30 18:33:22 -1469.844437* 0.0082 FIRE: 31 18:33:22 -1469.844461* 0.0074 FIRE: 32 18:33:22 -1469.844464* 0.0072 FIRE: 33 18:33:22 -1469.844469* 0.0069 FIRE: 34 18:33:22 -1469.844477* 0.0064 FIRE: 35 18:33:22 -1469.844486* 0.0058 FIRE: 36 18:33:22 -1469.844495* 0.0050 FIRE: 37 18:33:22 -1469.844505* 0.0042 FIRE: 38 18:33:22 -1469.844513* 0.0033 FIRE: 39 18:33:22 -1469.844520* 0.0022 FIRE: 40 18:33:22 -1469.844524* 0.0010 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.499505 Iterations: 269 Function evaluations: 523 Current VFE: 1.4995047426853034 Energy of Supercell: -1477.1200002466335 Unrelaxed Cell Volume: 3847.372804493734 Current Relaxed Cell Volume: 3842.304909930496 Current Relaxation Volume: 5.067894563238042 Current Cell: [[1.56626034e+01 0.00000000e+00 0.00000000e+00] [2.44808671e-05 1.56626028e+01 0.00000000e+00] [7.52678541e-05 2.91191254e-05 1.56626030e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:28 -1469.850496* 0.0035 FIRE: 1 18:33:28 -1469.850498* 0.0031 FIRE: 2 18:33:28 -1469.850503* 0.0023 FIRE: 3 18:33:28 -1469.850507* 0.0015 FIRE: 4 18:33:28 -1469.850510* 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.499490 Iterations: 303 Function evaluations: 572 Current VFE: 1.4994901709821988 Energy of Supercell: -1477.1200002466335 Unrelaxed Cell Volume: 3847.372804493734 Current Relaxed Cell Volume: 3842.2959622399976 Current Relaxation Volume: 5.076842253736231 Current Cell: [[ 1.56625909e+01 0.00000000e+00 0.00000000e+00] [ 2.82847932e-05 1.56625904e+01 0.00000000e+00] [ 3.09104296e-06 -6.07201094e-06 1.56625915e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:31 -1469.850510* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.499490 Iterations: 187 Function evaluations: 389 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:35 -1469.850510* 0.0009 FIRE: 1 18:33:35 -1469.850510* 0.0008 FIRE: 2 18:33:35 -1469.850511* 0.0007 FIRE: 3 18:33:35 -1469.850511* 0.0005 FIRE: 4 18:33:35 -1469.850512* 0.0004 FIRE: 5 18:33:35 -1469.850512* 0.0002 FIRE: 6 18:33:35 -1469.850512* 0.0002 FIRE: 7 18:33:35 -1469.850512* 0.0002 FIRE: 8 18:33:35 -1469.850512* 0.0002 FIRE: 9 18:33:35 -1469.850512* 0.0001 FIRE: 10 18:33:35 -1469.850512* 0.0001 FIRE: 11 18:33:35 -1469.850512* 0.0001 FIRE: 12 18:33:35 -1469.850512* 0.0001 FIRE: 13 18:33:35 -1469.850512* 0.0000 FIRE: 14 18:33:35 -1469.850512* 0.0001 FIRE: 15 18:33:35 -1469.850512* 0.0001 FIRE: 16 18:33:35 -1469.850512* 0.0001 FIRE: 17 18:33:35 -1469.850512* 0.0001 FIRE: 18 18:33:35 -1469.850512* 0.0001 FIRE: 19 18:33:35 -1469.850512* 0.0001 FIRE: 20 18:33:35 -1469.850512* 0.0000 Optimization terminated successfully. Current function value: 1.499488 Iterations: 212 Function evaluations: 479 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.4994879433008919 Vacancy Formation Energy (unrelaxed): 1.6714039061778294 Unrelaxed Cell Volume: 3847.372804493734 Relaxed Cell Volume: 3842.2959622399976 Relaxation Volume: 5.076842253736231 Relaxed Cell Vector: [15.662587916215546, 5.110690765605936e-07, 15.66258803197794, 3.903092115021584e-06, -7.431779743453879e-06, 15.662588369876502] Unrelaxed Cell Vector: [15.669486224651337, 0.0, 15.669486224651337, 0.0, 0.0, 15.669486224651337] Relaxed Cell: [[ 1.56625879e+01 0.00000000e+00 0.00000000e+00] [ 5.11069077e-07 1.56625880e+01 0.00000000e+00] [ 3.90309212e-06 -7.43177974e-06 1.56625884e+01]] Unrelaxed Cell: [[15.66948622 0. 