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 Sim_LAMMPS_ADP_XuWangQian_2022_NiPd__SM_559286646876_000 [3.8900000602006912] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[15.56000024 0. 0. ] [ 0. 15.56000024 0. ] [ 0. 0. 15.56000024]] Unrelaxed Cell Vector: [15.560000240802765, 0.0, 15.560000240802765, 0.0, 0.0, 15.560000240802765] Unrelaxed Cell Energy: -995.840001225329 Energy of Unrelaxed Cell With Vacancy: -995.840001225329 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:53:25 -990.365105* 0.1813 FIRE: 1 13:53:25 -990.369891* 0.1695 FIRE: 2 13:53:25 -990.378353* 0.1467 FIRE: 3 13:53:25 -990.388566* 0.1143 FIRE: 4 13:53:25 -990.398317* 0.0746 FIRE: 5 13:53:25 -990.405718* 0.0347 FIRE: 6 13:53:25 -990.409811* 0.0316 FIRE: 7 13:53:25 -990.410957* 0.0447 FIRE: 8 13:53:25 -990.411101* 0.0435 FIRE: 9 13:53:25 -990.411379* 0.0412 FIRE: 10 13:53:25 -990.411766* 0.0378 FIRE: 11 13:53:25 -990.412233* 0.0334 FIRE: 12 13:53:25 -990.412742* 0.0282 FIRE: 13 13:53:25 -990.413254* 0.0222 FIRE: 14 13:53:25 -990.413733* 0.0157 FIRE: 15 13:53:25 -990.414185* 0.0130 FIRE: 16 13:53:25 -990.414557* 0.0098 FIRE: 17 13:53:25 -990.414800* 0.0087 FIRE: 18 13:53:25 -990.414899* 0.0162 FIRE: 19 13:53:25 -990.414907* 0.0160 FIRE: 20 13:53:25 -990.414920* 0.0156 FIRE: 21 13:53:25 -990.414940* 0.0151 FIRE: 22 13:53:25 -990.414966* 0.0144 FIRE: 23 13:53:25 -990.414995* 0.0135 FIRE: 24 13:53:25 -990.415028* 0.0124 FIRE: 25 13:53:26 -990.415063* 0.0113 FIRE: 26 13:53:26 -990.415101* 0.0098 FIRE: 27 13:53:26 -990.415143* 0.0081 FIRE: 28 13:53:26 -990.415185* 0.0062 FIRE: 29 13:53:26 -990.415225* 0.0039 FIRE: 30 13:53:26 -990.415259* 0.0033 FIRE: 31 13:53:26 -990.415286* 0.0033 FIRE: 32 13:53:26 -990.415307* 0.0035 FIRE: 33 13:53:26 -990.415322* 0.0043 FIRE: 34 13:53:26 -990.415335* 0.0050 FIRE: 35 13:53:26 -990.415344* 0.0048 FIRE: 36 13:53:26 -990.415346* 0.0036 FIRE: 37 13:53:26 -990.415347* 0.0036 FIRE: 38 13:53:26 -990.415348* 0.0034 FIRE: 39 13:53:26 -990.415351* 0.0032 FIRE: 40 13:53:26 -990.415353* 0.0029 FIRE: 41 13:53:26 -990.415356* 0.0025 FIRE: 42 13:53:26 -990.415359* 0.0021 FIRE: 43 13:53:26 -990.415362* 0.0016 FIRE: 44 13:53:26 -990.415364* 0.0011 FIRE: 45 13:53:26 -990.415366* 0.0006 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.530347 Iterations: 300 Function evaluations: 563 Current VFE: 1.5303469268576464 Energy of Supercell: -995.840001225329 Unrelaxed Cell Volume: 3767.287790904876 Current Relaxed Cell Volume: 3762.1194717357102 Current Relaxation Volume: 5.168319169165898 Current Cell: [[1.55528817e+01 0.00000000e+00 0.00000000e+00] [4.07550691e-05 1.55528815e+01 0.00000000e+00] [4.18896913e-05 7.45034804e-05 1.55528811e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:53:44 -990.419654* 0.0029 FIRE: 1 13:53:44 -990.419656* 0.0026 FIRE: 2 13:53:44 -990.419658* 0.0021 FIRE: 3 13:53:44 -990.419660* 0.0014 FIRE: 4 13:53:44 -990.419661* 0.0005 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.530340 