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: Pd fcc EAM_Dynamo_ZhouBarteltSills_2021_PdHHe__MO_865505436319_000 [3.637506820261479] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.55002728 0. 0. ] [ 0. 14.55002728 0. ] [ 0. 0. 14.55002728]] Unrelaxed Cell Vector: [14.550027281045915, 0.0, 14.550027281045915, 0.0, 0.0, 14.550027281045915] Unrelaxed Cell Energy: 2213.409771540122 Energy of Unrelaxed Cell With Vacancy: 2213.409771540122 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:18 2207.022341* 0.6339 FIRE: 1 13:49:18 2206.972447* 0.5606 FIRE: 2 13:49:18 2206.896613* 0.4221 FIRE: 3 13:49:18 2206.830089* 0.2361 FIRE: 4 13:49:18 2206.800349* 0.1010 FIRE: 5 13:49:18 2206.808279* 0.1554 FIRE: 6 13:49:18 2206.806376* 0.1491 FIRE: 7 13:49:18 2206.802851* 0.1369 FIRE: 8 13:49:18 2206.798220* 0.1190 FIRE: 9 13:49:18 2206.793158* 0.0963 FIRE: 10 13:49:18 2206.788388* 0.0696 FIRE: 11 13:49:18 2206.784568* 0.0458 FIRE: 12 13:49:18 2206.782168* 0.0266 FIRE: 13 13:49:18 2206.781326* 0.0243 FIRE: 14 13:49:18 2206.781302* 0.0241 FIRE: 15 13:49:18 2206.781255* 0.0237 FIRE: 16 13:49:18 2206.781185* 0.0231 FIRE: 17 13:49:18 2206.781096* 0.0223 FIRE: 18 13:49:18 2206.780990* 0.0213 FIRE: 19 13:49:18 2206.780870* 0.0202 FIRE: 20 13:49:18 2206.780738* 0.0189 FIRE: 21 13:49:18 2206.780584* 0.0174 FIRE: 22 13:49:18 2206.780407* 0.0155 FIRE: 23 13:49:18 2206.780212* 0.0133 FIRE: 24 13:49:18 2206.780003* 0.0108 FIRE: 25 13:49:18 2206.779787* 0.0115 FIRE: 26 13:49:18 2206.779569* 0.0118 FIRE: 27 13:49:18 2206.779355* 0.0117 FIRE: 28 13:49:18 2206.779148* 0.0109 FIRE: 29 13:49:18 2206.778948* 0.0099 FIRE: 30 13:49:18 2206.778768* 0.0079 FIRE: 31 13:49:18 2206.778636* 0.0044 FIRE: 32 13:49:18 2206.778595* 0.0038 FIRE: 33 13:49:18 2206.778594* 0.0038 FIRE: 34 13:49:18 2206.778591* 0.0036 FIRE: 35 13:49:18 2206.778587* 0.0034 FIRE: 36 13:49:18 2206.778582* 0.0031 FIRE: 37 13:49:18 2206.778577* 0.0028 FIRE: 38 13:49:18 2206.778571* 0.0024 FIRE: 39 13:49:18 2206.778565* 0.0019 FIRE: 40 13:49:18 2206.778558* 0.0015 FIRE: 41 13:49:18 2206.778552* 0.0013 FIRE: 42 13:49:18 2206.778546* 0.0011 FIRE: 43 13:49:18 2206.778541* 0.0008 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.014682 Iterations: 334 Function evaluations: 617 Current VFE: 2.0146820768741236 Energy of Supercell: 2213.409771540122 Unrelaxed Cell Volume: 3080.2887014293565 Current Relaxed Cell Volume: 3079.073739067127 Current Relaxation Volume: 1.2149623622294712 Current Cell: [[ 1.45481129e+01 0.00000000e+00 0.00000000e+00] [ 4.34118954e-08 1.45481149e+01 0.00000000e+00] [-5.83708132e-07 -5.95888990e-07 1.45481143e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:24 2206.778322* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.014682 Iterations: 99 Function evaluations: 262 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:27 2206.778322* 0.0008 FIRE: 1 13:49:27 2206.778321* 0.0008 FIRE: 2 13:49:27 2206.778320* 0.0008 FIRE: 3 13:49:27 2206.778319* 0.0007 FIRE: 4 13:49:27 2206.778317* 0.0006 FIRE: 5 13:49:27 2206.778316* 0.0005 FIRE: 6 13:49:27 2206.778316* 0.0005 FIRE: 7 13:49:27 2206.778315* 0.0003 FIRE: 8 13:49:27 2206.778315* 0.0003 FIRE: 9 13:49:27 2206.778315* 0.0003 FIRE: 10 13:49:27 2206.778315* 0.0003 FIRE: 11 13:49:27 2206.778315* 0.0003 FIRE: 12 13:49:27 2206.778315* 0.0002 FIRE: 13 13:49:27 2206.778315* 0.0002 FIRE: 14 13:49:27 2206.778315* 0.0002 FIRE: 15 13:49:27 2206.778315* 0.0001 