0. ] [ 0. 15.66948622 0. ] [ 0. 0. 15.66948622]] Supercell Size: 5 Unrelaxed Cell: [[19.58685778 0. 0. ] [ 0. 19.58685778 0. ] [ 0. 0. 19.58685778]] Unrelaxed Cell Vector: [19.58685778081417, 0.0, 19.58685778081417, 0.0, 0.0, 19.58685778081417] Unrelaxed Cell Energy: -2885.00000048162 Energy of Unrelaxed Cell With Vacancy: -2885.00000048162 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:43 -2877.558597* 0.4122 FIRE: 1 18:33:43 -2877.587754* 0.3687 FIRE: 2 18:33:43 -2877.634023* 0.2868 FIRE: 3 18:33:43 -2877.679182* 0.1762 FIRE: 4 18:33:43 -2877.707438* 0.0631 FIRE: 5 18:33:43 -2877.713239* 0.0677 FIRE: 6 18:33:43 -2877.713918* 0.0649 FIRE: 7 18:33:43 -2877.715184* 0.0593 FIRE: 8 18:33:43 -2877.716868* 0.0512 FIRE: 9 18:33:43 -2877.718750* 0.0436 FIRE: 10 18:33:43 -2877.720595* 0.0351 FIRE: 11 18:33:43 -2877.722195* 0.0278 FIRE: 12 18:33:43 -2877.723405* 0.0206 FIRE: 13 18:33:44 -2877.724236* 0.0123 FIRE: 14 18:33:44 -2877.724651* 0.0252 FIRE: 15 18:33:44 -2877.724781* 0.0349 FIRE: 16 18:33:44 -2877.724828* 0.0344 FIRE: 17 18:33:44 -2877.724918* 0.0333 FIRE: 18 18:33:44 -2877.725046* 0.0317 FIRE: 19 18:33:44 -2877.725203* 0.0296 FIRE: 20 18:33:44 -2877.725381* 0.0270 FIRE: 21 18:33:44 -2877.725567* 0.0241 FIRE: 22 18:33:44 -2877.725752* 0.0208 FIRE: 23 18:33:44 -2877.725943* 0.0169 FIRE: 24 18:33:44 -2877.726124* 0.0123 FIRE: 25 18:33:44 -2877.726279* 0.0077 FIRE: 26 18:33:44 -2877.726395* 0.0059 FIRE: 27 18:33:44 -2877.726471* 0.0081 FIRE: 28 18:33:44 -2877.726524* 0.0095 FIRE: 29 18:33:44 -2877.726582* 0.0116 FIRE: 30 18:33:44 -2877.726663* 0.0131 FIRE: 31 18:33:44 -2877.726767* 0.0125 FIRE: 32 18:33:44 -2877.726864* 0.0097 FIRE: 33 18:33:44 -2877.726899* 0.0058 FIRE: 34 18:33:44 -2877.726903* 0.0057 FIRE: 35 18:33:44 -2877.726910* 0.0054 FIRE: 36 18:33:44 -2877.726919* 0.0050 FIRE: 37 18:33:44 -2877.726929* 0.0045 FIRE: 38 18:33:44 -2877.726940* 0.0038 FIRE: 39 18:33:44 -2877.726949* 0.0031 FIRE: 40 18:33:44 -2877.726956* 0.0024 FIRE: 41 18:33:44 -2877.726961* 0.0016 FIRE: 42 18:33:44 -2877.726963* 0.0011 FIRE: 43 18:33:44 -2877.726963* 0.0014 FIRE: 44 18:33:44 -2877.726964* 0.0014 FIRE: 45 18:33:44 -2877.726964* 0.0013 FIRE: 46 18:33:44 -2877.726965* 0.0013 FIRE: 47 18:33:44 -2877.726965* 0.0012 FIRE: 48 18:33:44 -2877.726966* 0.0011 FIRE: 49 18:33:44 -2877.726967* 0.0010 FIRE: 50 18:33:44 -2877.726967* 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: 1.499978 Iterations: 306 Function evaluations: 571 Current VFE: 1.499977768648023 Energy of Supercell: -2885.00000048162 Unrelaxed Cell Volume: 7514.400008776816 Current Relaxed Cell Volume: 7509.341390096865 Current Relaxation Volume: 5.058618679950996 Current Cell: [[ 1.95824617e+01 0.00000000e+00 0.00000000e+00] [-5.27328066e-07 1.95824615e+01 0.00000000e+00] [ 2.48487893e-05 2.03536519e-06 1.95824616e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:03 -2877.730023* 0.0027 FIRE: 1 18:34:03 -2877.730024* 0.0024 FIRE: 2 18:34:03 -2877.730027* 0.0018 FIRE: 3 18:34:03 -2877.730029* 