Iterations: 375 Function evaluations: 674 Current VFE: 1.5303400500380349 Energy of Supercell: -995.840001225329 Unrelaxed Cell Volume: 3767.287790904876 Current Relaxed Cell Volume: 3762.113420290237 Current Relaxation Volume: 5.174370614638974 Current Cell: [[ 1.55528729e+01 0.00000000e+00 0.00000000e+00] [ 1.42853987e-06 1.55528726e+01 0.00000000e+00] [ 1.47607308e-07 -7.15325276e-07 1.55528738e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:54:08 -990.419661* 0.0005 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.530340 Iterations: 115 Function evaluations: 278 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:54:19 -990.419661* 0.0005 FIRE: 1 13:54:19 -990.419661* 0.0005 FIRE: 2 13:54:19 -990.419661* 0.0004 FIRE: 3 13:54:19 -990.419662* 0.0003 FIRE: 4 13:54:19 -990.419662* 0.0003 FIRE: 5 13:54:19 -990.419662* 0.0002 FIRE: 6 13:54:19 -990.419662* 0.0001 FIRE: 7 13:54:19 -990.419662* 0.0002 FIRE: 8 13:54:19 -990.419662* 0.0002 FIRE: 9 13:54:19 -990.419662* 0.0002 FIRE: 10 13:54:19 -990.419662* 0.0002 FIRE: 11 13:54:19 -990.419662* 0.0002 FIRE: 12 13:54:19 -990.419662* 0.0002 FIRE: 13 13:54:19 -990.419662* 0.0001 FIRE: 14 13:54:19 -990.419662* 0.0001 FIRE: 15 13:54:20 -990.419662* 0.0001 FIRE: 16 13:54:20 -990.419662* 0.0001 FIRE: 17 13:54:20 -990.419662* 0.0000 FIRE: 18 13:54:20 -990.419662* 0.0000 FIRE: 19 13:54:20 -990.419662* 0.0000 FIRE: 20 13:54:20 -990.419662* 0.0000 Optimization terminated successfully. Current function value: 1.530339 Iterations: 173 Function evaluations: 426 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.5303389884246599 Vacancy Formation Energy (unrelaxed): 1.5848966059293161 Unrelaxed Cell Volume: 3767.287790904876 Relaxed Cell Volume: 3762.113420290237 Relaxation Volume: 5.174370614638974 Relaxed Cell Vector: [15.552871393426141, 1.46785768204208e-06, 15.552870593064172, 1.503849493481015e-07, -7.257368102462273e-07, 15.552870758241538] Unrelaxed Cell Vector: [15.560000240802765, 0.0, 15.560000240802765, 0.0, 0.0, 15.560000240802765] Relaxed Cell: [[ 1.55528714e+01 0.00000000e+00 0.00000000e+00] [ 1.46785768e-06 1.55528706e+01 0.00000000e+00] [ 1.50384949e-07 -7.25736810e-07 1.55528708e+01]] Unrelaxed Cell: [[15.56000024 0. 0. ] [ 0. 15.56000024 0. ] [ 0. 0. 15.56000024]] Supercell Size: 5 Unrelaxed Cell: [[19.4500003 0. 0. ] [ 0. 19.4500003 0. ] [ 0. 0. 19.4500003]] Unrelaxed Cell Vector: [19.450000301003456, 0.0, 19.450000301003456, 0.0, 0.0, 19.450000301003456] Unrelaxed Cell Energy: -1945.0000023929338 Energy of Unrelaxed Cell With Vacancy: -1945.0000023929338 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:54:35 -1939.525106* 0.1813 FIRE: 1 13:54:35 -1939.529892* 0.1695 FIRE: 2 13:54:35 -1939.538354* 0.1467 FIRE: 3 13:54:35 -1939.548568* 0.1143 FIRE: 4 13:54:35 -1939.558322* 0.0747 FIRE: 5 13:54:35 -1939.565734* 0.0348 FIRE: 6 13:54:35 -1939.569861* 0.0318 FIRE: 7 13:54:35 -1939.571094* 0.0447 FIRE: 8 13:54:35 -1939.571246* 0.0435 FIRE: 9 13:54:35 -1939.571539* 0.0412 FIRE: 10 13:54:35 -1939.571951* 0.0378 FIRE: 11 13:54:35 -1939.572449* 0.0334 FIRE: 12 13:54:35 -1939.573000* 0.0281 FIRE: 13 13:54:35 -1939.573563* 0.0221 FIRE: 14 13:54:36 -1939.574103* 0.0161 FIRE: 15 13:54:36 -1939.574637* 0.0134 FIRE: 16 13:54:36 -1939.575116* 0.0104 FIRE: 17 13:54:36 -1939.575500* 0.0087 FIRE: 18 13:54:36 -1939.575773* 0.0163 FIRE: 19 13:54:36 -1939.575965* 0.0219 FIRE: 20 13:54:36 -1939.576134* 0.0246 FIRE: 21 13:54:36 -1939.576330* 0.0236 FIRE: 22 13:54:36 -1939.576551* 0.0185 FIRE: 23 13:54:36 -1939.576723* 0.0097 FIRE: 24 13:54:36 -1939.576729* 0.0059 FIRE: 25 13:54:36 -1939.576741* 0.0058 FIRE: 26 13:54:36 -1939.576765* 0.0055 FIRE: 27 13:54:36 -1939.576797* 0.0050 FIRE: 28 13:54:36 -1939.576834* 0.0045 FIRE: 29 13:54:36 -1939.576871* 0.0038 FIRE: 30 13:54:36 -1939.576905* 0.0031 FIRE: 31 13:54:36 -1939.576933* 0.0024 FIRE: 32 13:54:36 -1939.576957* 0.0024 FIRE: 33 13:54:36 -1939.576974* 0.0026 FIRE: 34 13:54:36 -1939.576985* 0.0026 FIRE: 35 13:54:36 -1939.576993* 0.0023 FIRE: 36 13:54:36 -1939.576999* 0.0019 FIRE: 37 13:54:36 -1939.577003* 0.0020 FIRE: 38 13:54:36 -1939.577004* 0.0019 FIRE: 39 13:54:36 -1939.577007* 0.0019 FIRE: 40 13:54:36 -1939.577010* 0.0017 FIRE: 41 13:54:37 -1939.577014* 0.0016 FIRE: 42 13:54:37 -1939.577018* 0.0014 FIRE: 43 13:54:37 -1939.577021* 0.0011 FIRE: 44 13:54:37 -1939.577025* 0.0009 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.530773 Iterations: 244 Function evaluations: 488 Current VFE: 1.5307733409495086 Energy of Supercell: -1945.0000023929338 Unrelaxed Cell Volume: 7357.983966611091 Current Relaxed Cell Volume: 7352.818721912081 Current Relaxation Volume: 5.165244699010145 Current Cell: [[ 1.94454490e+01 0.00000000e+00 0.00000000e+00] [ 1.14561546e-04 1.94454457e+01 0.00000000e+00] [-5.78171748e-06 1.33481558e-05 1.94454492e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:54:55 -1939.579229* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.530773 Iterations: 170 Function evaluations: 369 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:55:09 -1939.579229* 0.0009 FIRE: 1 13:55:09 -1939.579230* 0.0008 FIRE: 2 13:55:09 -1939.579231* 0.0006 FIRE: 3 13:55:09 -1939.579232* 0.0005 FIRE: 4 13:55:09 -1939.579234* 0.0004 FIRE: 5 13:55:09 -1939.579235* 0.0004 FIRE: 6 13:55:09 -1939.579235* 0.0003 FIRE: 7 13:55:09 -1939.579235* 0.0003 FIRE: 8 13:55:09 -1939.579235* 0.0003 FIRE: 9 13:55:09 -1939.579235* 0.0003 FIRE: 10 13:55:09 -1939.579235* 0.0003 FIRE: 11 13:55:09 -1939.579235* 0.0003 FIRE: 12 13:55:09 -1939.579235* 0.0002 FIRE: 13 13:55:09 -1939.579235* 0.0002 FIRE: 14 13:55:09 -1939.579235* 0.0001 FIRE: 15 13:55:09 -1939.579235* 0.0001 FIRE: 16 13:55:09 -1939.579235* 0.0001 FIRE: 17 13:55:09 -1939.579235* 0.0001 FIRE: 18 13:55:09 -1939.579235* 0.0001 FIRE: 19 13:55:10 -1939.579235* 0.0001 FIRE: 20 13:55:10 -1939.579235* 0.0001 Optimization terminated successfully. Current