FIRE: 16 13:49:27 2206.778315* 0.0001 FIRE: 17 13:49:27 2206.778315* 0.0001 FIRE: 18 13:49:27 2206.778315* 0.0000 FIRE: 19 13:49:27 2206.778315* 0.0001 FIRE: 20 13:49:27 2206.778315* 0.0001 Optimization terminated successfully. Current function value: 2.014675 Iterations: 170 Function evaluations: 409 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 2.0146752779714916 Vacancy Formation Energy (unrelaxed): 2.2587015093754417 Unrelaxed Cell Volume: 3080.2887014293565 Relaxed Cell Volume: 3079.073739067127 Relaxation Volume: 1.2149623622294712 Relaxed Cell Vector: [14.548113020583298, 4.411226386876658e-08, 14.548112725776033, -5.939317470446109e-07, -5.904958224639773e-07, 14.548112661443538] Unrelaxed Cell Vector: [14.550027281045915, 0.0, 14.550027281045915, 0.0, 0.0, 14.550027281045915] Relaxed Cell: [[ 1.45481130e+01 0.00000000e+00 0.00000000e+00] [ 4.41122639e-08 1.45481127e+01 0.00000000e+00] [-5.93931747e-07 -5.90495822e-07 1.45481127e+01]] Unrelaxed Cell: [[14.55002728 0. 0. ] [ 0. 14.55002728 0. ] [ 0. 0. 14.55002728]] Supercell Size: 5 Unrelaxed Cell: [[18.1875341 0. 0. ] [ 0. 18.1875341 0. ] [ 0. 0. 18.1875341]] Unrelaxed Cell Vector: [18.187534101307396, 0.0, 18.187534101307396, 0.0, 0.0, 18.187534101307396] Unrelaxed Cell Energy: 4323.065960037899 Energy of Unrelaxed Cell With Vacancy: 4323.065960037899 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:30 4316.678530* 0.6339 FIRE: 1 13:49:30 4316.628635* 0.5606 FIRE: 2 13:49:30 4316.552801* 0.4221 FIRE: 3 13:49:30 4316.486277* 0.2361 FIRE: 4 13:49:30 4316.456536* 0.1010 FIRE: 5 13:49:30 4316.464456* 0.1554 FIRE: 6 13:49:30 4316.462551* 0.1491 FIRE: 7 13:49:30 4316.459021* 0.1369 FIRE: 8 13:49:30 4316.454385* 0.1190 FIRE: 9 13:49:30 4316.449315* 0.0963 FIRE: 10 13:49:30 4316.444537* 0.0696 FIRE: 11 13:49:30 4316.440711* 0.0457 FIRE: 12 13:49:30 4316.438308* 0.0265 FIRE: 13 13:49:30 4316.437474* 0.0243 FIRE: 14 13:49:30 4316.437451* 0.0241 FIRE: 15 13:49:30 4316.437405* 0.0237 FIRE: 16 13:49:30 4316.437339* 0.0231 FIRE: 17 13:49:30 4316.437253* 0.0223 FIRE: 18 13:49:30 4316.437150* 0.0213 FIRE: 19 13:49:30 4316.437034* 0.0202 FIRE: 20 13:49:30 4316.436908* 0.0189 FIRE: 21 13:49:30 4316.436759* 0.0173 FIRE: 22 13:49:30 4316.436590* 0.0155 FIRE: 23 13:49:30 4316.436403* 0.0133 FIRE: 24 13:49:30 4316.436204* 0.0107 FIRE: 25 13:49:30 4316.435997* 0.0112 FIRE: 26 13:49:30 4316.435789* 0.0115 FIRE: 27 13:49:30 4316.435582* 0.0114 FIRE: 28 13:49:30 4316.435378* 0.0107 FIRE: 29 13:49:30 4316.435177* 0.0098 FIRE: 30 13:49:30 4316.434987* 0.0078 FIRE: 31 13:49:30 4316.434832* 0.0045 FIRE: 32 13:49:30 4316.434751* 0.0041 FIRE: 33 13:49:30 4316.434765* 0.0060 FIRE: 34 13:49:30 4316.434760* 0.0059 FIRE: 35 13:49:30 4316.434751* 0.0056 FIRE: 36 13:49:30 4316.434739* 0.0052 FIRE: 37 13:49:30 4316.434724* 0.0046 FIRE: 38 13:49:30 4316.434708* 0.0040 FIRE: 39 13:49:30 4316.434692* 0.0033 FIRE: 40 13:49:30 4316.434676* 0.0026 FIRE: 41 13:49:30 4316.434660* 0.0023 FIRE: 42 13:49:30 4316.434645* 0.0021 FIRE: 43 13:49:30 4316.434631* 0.0021 FIRE: 44 13:49:30 4316.434619* 0.0019 FIRE: 45 13:49:30 4316.434610* 0.0014 FIRE: 46 13:49:30 4316.434606* 0.0013 FIRE: 47 13:49:30 4316.434606* 0.0012 FIRE: 48 13:49:30 4316.434606* 0.0012 FIRE: 49 13:49:30 4316.434605* 0.0011 FIRE: 50 13:49:30 4316.434605* 0.0011 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.014664 Iterations: 317 Function evaluations: 587 Current VFE: 