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_Pt__MO_637493005914_001 [3.921837165951729] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[15.68734866 0. 0. ] [ 0. 15.68734866 0. ] [ 0. 0. 15.68734866]] Unrelaxed Cell Vector: [15.687348663806915, 0.0, 15.687348663806915, 0.0, 0.0, 15.687348663806915] Unrelaxed Cell Energy: -1497.6342431324729 Energy of Unrelaxed Cell With Vacancy: -1497.6342431324729 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:56:48 -1490.739690* 0.0889 FIRE: 1 18:56:48 -1490.742284* 0.0851 FIRE: 2 18:56:48 -1490.746771* 0.0774 FIRE: 3 18:56:48 -1490.751990* 0.0659 FIRE: 4 18:56:48 -1490.756718* 0.0506 FIRE: 5 18:56:48 -1490.760070* 0.0317 FIRE: 6 18:56:48 -1490.761765* 0.0324 FIRE: 7 18:56:48 -1490.762105* 0.0410 FIRE: 8 18:56:48 -1490.762180* 0.0399 FIRE: 9 18:56:48 -1490.762323* 0.0379 FIRE: 10 18:56:48 -1490.762520* 0.0349 FIRE: 11 18:56:48 -1490.762751* 0.0311 FIRE: 12 18:56:48 -1490.762994* 0.0265 FIRE: 13 18:56:48 -1490.763226* 0.0213 FIRE: 14 18:56:48 -1490.763426* 0.0156 FIRE: 15 18:56:48 -1490.763592* 0.0091 FIRE: 16 18:56:48 -1490.763696* 0.0039 FIRE: 17 18:56:48 -1490.763721* 0.0055 FIRE: 18 18:56:48 -1490.763723* 0.0054 FIRE: 19 18:56:48 -1490.763727* 0.0053 FIRE: 20 18:56:48 -1490.763732* 0.0051 FIRE: 21 18:56:48 -1490.763739* 0.0048 FIRE: 22 18:56:48 -1490.763747* 0.0045 FIRE: 23 18:56:48 -1490.763756* 0.0041 FIRE: 24 18:56:48 -1490.763765* 0.0037 FIRE: 25 18:56:48 -1490.763774* 0.0033 FIRE: 26 18:56:48 -1490.763784* 0.0027 FIRE: 27 18:56:48 -1490.763793* 0.0020 FIRE: 28 18:56:48 -1490.763801* 0.0014 FIRE: 29 18:56:48 -1490.763806* 0.0016 FIRE: 30 18:56:48 -1490.763808* 0.0021 FIRE: 31 18:56:48 -1490.763809* 0.0028 FIRE: 32 18:56:48 -1490.763809* 0.0027 FIRE: 33 18:56:48 -1490.763810* 0.0027 FIRE: 34 18:56:48 -1490.763810* 0.0026 FIRE: 35 18:56:48 -1490.763811* 0.0025 FIRE: 36 18:56:48 -1490.763812* 0.0023 FIRE: 37 18:56:48 -1490.763814* 0.0021 FIRE: 38 18:56:48 -1490.763815* 0.0019 FIRE: 39 18:56:48 -1490.763816* 0.0017 FIRE: 40 18:56:48 -1490.763818* 0.0014 FIRE: 41 18:56:48 -1490.763819* 0.0011 FIRE: 42 18:56:48 -1490.763820* 0.0008 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.017399 Iterations: 439 Function evaluations: 771 Current VFE: 1.0173987860625857 Energy of Supercell: -1497.6342431324729 Unrelaxed Cell Volume: 3860.5452530524594 Current Relaxed Cell Volume: 3856.9541487360234 Current Relaxation Volume: 3.591104316436031 Current Cell: [[1.56824824e+01 0.00000000e+00 0.00000000e+00] [2.50870916e-06 1.56824853e+01 0.00000000e+00] [5.34040193e-05 3.41873206e-05 1.56824813e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:56:53 -1490.766711* 0.0042 FIRE: 1 18:56:53 -1490.766713* 0.0039 FIRE: 2 18:56:53 -1490.766717* 0.0032 FIRE: 3 18:56:53 -1490.766721* 0.0024 FIRE: 4 18:56:53 -1490.766725* 0.0013 FIRE: 5 18:56:53 -1490.766727* 0.0009 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.017382 Iterations: 343 Function evaluations: 629 Current VFE: 1.0173819482797626 Energy of Supercell: -1497.6342431324729 Unrelaxed Cell Volume: 3860.5452530524594 Current Relaxed Cell Volume: 3856.9396942821286 Current Relaxation Volume: 3.6055587703308447 Current Cell: [[ 1.56824635e+01 0.00000000e+00 0.00000000e+00] [ 9.92399140e-08 1.56824632e+01 0.00000000e+00] [-2.97007799e-07 -1.00395292e-07 1.56824636e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:56:57 -1490.766727* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.017382 Iterations: 112 Function evaluations: 276 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:56:59 -1490.766727* 0.0009 FIRE: 1 18:56:59 -1490.766728* 0.0008 FIRE: 2 18:56:59 -1490.766728* 0.0007 FIRE: 3 18:56:59 -1490.766729* 0.0005 FIRE: 4 18:56:59 -1490.766729* 0.0004 FIRE: 5 18:56:59 -1490.766730* 0.0004 FIRE: 6 18:56:59 -1490.766730* 0.0003 FIRE: 7 18:56:59 -1490.766731* 0.0002 FIRE: 8 18:56:59 -1490.766731* 0.0002 FIRE: 9 18:56:59 -1490.766731* 0.0002 FIRE: 10 18:56:59 -1490.766731* 0.0002 FIRE: 11 18:56:59 -1490.766731* 0.0002 FIRE: 12 18:56:59 -1490.766731* 0.0001 FIRE: 13 18:56:59 -1490.766731* 0.0001 FIRE: 14 18:56:59 -1490.766731* 0.0001 FIRE: 15 18:56:59 -1490.766731* 0.0001 FIRE: 16 18:56:59 -1490.766731* 0.0000 FIRE: 17 18:56:59 -1490.766731* 0.0001 FIRE: 18 18:56:59 -1490.766731* 0.0001 FIRE: 19 18:56:59 -1490.766731* 0.0001 FIRE: 20 18:56:59 -1490.766731* 0.0001 Optimization terminated successfully. Current function value: 1.017379 Iterations: 170 Function evaluations: 424 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.017378610332571 Vacancy Formation Energy (unrelaxed): 1.0444195138111354 Unrelaxed Cell Volume: 3860.5452530524594 Relaxed Cell Volume: 3856.9396942821286 Relaxation Volume: 3.6055587703308447 Relaxed Cell Vector: [15.682459152143903, 9.839752498936746e-08, 15.68245916009263, -3.0388854359136136e-07, -1.0161323513434312e-07, 15.68245925101251] Unrelaxed Cell Vector: [15.687348663806915, 0.0, 15.687348663806915, 0.0, 0.0, 15.687348663806915] Relaxed Cell: [[ 1.56824592e+01 0.00000000e+00 0.00000000e+00] [ 9.83975250e-08 1.56824592e+01 0.00000000e+00] [-3.03888544e-07 -1.01613235e-07 1.56824593e+01]] Unrelaxed Cell: [[15.68734866 0. 0. ] [ 0. 15.68734866 0. ] [ 0. 0. 15.68734866]] Supercell Size: 5 Unrelaxed Cell: [[19.60918583 0. 0. ] [ 0. 19.60918583 0. ] [ 0. 0. 19.60918583]] Unrelaxed Cell Vector: [19.609185829758644, 0.0, 19.609185829758644, 0.0, 0.0, 19.609185829758644] Unrelaxed Cell Energy: -2925.0668811180904 Energy of Unrelaxed Cell With Vacancy: -2925.0668811180904 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:04 -2918.172328* 0.0889 FIRE: 1 18:57:04 -2918.174922* 0.0851 FIRE: 2 18:57:04 -2918.179409* 0.0774 FIRE: 3 18:57:04 -2918.184630* 0.0659 FIRE: 4 18:57:04 -2918.189369* 0.0506 FIRE: 5 18:57:04 -2918.192755* 0.0318 FIRE: 6 18:57:04 -2918.194542* 0.0322 FIRE: 7 18:57:04 -2918.195065* 0.0408 FIRE: 8 18:57:04 -2918.195151* 0.0397 FIRE: 9 18:57:04 -2918.195315* 0.0376 FIRE: 10 18:57:04 -2918.195541* 0.0346 FIRE: 11 18:57:04 -2918.195809* 0.0307 FIRE: 12 18:57:04 -2918.196096* 0.0261 FIRE: 13 18:57:04 -2918.196377* 0.0208 FIRE: 14 18:57:04 -2918.196631* 0.0151 FIRE: 15 18:57:04 -2918.196860* 0.0086 FIRE: 16 18:57:04 -2918.197036* 0.0047 FIRE: 17 18:57:04 -2918.197145* 0.0063 FIRE: 18 18:57:04 -2918.197192* 0.0113 FIRE: 19 18:57:04 -2918.197197* 0.0111 FIRE: 20 18:57:04 -2918.197209* 0.0108 FIRE: 21 18:57:04 -2918.197225* 0.0102 FIRE: 22 18:57:04 -2918.197245* 0.0095 FIRE: 23 18:57:04 -2918.197268* 0.0087 FIRE: 24 18:57:04 -2918.197293* 0.0077 FIRE: 25 18:57:04 -2918.197318* 0.0066 FIRE: 26 18:57:04 -2918.197346* 