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.499971 Iterations: 182 Function evaluations: 382 Current VFE: 1.4999714197633693 Energy of Supercell: -2885.00000048162 Unrelaxed Cell Volume: 7514.400008776816 Current Relaxed Cell Volume: 7509.337519404956 Current Relaxation Volume: 5.062489371860465 Current Cell: [[ 1.95824581e+01 0.00000000e+00 0.00000000e+00] [-7.38582433e-07 1.95824581e+01 0.00000000e+00] [-1.37291222e-07 2.84558537e-06 1.95824585e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:14 -2877.730029* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.499971 Iterations: 119 Function evaluations: 286 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:22 -2877.730029* 0.0009 FIRE: 1 18:34:22 -2877.730029* 0.0008 FIRE: 2 18:34:22 -2877.730030* 0.0006 FIRE: 3 18:34:22 -2877.730030* 0.0004 FIRE: 4 18:34:22 -2877.730031* 0.0003 FIRE: 5 18:34:22 -2877.730031* 0.0002 FIRE: 6 18:34:22 -2877.730032* 0.0004 FIRE: 7 18:34:22 -2877.730032* 0.0005 FIRE: 8 18:34:22 -2877.730032* 0.0005 FIRE: 9 18:34:22 -2877.730032* 0.0005 FIRE: 10 18:34:22 -2877.730032* 0.0004 FIRE: 11 18:34:22 -2877.730032* 0.0004 FIRE: 12 18:34:22 -2877.730032* 0.0003 FIRE: 13 18:34:22 -2877.730032* 0.0002 FIRE: 14 18:34:22 -2877.730032* 0.0002 FIRE: 15 18:34:22 -2877.730032* 0.0001 FIRE: 16 18:34:22 -2877.730032* 0.0001 FIRE: 17 18:34:22 -2877.730032* 0.0001 FIRE: 18 18:34:22 -2877.730032* 0.0001 FIRE: 19 18:34:22 -2877.730032* 0.0001 FIRE: 20 18:34:22 -2877.730032* 0.0001 Optimization terminated successfully. Current function value: 1.499969 Iterations: 183 Function evaluations: 430 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.4999685503175897 Vacancy Formation Energy (unrelaxed): 1.6714039061785115 Unrelaxed Cell Volume: 7514.400008776816 Relaxed Cell Volume: 7509.337519404956 Relaxation Volume: 5.062489371860465 Relaxed Cell Vector: [19.58245619189028, -7.552606428095828e-07, 19.58245562518585, -1.405737343773601e-07, 2.818012535080147e-06, 19.582456012560975] Unrelaxed Cell Vector: [19.58685778081417, 0.0, 19.58685778081417, 0.0, 0.0, 19.58685778081417] Relaxed Cell: [[ 1.95824562e+01 0.00000000e+00 0.00000000e+00] [-7.55260643e-07 1.95824556e+01 0.00000000e+00] [-1.40573734e-07 2.81801254e-06 1.95824560e+01]] Unrelaxed Cell: [[19.58685778 0. 0. ] [ 0. 19.58685778 0. ] [ 0. 0. 19.58685778]] Supercell Size: 6 Unrelaxed Cell: [[23.50422934 0. 0. ] [ 0. 23.50422934 0. ] [ 0. 0. 23.50422934]] Unrelaxed Cell Vector: [23.504229336977005, 0.0, 23.504229336977005, 0.0, 0.0, 23.504229336977005] Unrelaxed Cell Energy: -4985.280000832176 Energy of Unrelaxed Cell With Vacancy: -4985.280000832176 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:36 -4977.838597* 0.4122 FIRE: 1 18:34:36 -4977.867754* 0.3687 FIRE: 2 18:34:36 -4977.914024* 0.2868 FIRE: 3 18:34:36 -4977.959182* 0.1762 FIRE: 4 18:34:36 -4977.987440* 0.0631 FIRE: 5 18:34:36 -4977.993248* 0.0677 FIRE: 6 18:34:36 -4977.993928* 0.0648 FIRE: 7 18:34:36 -4977.995196* 0.0593 FIRE: 8 18:34:36 -4977.996884* 0.0512 FIRE: 9 18:34:36 -4977.998772* 0.0437 FIRE: 10 18:34:36 -4978.000627* 0.0352 FIRE: 11 18:34:36 -4978.002242* 0.0278 FIRE: 12 18:34:36 -4978.003475* 0.0206 FIRE: 13 18:34:36 -4978.004347* 0.0131 FIRE: 14 18:34:36 -4978.004827* 0.0253 FIRE: 15 18:34:36 -4978.005050* 0.0351 FIRE: 16 18:34:36 -4978.005100* 0.0345 FIRE: 17 18:34:36 -4978.005195* 0.0335 FIRE: 18 18:34:36 -4978.005330* 0.0319 FIRE: 19 18:34:36 -4978.005498* 0.0298 FIRE: 20 18:34:36 -4978.005687* 0.0272 FIRE: 21 18:34:36 -4978.005888* 0.0243 FIRE: 22 18:34:36 -4978.006088* 0.0211 FIRE: 23 18:34:37 -4978.006298* 0.0171 FIRE: 24 18:34:37 -4978.006503* 0.0126 FIRE: 25 18:34:37 -4978.006688* 0.0079 FIRE: 26 18:34:37 -4978.006841* 0.0066 FIRE: 27 18:34:37 -4978.006962* 0.0088 FIRE: 28 18:34:37 -4978.007069* 0.0102 FIRE: 29 18:34:37 -4978.007189* 0.0109 FIRE: 30 18:34:37 -4978.007342* 0.0124 FIRE: 31 18:34:37 -4978.007524* 0.0118 FIRE: 32 18:34:37 -4978.007698* 0.0088 FIRE: 33 18:34:37 -4978.007802* 0.0048 FIRE: 34 18:34:37 -4978.007796* 0.0057 FIRE: 35 18:34:37 -4978.007803* 0.0054 FIRE: 36 18:34:37 -4978.007815* 0.0050 FIRE: 37 18:34:37 -4978.007831* 0.0043 FIRE: 38 18:34:37 -4978.007847* 0.0035 FIRE: 39 18:34:37 -4978.007862* 0.0026 FIRE: 40 18:34:37 -4978.007873* 0.0017 FIRE: 41 18:34:37 -4978.007879* 0.0016 FIRE: 42 18:34:37 -4978.007882* 0.0021 FIRE: 43 18:34:37 -4978.007883* 0.0023 FIRE: 44 18:34:37 -4978.007884* 0.0022 FIRE: 45 18:34:37 -4978.007885* 0.0022 FIRE: 46 18:34:37 -4978.007886* 0.0021 FIRE: 47 18:34:37 -4978.007887* 0.0019 FIRE: 48 18:34:37 -4978.007889* 0.0017 FIRE: 49 18:34:37 -4978.007891* 0.0015 FIRE: 50 18:34:37 -4978.007893* 0.0013 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.500339 Iterations: 360 Function evaluations: 660 Current VFE: 1.5003386230355318 Energy of Supercell: -4985.280000832176 Unrelaxed Cell Volume: 12984.883215166326 Current Relaxed Cell Volume: 12979.825688726582 Current Relaxation Volume: 5.057526439744834 Current Cell: [[2.35011777e+01 0.00000000e+00 0.00000000e+00] [1.46972339e-08 2.35011778e+01 0.00000000e+00] [2.68070589e-06 2.62406580e-06 2.35011767e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:02 -4978.009662* 0.0019 FIRE: 1 18:35:02 -4978.009664* 0.0017 FIRE: 2 18:35:02 -4978.009666* 0.0012 FIRE: 3 18:35:02 -4978.009668* 0.0006 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.500333 Iterations: 129 Function evaluations: 308 Current VFE: 1.5003325575835333 Energy of Supercell: -4985.280000832176 Unrelaxed Cell Volume: 12984.883215166326 Current Relaxed Cell Volume: 12979.82390905649 Current Relaxation Volume: 5.059306109837053 Current Cell: [[2.35011758e+01 0.00000000e+00 0.00000000e+00] [1.52105442e-08 2.35011773e+01 0.00000000e+00] [2.66103682e-06 2.62077600e-06 2.35011758e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:12 -4978.009668* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.500333 Iterations: 119 Function evaluations: 295 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:18 -4978.009668* 0.0006 FIRE: 1 18:35:18 -4978.009669* 0.0006 FIRE: 2 18:35:18 -4978.009669* 0.0005 FIRE: 3 18:35:18 -4978.009670* 0.0004 FIRE: 4 18:35:18 -4978.009671* 0.0003 FIRE: 5 18:35:18 -4978.009671* 0.0002 FIRE: 6 18:35:18 -4978.009671* 0.0002 FIRE: 7 18:35:18 -4978.009672* 0.0002 FIRE: 8 18:35:18 -4978.009672* 0.0002 FIRE: 9 18:35:18 -4978.009672* 0.0002 FIRE: 10 18:35:18 -4978.009672* 0.0001 FIRE: 11 18:35:18 -4978.009672* 0.0001 