2.0146642633453666 Energy of Supercell: 4323.065960037899 Unrelaxed Cell Volume: 6016.188869979216 Current Relaxed Cell Volume: 6014.976191451692 Current Relaxation Volume: 1.2126785275240763 Current Cell: [[ 1.81863123e+01 0.00000000e+00 0.00000000e+00] [-5.57108085e-07 1.81863130e+01 0.00000000e+00] [ 7.88283783e-07 4.51682174e-07 1.81863108e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:38 4316.434492* 0.0010 FIRE: 1 13:49:38 4316.434492* 0.0009 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.014664 Iterations: 130 Function evaluations: 309 Current VFE: 2.014663631969597 Energy of Supercell: 4323.065960037899 Unrelaxed Cell Volume: 6016.188869979216 Current Relaxed Cell Volume: 6014.976890722855 Current Relaxation Volume: 1.2119792563607916 Current Cell: [[ 1.81863121e+01 0.00000000e+00 0.00000000e+00] [-5.73802146e-07 1.81863133e+01 0.00000000e+00] [ 8.08073221e-07 4.65112532e-07 1.81863127e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:41 4316.434492* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.014664 Iterations: 117 Function evaluations: 287 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:45 4316.434492* 0.0009 FIRE: 1 13:49:45 4316.434491* 0.0009 FIRE: 2 13:49:45 4316.434490* 0.0007 FIRE: 3 13:49:45 4316.434489* 0.0005 FIRE: 4 13:49:45 4316.434488* 0.0004 FIRE: 5 13:49:45 4316.434487* 0.0004 FIRE: 6 13:49:45 4316.434486* 0.0004 FIRE: 7 13:49:45 4316.434486* 0.0003 FIRE: 8 13:49:45 4316.434485* 0.0002 FIRE: 9 13:49:45 4316.434485* 0.0002 FIRE: 10 13:49:45 4316.434485* 0.0004 FIRE: 11 13:49:45 4316.434485* 0.0004 FIRE: 12 13:49:45 4316.434485* 0.0003 FIRE: 13 13:49:45 4316.434485* 0.0003 FIRE: 14 13:49:45 4316.434484* 0.0002 FIRE: 15 13:49:45 4316.434484* 0.0002 FIRE: 16 13:49:45 4316.434484* 0.0001 FIRE: 17 13:49:45 4316.434484* 0.0001 FIRE: 18 13:49:45 4316.434484* 0.0001 FIRE: 19 13:49:45 4316.434484* 0.0001 FIRE: 20 13:49:45 4316.434484* 0.0001 Optimization terminated successfully. Current function value: 2.014656 Iterations: 161 Function evaluations: 400 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 2.014656148443464 Vacancy Formation Energy (unrelaxed): 2.2587015094013623 Unrelaxed Cell Volume: 6016.188869979216 Relaxed Cell Volume: 6014.976890722855 Relaxation Volume: 1.2119792563607916 Relaxed Cell Vector: [18.186310845022152, -5.900289455741883e-07, 18.186307386952876, 8.294558579228474e-07, 4.5926001662068817e-07, 18.186310588976987] Unrelaxed Cell Vector: [18.187534101307396, 0.0, 18.187534101307396, 0.0, 0.0, 18.187534101307396] Relaxed Cell: [[ 1.81863108e+01 0.00000000e+00 0.00000000e+00] [-5.90028946e-07 1.81863074e+01 0.00000000e+00] [ 8.29455858e-07 4.59260017e-07 1.81863106e+01]] Unrelaxed Cell: [[18.1875341 0. 0. ] [ 0. 18.1875341 0. ] [ 0. 0. 18.1875341]] Supercell Size: 6 Unrelaxed Cell: [[21.82504092 0. 0. ] [ 0. 21.82504092 0. ] [ 0. 0. 21.82504092]] Unrelaxed Cell Vector: [21.825040921568874, 0.0, 21.825040921568874, 0.0, 0.0, 21.825040921568874] Unrelaxed Cell Energy: 7470.257978942844 Energy of Unrelaxed Cell With Vacancy: 7470.257978942844 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:50 7463.870549* 0.6339 FIRE: 1 13:49:50 7463.820654* 0.5606 FIRE: 2 13:49:50 7463.744820* 0.4221 FIRE: 3 13:49:50 7463.678296* 0.2361 FIRE: 4 13:49:50 7463.648555* 0.1010 FIRE: 5 13:49:50 7463.656475* 0.1554 FIRE: 6 13:49:50 7463.654570* 0.1491 FIRE: 7 13:49:50 7463.651040* 0.1369 FIRE: 8 13:49:50 7463.646403* 