0.0053 FIRE: 27 18:57:04 -2918.197375* 0.0037 FIRE: 28 18:57:04 -2918.197403* 0.0027 FIRE: 29 18:57:04 -2918.197429* 0.0026 FIRE: 30 18:57:04 -2918.197450* 0.0030 FIRE: 31 18:57:04 -2918.197467* 0.0035 FIRE: 32 18:57:04 -2918.197483* 0.0048 FIRE: 33 18:57:04 -2918.197500* 0.0055 FIRE: 34 18:57:04 -2918.197518* 0.0053 FIRE: 35 18:57:04 -2918.197534* 0.0042 FIRE: 36 18:57:04 -2918.197541* 0.0021 FIRE: 37 18:57:04 -2918.197542* 0.0021 FIRE: 38 18:57:04 -2918.197543* 0.0020 FIRE: 39 18:57:04 -2918.197544* 0.0018 FIRE: 40 18:57:04 -2918.197545* 0.0016 FIRE: 41 18:57:05 -2918.197546* 0.0014 FIRE: 42 18:57:05 -2918.197547* 0.0011 FIRE: 43 18:57:05 -2918.197548* 0.0008 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.017708 Iterations: 553 Function evaluations: 954 Current VFE: 1.0177076563677474 Energy of Supercell: -2925.0668811180904 Unrelaxed Cell Volume: 7540.127447368077 Current Relaxed Cell Volume: 7536.527055568267 Current Relaxation Volume: 3.600391799809586 Current Cell: [[ 1.96060636e+01 0.00000000e+00 0.00000000e+00] [ 4.76658143e-07 1.96060645e+01 0.00000000e+00] [-2.88929369e-07 -2.35904742e-07 1.96060645e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:24 -2918.199040* 0.0011 FIRE: 1 18:57:24 -2918.199040* 0.0010 FIRE: 2 18:57:24 -2918.199041* 0.0008 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.017707 Iterations: 142 Function evaluations: 313 Current VFE: 1.0177065319076064 Energy of Supercell: -2925.0668811180904 Unrelaxed Cell Volume: 7540.127447368077 Current Relaxed Cell Volume: 7536.526038710784 Current Relaxation Volume: 3.6014086572931774 Current Cell: [[ 1.96060631e+01 0.00000000e+00 0.00000000e+00] [ 4.88801423e-07 1.96060635e+01 0.00000000e+00] [-2.88908951e-07 -2.43034541e-07 1.96060634e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:31 -2918.199041* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.017707 Iterations: 109 Function evaluations: 269 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:40 -2918.199041* 0.0008 FIRE: 1 18:57:40 -2918.199041* 0.0008 FIRE: 2 18:57:40 -2918.199041* 0.0007 FIRE: 3 18:57:40 -2918.199042* 0.0005 FIRE: 4 18:57:40 -2918.199042* 0.0003 FIRE: 5 18:57:40 -2918.199043* 0.0002 FIRE: 6 18:57:40 -2918.199043* 0.0002 FIRE: 7 18:57:40 -2918.199043* 0.0003 FIRE: 8 18:57:40 -2918.199043* 0.0003 FIRE: 9 18:57:40 -2918.199043* 0.0003 FIRE: 10 18:57:40 -2918.199043* 0.0003 FIRE: 11 18:57:40 -2918.199043* 0.0002 FIRE: 12 18:57:40 -2918.199043* 0.0002 FIRE: 13 18:57:40 -2918.199043* 0.0002 FIRE: 14 18:57:40 -2918.199043* 0.0001 FIRE: 15 18:57:40 -2918.199043* 0.0001 FIRE: 16 18:57:40 -2918.199043* 0.0001 FIRE: 17 18:57:40 -2918.199043* 0.0001 FIRE: 18 18:57:40 -2918.199043* 0.0001 FIRE: 19 18:57:40 -2918.199043* 0.0001 FIRE: 20 18:57:40 -2918.199043* 0.0001 Optimization terminated successfully. Current function value: 1.017704 Iterations: 182 Function evaluations: 435 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.017704332025005 Vacancy Formation Energy (unrelaxed): 1.0444195138043142 Unrelaxed Cell Volume: 7540.127447368077 Relaxed Cell Volume: 7536.526038710784 Relaxation Volume: 3.6014086572931774 Relaxed Cell Vector: [19.60606070434082, 4.852192597198011e-07, 19.606060617868295, -2.899780659801114e-07, -2.493238532810683e-07, 19.606060900560628] Unrelaxed Cell Vector: [19.609185829758644, 0.0, 19.609185829758644, 0.0, 0.0, 19.609185829758644] Relaxed Cell: [[ 1.96060607e+01 0.00000000e+00 0.00000000e+00] [ 4.85219260e-07 1.96060606e+01 0.00000000e+00] [-2.89978066e-07 -2.49323853e-07 1.96060609e+01]] Unrelaxed Cell: [[19.60918583 0. 