function value: 1.530767 Iterations: 213 Function evaluations: 478 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.5307670331417285 Vacancy Formation Energy (unrelaxed): 1.5848966059293161 Unrelaxed Cell Volume: 7357.983966611091 Relaxed Cell Volume: 7352.818721912081 Relaxation Volume: 5.165244699010145 Relaxed Cell Vector: [19.44544653923635, 2.506610748132855e-07, 19.445444971135085, -8.192410460160412e-06, 1.448641910999938e-05, 19.445445569434426] Unrelaxed Cell Vector: [19.450000301003456, 0.0, 19.450000301003456, 0.0, 0.0, 19.450000301003456] Relaxed Cell: [[ 1.94454465e+01 0.00000000e+00 0.00000000e+00] [ 2.50661075e-07 1.94454450e+01 0.00000000e+00] [-8.19241046e-06 1.44864191e-05 1.94454456e+01]] Unrelaxed Cell: [[19.4500003 0. 0. ] [ 0. 19.4500003 0. ] [ 0. 0. 19.4500003]] Supercell Size: 6 Unrelaxed Cell: [[23.34000036 0. 0. ] [ 0. 23.34000036 0. ] [ 0. 0. 23.34000036]] Unrelaxed Cell Vector: [23.340000361204147, 0.0, 23.340000361204147, 0.0, 0.0, 23.340000361204147] Unrelaxed Cell Energy: -3360.9600041338113 Energy of Unrelaxed Cell With Vacancy: -3360.9600041338113 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:55:26 -3355.485108* 0.1813 FIRE: 1 13:55:26 -3355.489894* 0.1695 FIRE: 2 13:55:26 -3355.498356* 0.1467 FIRE: 3 13:55:26 -3355.508570* 0.1143 FIRE: 4 13:55:26 -3355.518324* 0.0747 FIRE: 5 13:55:26 -3355.525736* 0.0348 FIRE: 6 13:55:26 -3355.529865* 0.0318 FIRE: 7 13:55:26 -3355.531102* 0.0447 FIRE: 8 13:55:27 -3355.531255* 0.0435 FIRE: 9 13:55:27 -3355.531549* 0.0412 FIRE: 10 13:55:27 -3355.531962* 0.0378 FIRE: 11 13:55:27 -3355.532464* 0.0334 FIRE: 12 13:55:27 -3355.533018* 0.0281 FIRE: 13 13:55:27 -3355.533587* 0.0221 FIRE: 14 13:55:27 -3355.534134* 0.0161 FIRE: 15 13:55:27 -3355.534678* 0.0135 FIRE: 16 13:55:27 -3355.535174* 0.0105 FIRE: 17 13:55:27 -3355.535583* 0.0086 FIRE: 18 13:55:27 -3355.535894* 0.0163 FIRE: 19 13:55:27 -3355.536141* 0.0220 FIRE: 20 13:55:27 -3355.536385* 0.0248 FIRE: 21 13:55:27 -3355.536680* 0.0239 FIRE: 22 13:55:27 -3355.537023* 0.0189 FIRE: 23 13:55:27 -3355.537332* 0.0100 FIRE: 24 13:55:27 -3355.537474* 0.0047 FIRE: 25 13:55:27 -3355.537487* 0.0046 FIRE: 26 13:55:27 -3355.537511* 0.0043 FIRE: 27 13:55:27 -3355.537543* 0.0039 FIRE: 28 13:55:27 -3355.537580* 0.0034 FIRE: 29 13:55:27 -3355.537617* 0.0028 FIRE: 30 13:55:27 -3355.537652* 0.0021 FIRE: 31 13:55:27 -3355.537682* 0.0015 FIRE: 32 13:55:27 -3355.537706* 0.0018 FIRE: 33 13:55:27 -3355.537724* 0.0021 FIRE: 34 13:55:27 -3355.537733* 0.0021 FIRE: 35 13:55:28 -3355.537736* 0.0019 FIRE: 36 13:55:28 -3355.537737* 0.0019 FIRE: 37 13:55:28 -3355.537738* 0.0018 FIRE: 38 13:55:28 -3355.537740* 0.0017 FIRE: 39 13:55:28 -3355.537742* 0.0015 FIRE: 40 13:55:28 -3355.537745* 0.0014 FIRE: 41 13:55:28 -3355.537747* 0.0012 FIRE: 42 13:55:28 -3355.537750* 0.0010 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.530976 Iterations: 227 Function evaluations: 456 Current VFE: 1.530976267740698 