0.1190 FIRE: 9 13:49:50 7463.641333* 0.0963 FIRE: 10 13:49:50 7463.636556* 0.0696 FIRE: 11 13:49:50 7463.632728* 0.0457 FIRE: 12 13:49:50 7463.630325* 0.0265 FIRE: 13 13:49:50 7463.629489* 0.0243 FIRE: 14 13:49:50 7463.629466* 0.0241 FIRE: 15 13:49:50 7463.629420* 0.0237 FIRE: 16 13:49:50 7463.629353* 0.0231 FIRE: 17 13:49:50 7463.629267* 0.0223 FIRE: 18 13:49:50 7463.629164* 0.0213 FIRE: 19 13:49:50 7463.629048* 0.0202 FIRE: 20 13:49:50 7463.628921* 0.0189 FIRE: 21 13:49:50 7463.628773* 0.0173 FIRE: 22 13:49:50 7463.628604* 0.0155 FIRE: 23 13:49:50 7463.628417* 0.0132 FIRE: 24 13:49:50 7463.628217* 0.0107 FIRE: 25 13:49:50 7463.628011* 0.0112 FIRE: 26 13:49:50 7463.627805* 0.0115 FIRE: 27 13:49:50 7463.627601* 0.0114 FIRE: 28 13:49:50 7463.627400* 0.0106 FIRE: 29 13:49:50 7463.627203* 0.0098 FIRE: 30 13:49:50 7463.627018* 0.0078 FIRE: 31 13:49:50 7463.626867* 0.0045 FIRE: 32 13:49:50 7463.626787* 0.0035 FIRE: 33 13:49:50 7463.626798* 0.0061 FIRE: 34 13:49:50 7463.626793* 0.0060 FIRE: 35 13:49:50 7463.626783* 0.0057 FIRE: 36 13:49:50 7463.626771* 0.0053 FIRE: 37 13:49:50 7463.626755* 0.0047 FIRE: 38 13:49:50 7463.626738* 0.0041 FIRE: 39 13:49:50 7463.626720* 0.0034 FIRE: 40 13:49:50 7463.626702* 0.0027 FIRE: 41 13:49:50 7463.626684* 0.0023 FIRE: 42 13:49:50 7463.626666* 0.0021 FIRE: 43 13:49:50 7463.626648* 0.0022 FIRE: 44 13:49:50 7463.626632* 0.0020 FIRE: 45 13:49:50 7463.626618* 0.0014 FIRE: 46 13:49:50 7463.626608* 0.0014 FIRE: 47 13:49:50 7463.626604* 0.0014 FIRE: 48 13:49:50 7463.626604* 0.0014 FIRE: 49 13:49:50 7463.626603* 0.0013 FIRE: 50 13:49:50 7463.626602* 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: 2.014691 Iterations: 287 Function evaluations: 540 Current VFE: 2.014690589159727 Energy of Supercell: 7470.257978942844 Unrelaxed Cell Volume: 10395.974367324076 Current Relaxed Cell Volume: 10394.765965256564 Current Relaxation Volume: 1.2084020675119973 Current Cell: [[ 2.18241971e+01 0.00000000e+00 0.00000000e+00] [ 3.97332715e-06 2.18241955e+01 0.00000000e+00] [ 1.16959821e-06 -4.39710615e-06 2.18241932e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:50:01 7463.626538* 0.0013 FIRE: 1 13:50:01 7463.626536* 0.0013 FIRE: 2 13:50:01 7463.626534* 0.0011 FIRE: 3 13:50:01 7463.626531* 0.0010 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.014684 Iterations: 136 Function evaluations: 324 Current VFE: 2.014683880420307 Energy of Supercell: 7470.257978942844 Unrelaxed Cell Volume: 10395.974367324076 Current Relaxed Cell Volume: 10394.765082014474 Current Relaxation Volume: 1.2092853096019098 Current Cell: [[ 2.18241949e+01 0.00000000e+00 0.00000000e+00] [ 4.03086158e-06 2.18241950e+01 0.00000000e+00] [ 1.20414990e-06 -4.39667476e-06 2.18241941e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:50:06 7463.626531* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.014684 Iterations: 122 Function evaluations: 301 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:50:13 7463.626531* 0.0010 FIRE: 1 13:50:13 7463.626530* 0.0010 FIRE: 2 13:50:13 7463.626529* 0.0009 FIRE: 3 13:50:13 7463.626527* 0.0007 FIRE: 4 13:50:13 7463.626525* 0.0006 FIRE: 5 13:50:13 7463.626523* 0.0004 FIRE: 6 13:50:13 7463.626521* 0.0003 FIRE: 7 13:50:13 7463.626519* 0.0003 FIRE: 8 13:50:13 7463.626518* 0.0003 FIRE: 9 13:50:13 7463.626517* 0.0003 FIRE: 10 13:50:13 7463.626515* 0.0003 FIRE: 11 13:50:13 7463.626515* 0.0003 FIRE: 12 13:50:13 7463.626514* 0.0002 FIRE: 13 