0. ] [ 0. 19.60918583 0. ] [ 0. 0. 19.60918583]] Supercell Size: 6 Unrelaxed Cell: [[23.531023 0. 0. ] [ 0. 23.531023 0. ] [ 0. 0. 23.531023]] Unrelaxed Cell Vector: [23.531022995710373, 0.0, 23.531022995710373, 0.0, 0.0, 23.531022995710373] Unrelaxed Cell Energy: -5054.515570572089 Energy of Unrelaxed Cell With Vacancy: -5054.515570572089 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:52 -5047.621017* 0.0889 FIRE: 1 18:57:52 -5047.623611* 0.0851 FIRE: 2 18:57:52 -5047.628098* 0.0774 FIRE: 3 18:57:52 -5047.633320* 0.0659 FIRE: 4 18:57:52 -5047.638058* 0.0506 FIRE: 5 18:57:52 -5047.641446* 0.0318 FIRE: 6 18:57:52 -5047.643238* 0.0322 FIRE: 7 18:57:52 -5047.643778* 0.0408 FIRE: 8 18:57:52 -5047.643865* 0.0397 FIRE: 9 18:57:52 -5047.644033* 0.0376 FIRE: 10 18:57:52 -5047.644265* 0.0346 FIRE: 11 18:57:52 -5047.644542* 0.0307 FIRE: 12 18:57:52 -5047.644839* 0.0260 FIRE: 13 18:57:52 -5047.645134* 0.0208 FIRE: 14 18:57:52 -5047.645403* 0.0151 FIRE: 15 18:57:52 -5047.645654* 0.0086 FIRE: 16 18:57:52 -5047.645859* 0.0048 FIRE: 17 18:57:52 -5047.646005* 0.0064 FIRE: 18 18:57:52 -5047.646098* 0.0113 FIRE: 19 18:57:52 -5047.646166* 0.0155 FIRE: 20 18:57:52 -5047.646240* 0.0172 FIRE: 21 18:57:52 -5047.646336* 0.0160 FIRE: 22 18:57:52 -5047.646444* 0.0119 FIRE: 23 18:57:53 -5047.646527* 0.0093 FIRE: 24 18:57:53 -5047.646552* 0.0059 FIRE: 25 18:57:53 -5047.646562* 0.0057 FIRE: 26 18:57:53 -5047.646582* 0.0052 FIRE: 27 18:57:53 -5047.646608* 0.0044 FIRE: 28 18:57:53 -5047.646635* 0.0035 FIRE: 29 18:57:53 -5047.646660* 0.0024 FIRE: 30 18:57:53 -5047.646680* 0.0016 FIRE: 31 18:57:53 -5047.646693* 0.0016 FIRE: 32 18:57:53 -5047.646700* 0.0019 FIRE: 33 18:57:53 -5047.646703* 0.0021 FIRE: 34 18:57:53 -5047.646704* 0.0021 FIRE: 35 18:57:53 -5047.646705* 0.0020 FIRE: 36 18:57:53 -5047.646706* 0.0019 FIRE: 37 18:57:53 -5047.646708* 0.0018 FIRE: 38 18:57:53 -5047.646710* 0.0017 FIRE: 39 18:57:53 -5047.646712* 0.0015 FIRE: 40 18:57:53 -5047.646714* 0.0013 FIRE: 41 18:57:53 -5047.646716* 0.0011 FIRE: 42 18:57:53 -5047.646718* 0.0008 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.017853 Iterations: 325 Function evaluations: 598 Current VFE: 1.0178529097274804 Energy of Supercell: -5054.515570572089 Unrelaxed Cell Volume: 13029.340229052048 Current Relaxed Cell Volume: 13025.736132875734 Current Relaxation Volume: 3.6040961763137602 Current Cell: [[ 2.35288538e+01 0.00000000e+00 0.00000000e+00] [-9.11020915e-07 2.35288532e+01 0.00000000e+00] [ 1.02007152e-07 1.81872529e-07 2.35288524e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:22 -5047.647584* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.017853 Iterations: 129 Function evaluations: 300 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:33 -5047.647584* 0.0008 FIRE: 1 18:58:33 -5047.647584* 0.0007 FIRE: 2 18:58:33 -5047.647585* 0.0006 FIRE: 3 18:58:33 -5047.647586* 0.0005 FIRE: 4 18:58:33 -5047.647587* 0.0003 FIRE: 5 18:58:33 -5047.647589* 0.0003 FIRE: 6 18:58:33 -5047.647590* 0.0003 FIRE: 7 18:58:33 -5047.647591* 0.0003 FIRE: 8 18:58:33 -5047.647592* 0.0003 FIRE: 9 18:58:33 -5047.647592* 0.0003 FIRE: 10 18:58:34 -5047.647593* 0.0001 FIRE: 11 18:58:34 -5047.647593* 0.0001 FIRE: 12 18:58:34 -5047.647593* 0.0001 FIRE: 13 18:58:34 -5047.647593* 0.0001 FIRE: 14 18:58:34 -5047.647593* 0.0001 FIRE: 15 18:58:34 -5047.647593* 0.0001 FIRE: 16 18:58:34 -5047.647593* 0.0001 FIRE: 17 18:58:34 -5047.647593* 0.0001 FIRE: 18 18:58:34 -5047.647593* 0.0001 FIRE: 19 18:58:34 -5047.647593* 0.0001 FIRE: 20 18:58:34 -5047.647593* 0.0001 Optimization terminated successfully. Current function value: 1.017844 Iterations: 197 Function evaluations: 450 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.0178441513744474 Vacancy Formation Energy (unrelaxed): 1.0444195138134091 Unrelaxed Cell Volume: 13029.340229052048 Relaxed Cell Volume: 13025.736132875734 Relaxation Volume: 3.6040961763137602 Relaxed Cell Vector: [23.52885447138423, -9.1650162252284e-07, 23.528853901031567, 1.0537962578714805e-07, 1.7816230199524819e-07, 23.52885360974628] Unrelaxed Cell Vector: [23.531022995710373, 0.0, 23.531022995710373, 0.0, 0.0, 23.531022995710373] Relaxed Cell: [[ 2.35288545e+01 0.00000000e+00 0.00000000e+00] [-9.16501623e-07 2.35288539e+01 0.00000000e+00] [ 1.05379626e-07 1.78162302e-07 2.35288536e+01]] Unrelaxed Cell: [[23.531023 0. 0. ] [ 0. 23.531023 0. ] [ 0. 0. 23.531023]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.0444195138111354, 1.0444195138043142, 1.0444195138134091] Formation Energy By Size: [1.017378610332571, 1.017704332025005, 1.0178441513744474] Relaxation Volume By Size: [3.6055587703308447, 3.6014086572931774, 3.6040961763137602] [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: [1.04441951 1.04441951] Fitting Results: (array([1.04441951e+00, 8.94571756e-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: [1.01737861 1.01770433] Fitting Results: (array([ 1.01804607, -0.0427176 ]), 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: [3.60555877 3.60140866] Fitting Results: (array([3.59705444, 0.54427712]), 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: [1.04441951 1.04441951] Fitting Results: (array([ 1.04441951e+00, -2.69849203e-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: [1.01770433 1.01784415] Fitting Results: (array([ 1.01803621, -0.04148486]), 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: [3.60140866 3.60409618] Fitting Results: (array([ 3.60778782, -0.79739575]), 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: [1.04441951 1.04441951 1.04441951] Fitting Results: (array([ 1.04441951e+00, -1.91318411e-11]), array([4.47823084e-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: [1.01737861 1.01770433 1.01784415] Fitting Results: (array([ 1.01804174, -0.04240412]), array([5.27124324e-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: [3.60555877 3.60140866 3.60409618] Fitting Results: (array([3.6017751 , 0.20309248]), array([6.2440362e-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: [1.04441951 1.04441951 1.04441951] Fitting Results: (array([ 1.04441951e+00, -1.82819131e-08, 6.34019606e-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: [1.01737861 1.01770433 1.01784415] Fitting Results: (array([ 1.01802824, -0.03613841, -0.02175234]), 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: [3.60555877 3.60140866 3.60409618] Fitting Results: (array([ 3.61645983, -6.61631097, 23.67457309]), 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: [1.04441951 1.04441951 1.04441951] Fitting Results: (array([ 1.04441951e+00, -9.65832657e-09, 1.22556382e-07]), 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: [1.01737861 1.01770433 1.01784415] Fitting Results: (array([ 1.01803056, -0.03909704, -0.04204741]), 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: [3.60555877 3.60140866 3.60409618] Fitting Results: (array([ 3.61393427, -3.39622555, 45.76309627]), 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: [1.04441951 1.04441951 1.04441951] Fitting Results: (array([ 1.04441951e+00, -6.82562862e-09, 3.26781384e-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: [1.01737861 1.01770433 1.01784415] Fitting Results: (array([ 1.01803206, -0.0400689 , -0.11211419]), 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: [3.60555877 3.60140866 3.60409618] Fitting Results: (array([ 3.61230714, -2.33848358, 122.02161709]), 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: [[1.0444195137971568, 1.0444195138259023], [1.0444195138097998], [1.044419513849127], [1.0444195138423633], [1.044419513838005]] Formation Energy Fits By Size: [[1.0180460728170664, 1.018036210920385], [1.0180417354462772], [1.018028243030351], [1.0180305635274487], [1.0180320585428342]] Relaxation Volume Fits By Size: [[3.597054440335622, 3.6077878233200558], [3.6017751004003355], [3.616459828115425], [3.6139342709262476], [3.6123071424713937]] [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" 1.0444195138259023 "source-unit" "eV" "source-std-uncert-value" 8.758353033075634e-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" 3.921837165951729 "source-unit" "angstrom" } "host-b" { "source-value" 3.921837165951729 "source-unit" "angstrom" } "host-c" { "source-value" 3.921837165951729 "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" 5.850133762236211 "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" 3.921837165951729 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.921837165951729 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.921837165951729 "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" 1.018036210920385 "source-unit" "eV" "source-std-uncert-value" 1.1840440002178132e-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" 3.921837165951729 "source-unit" "angstrom" } "host-b" { "source-value" 3.921837165951729 "source-unit" "angstrom" } "host-c" { "source-value" 3.921837165951729 "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" 5.850133762236211 "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" 3.921837165951729 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.921837165951729 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.921837165951729 "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" 3.6077878233200558 "source-unit" "angstrom^3" "source-std-uncert-value" 0.008790876812679711 } "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" 3.921837165951729 "source-unit" "angstrom" } "host-b" { "source-value" 3.921837165951729 "source-unit" "angstrom" } "host-c" { "source-value" 3.921837165951729 "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" ] } } ]