FIRE: 12 18:35:18 -4978.009672* 0.0001 FIRE: 13 18:35:18 -4978.009672* 0.0001 FIRE: 14 18:35:18 -4978.009672* 0.0001 FIRE: 15 18:35:18 -4978.009672* 0.0000 FIRE: 16 18:35:18 -4978.009672* 0.0000 FIRE: 17 18:35:19 -4978.009672* 0.0000 FIRE: 18 18:35:19 -4978.009672* 0.0000 FIRE: 19 18:35:19 -4978.009672* 0.0001 FIRE: 20 18:35:19 -4978.009672* 0.0001 Optimization terminated successfully. Current function value: 1.500329 Iterations: 150 Function evaluations: 397 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.500329239358507 Vacancy Formation Energy (unrelaxed): 1.6714039061789663 Unrelaxed Cell Volume: 12984.883215166326 Relaxed Cell Volume: 12979.82390905649 Relaxation Volume: 5.059306109837053 Relaxed Cell Vector: [23.501175693867875, 1.55197219565344e-08, 23.501176073409454, 2.698090976639278e-06, 2.609346758120816e-06, 23.50117564017967] Unrelaxed Cell Vector: [23.504229336977005, 0.0, 23.504229336977005, 0.0, 0.0, 23.504229336977005] Relaxed Cell: [[2.35011757e+01 0.00000000e+00 0.00000000e+00] [1.55197220e-08 2.35011761e+01 0.00000000e+00] [2.69809098e-06 2.60934676e-06 2.35011756e+01]] Unrelaxed Cell: [[23.50422934 0. 0. ] [ 0. 23.50422934 0. ] [ 0. 0. 23.50422934]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.6714039061778294, 1.6714039061785115, 1.6714039061789663] Formation Energy By Size: [1.4994879433008919, 1.4999685503175897, 1.500329239358507] Relaxation Volume By Size: [5.076842253736231, 5.062489371860465, 5.059306109837053] [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: [1.67140391 1.67140391] Fitting Results: (array([ 1.67140391e+00, -8.94489437e-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: [1.49948794 1.49996855] Fitting Results: (array([ 1.50047279, -0.06303043]), 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: [5.07684225 5.06248937] Fitting Results: (array([5.04743061, 1.88234516]), 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: [1.67140391 1.67140391] Fitting Results: (array([ 1.67140391e+00, -1.34910625e-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: [1.49996855 1.50032924] Fitting Results: (array([ 1.50082469, -0.10701763]), 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: [5.06248937 5.05930611] Fitting Results: (array([5.0549335 , 0.94448434]), 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: [1.67140391 1.67140391 1.67140391] Fitting Results: (array([ 1.67140391e+00, -1.01027067e-10]), array([7.16785154e-27]), 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: [1.49948794 1.49996855 1.50032924] Fitting Results: (array([ 1.50062756, -0.07421628]), array([6.71157971e-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: [5.07684225 5.06248937 5.05930611] Fitting Results: (array([5.05073046, 1.64384909]), array([3.05104721e-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: [1.67140391 1.67140391 1.67140391] Fitting Results: (array([ 1.67140391e+00, -3.32078234e-10, 8.02128507e-10]), 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: [1.49948794 1.49996855 1.50032924] Fitting Results: (array([ 1.50110901, -0.29779273, 0.77617889]), 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: [5.07684225 5.06248937 5.05930611] Fitting Results: (array([ 