13:50:13 7463.626514* 0.0002 FIRE: 14 13:50:13 7463.626514* 0.0002 FIRE: 15 13:50:13 7463.626514* 0.0001 FIRE: 16 13:50:13 7463.626514* 0.0001 FIRE: 17 13:50:13 7463.626514* 0.0001 FIRE: 18 13:50:13 7463.626514* 0.0001 FIRE: 19 13:50:13 7463.626514* 0.0001 FIRE: 20 13:50:13 7463.626514* 0.0000 Optimization terminated successfully. Current function value: 2.014667 Iterations: 172 Function evaluations: 418 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 2.0146669166188076 Vacancy Formation Energy (unrelaxed): 2.2587015094904928 Unrelaxed Cell Volume: 10395.974367324076 Relaxed Cell Volume: 10394.765082014474 Relaxation Volume: 1.2092853096019098 Relaxed Cell Vector: [21.82419199426713, 4.135287014449749e-06, 21.82419070324194, 1.2064246097792553e-06, -4.455963178952344e-06, 21.82419000389867] Unrelaxed Cell Vector: [21.825040921568874, 0.0, 21.825040921568874, 0.0, 0.0, 21.825040921568874] Relaxed Cell: [[ 2.18241920e+01 0.00000000e+00 0.00000000e+00] [ 4.13528701e-06 2.18241907e+01 0.00000000e+00] [ 1.20642461e-06 -4.45596318e-06 2.18241900e+01]] Unrelaxed Cell: [[21.82504092 0. 0. ] [ 0. 21.82504092 0. ] [ 0. 0. 21.82504092]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [2.2587015093754417, 2.2587015094013623, 2.2587015094904928] Formation Energy By Size: [2.0146752779714916, 2.014656148443464, 2.0146669166188076] Relaxation Volume By Size: [1.2149623622294712, 1.2119792563607916, 1.2092853096019098] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [2.25870151 2.25870151] Fitting Results: (array([ 2.25870151e+00, -3.39947153e-09]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [2.01467528 2.01465615] Fitting Results: (array([2.01463608, 0.00250879]), 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: [1.21496236 1.21197926] Fitting Results: (array([1.20884944, 0.391227 ]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with data beginning 1 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.25870151 2.25870151] Fitting Results: (array([ 2.25870151e+00, -2.64452778e-08]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.01465615 2.01466692] Fitting Results: (array([ 2.01468171, -0.00319495]), 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: [1.21197926 1.20928531] Fitting Results: (array([1.20558483, 0.79930288]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.25870151 2.25870151 2.25870151] Fitting Results: (array([ 2.25870151e+00, -9.25994111e-09]), array([1.84229441e-21]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.01467528 2.01465615 2.01466692] Fitting Results: (array([2.01465615e+00, 1.05834032e-03]), array([1.1284755e-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: [1.21496236 1.21197926 1.20928531] Fitting Results: (array([1.20741363, 0.49499985]), array([5.77635662e-07]), 2, array([1.73212763, 0.00796621])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [2.25870151 2.25870151 2.25870151] Fitting Results: (array([ 2.25870151e+00, -1.26396698e-07, 4.06657670e-07]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [2.01467528 2.01465615 2.01466692] Fitting Results: (array([ 2.01471857, -0.02793243, 0.10064577]), 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: [1.21496236 1.21197926 1.20928531] Fitting Results: (array([ 1.2029472 , 2.56915232, -7.20072871]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [2.25870151 2.25870151 2.25870151] Fitting Results: (array([ 2.25870151e+00, -7.10853551e-08, 