5.06099543, -3.12307397, 16.54908223]), 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: [1.67140391 1.67140391 1.67140391] Fitting Results: (array([ 1.67140391e+00, -2.22977112e-10, 1.55051937e-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: [1.49948794 1.49996855 1.50032924] Fitting Results: (array([ 1.5010262 , -0.19222114, 1.5003586 ]), 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: [5.07684225 5.06248937 5.05930611] Fitting Results: (array([ 5.05923001, -0.87215869, 31.98947835]), 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: [1.67140391 1.67140391 1.67140391] Fitting Results: (array([ 1.67140391e+00, -1.87139313e-10, 4.13426747e-09]), 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: [1.49948794 1.49996855 1.50032924] Fitting Results: (array([ 1.50097286, -0.15754271, 4.00052 ]), 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: [5.07684225 5.06248937 5.05930611] Fitting Results: (array([ 5.05809261, -0.13277223, 85.2959742 ]), 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: [[1.6714039061792263, 1.671403906179591], [1.671403906179387], [1.6714039061798853], [1.6714039061798], [1.6714039061797439]] Formation Energy Fits By Size: [[1.5004727937449436, 1.5008246913377892], [1.5006275621824277], [1.5011090059492271], [1.5010262047022433], [1.500972858745302]] Relaxation Volume Fits By Size: [[5.047430610548183, 5.054933497167531], [5.05073046272763], [5.060995432052034], [5.059230008301801], [5.058092607323042]] [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" 1.671403906179591 "source-unit" "eV" "source-std-uncert-value" 3.3182250263053124e-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" 3.917371556162834 "source-unit" "angstrom" } "host-b" { "source-value" 3.917371556162834 "source-unit" "angstrom" } "host-c" { "source-value" 3.917371556162834 "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" 5.770000000963487 "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" 3.917371556162834 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.917371556162834 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.917371556162834 "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" 1.5008246913377892 "source-unit" "eV" "source-std-uncert-value" 0.00028433397421772413 } "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" 3.917371556162834 "source-unit" "angstrom" } "host-b" { "source-value" 3.917371556162834 "source-unit" "angstrom" } "host-c" { "source-value" 3.917371556162834 "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" 5.770000000963487 "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" 3.917371556162834 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.917371556162834 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.917371556162834 "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" 5.054933497167531 "source-unit" "angstrom^3" "source-std-uncert-value" 0.006114602741509715 } "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" 3.917371556162834 "source-unit" "angstrom" } "host-b" { "source-value" 3.917371556162834 "source-unit" "angstrom" } "host-c" { "source-value" 3.917371556162834 "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" ] } } ]