7.86071791e-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: [2.01467528 2.01465615 2.01466692] Fitting Results: (array([ 2.01470784, -0.01424314, 0.19454889]), 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: [1.21496236 1.21197926 1.20928531] Fitting Results: (array([ 1.20371536, 1.58974875, -13.91905315]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [2.25870151 2.25870151 2.25870151] Fitting Results: (array([ 2.25870151e+00, -5.29165424e-08, 2.09596288e-06]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [2.01467528 2.01465615 2.01466692] Fitting Results: (array([ 2.01470092, -0.00974645, 0.51874048]), 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: [1.21496236 1.21197926 1.20928531] Fitting Results: (array([ 1.20421026, 1.26803173, -37.11342789]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) [Fitting Results Summary] Sizes: [4, 5, 6] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[2.258701509428557, 2.258701509612925], [2.2587015095096437], [2.258701509761884], [2.258701509718503], [2.2587015096905523]] Formation Energy Fits By Size: [[2.014636078118975, 2.014681708068455], [2.0146561466733703], [2.0147185746501535], [2.0147078379563155], [2.014700920678761]] Relaxation Volume Fits By Size: [[1.2088494403674224, 1.205584833284765], [1.2074136302128395], [1.2029472037212925], [1.2037153633872066], [1.2042102618815393]] [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "instance-id" 1 "unrelaxed-formation-potential-energy" { "source-value" 2.258701509612925 "source-unit" "eV" "source-std-uncert-value" 1.696380150016838e-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" 3.637506820261479 "source-unit" "angstrom" } "host-b" { "source-value" 3.637506820261479 "source-unit" "angstrom" } "host-c" { "source-value" 3.637506820261479 "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" [ "Pd" ] } "reservoir-cohesive-potential-energy" { "source-value" -8.64613192007683 "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" 3.637506820261479 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.637506820261479 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.637506820261479 "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" [ "Pd" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 2.014681708068455 "source-unit" "eV" "source-std-uncert-value" 4.058220555182484e-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" 3.637506820261479 "source-unit" "angstrom" } "host-b" { "source-value" 3.637506820261479 "source-unit" "angstrom" } "host-c" { "source-value" 3.637506820261479 "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" [ "Pd" ] } "reservoir-cohesive-potential-energy" { "source-value" -8.64613192007683 "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" 3.637506820261479 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.637506820261479 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.637506820261479 "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" [ "Pd" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 1.205584833284765 "source-unit" "angstrom^3" "source-std-uncert-value" 0.005960542714496409 } "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" 3.637506820261479 "source-unit" "angstrom" } "host-b" { "source-value" 3.637506820261479 "source-unit" "angstrom" } "host-c" { "source-value" 3.637506820261479 "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" [ "Pd" ] } } ]