Energy of Supercell: -3360.9600041338113 Unrelaxed Cell Volume: 12714.596294303954 Current Relaxed Cell Volume: 12709.431854882709 Current Relaxation Volume: 5.1644394212453335 Current Cell: [[2.33368390e+01 0.00000000e+00 0.00000000e+00] [3.13797276e-05 2.33368384e+01 0.00000000e+00] [5.57711365e-05 5.15537847e-05 2.33368421e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:55:45 -3355.539028* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.530976 Iterations: 254 Function evaluations: 494 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:56:04 -3355.539028* 0.0010 FIRE: 1 13:56:04 -3355.539029* 0.0009 FIRE: 2 13:56:04 -3355.539030* 0.0007 FIRE: 3 13:56:04 -3355.539031* 0.0005 FIRE: 4 13:56:04 -3355.539032* 0.0002 FIRE: 5 13:56:04 -3355.539033* 0.0004 FIRE: 6 13:56:04 -3355.539033* 0.0004 FIRE: 7 13:56:04 -3355.539033* 0.0004 FIRE: 8 13:56:04 -3355.539033* 0.0004 FIRE: 9 13:56:04 -3355.539033* 0.0003 FIRE: 10 13:56:04 -3355.539033* 0.0003 FIRE: 11 13:56:04 -3355.539033* 0.0002 FIRE: 12 13:56:04 -3355.539033* 0.0002 FIRE: 13 13:56:04 -3355.539033* 0.0002 FIRE: 14 13:56:04 -3355.539034* 0.0001 FIRE: 15 13:56:04 -3355.539034* 0.0001 FIRE: 16 13:56:04 -3355.539034* 0.0001 FIRE: 17 13:56:04 -3355.539034* 0.0002 FIRE: 18 13:56:04 -3355.539034* 0.0002 FIRE: 19 13:56:04 -3355.539034* 0.0002 FIRE: 20 13:56:04 -3355.539034* 0.0002 Optimization terminated successfully. Current function value: 1.530970 Iterations: 348 Function evaluations: 687 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.5309702160961933 Vacancy Formation Energy (unrelaxed): 1.584896605927952 Unrelaxed Cell Volume: 12714.596294303954 Relaxed Cell Volume: 12709.431854882709 Relaxation Volume: 5.1644394212453335 Relaxed Cell Vector: [23.33684181552816, -1.05816568719514e-06, 23.33683909878887, 1.3007626936651021e-06, -2.023290871769665e-06, 23.33683975015441] Unrelaxed Cell Vector: [23.340000361204147, 0.0, 23.340000361204147, 0.0, 0.0, 23.340000361204147] Relaxed Cell: [[ 2.33368418e+01 0.00000000e+00 0.00000000e+00] [-1.05816569e-06 2.33368391e+01 0.00000000e+00] [ 1.30076269e-06 -2.02329087e-06 2.33368398e+01]] Unrelaxed Cell: [[23.34000036 0. 0. ] [ 0. 23.34000036 0. ] [ 0. 0. 23.34000036]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.5848966059293161, 1.5848966059293161, 1.584896605927952] Formation Energy By Size: [1.5303389884246599, 1.5307670331417285, 1.5309702160961933] Relaxation Volume By Size: [5.174370614638974, 5.165244699010145, 5.1644394212453335] [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: [1.58489661 1.58489661] Fitting Results: (array([ 1.58489661e+00, -6.48874144e-18]), 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: [1.53033899 1.53076703] Fitting Results: (array([ 1.53121613, -0.05613701]), 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: [5.17437061 5.1652447 ] Fitting Results: (array([5.15566997, 1.19684139]), 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: [1.58489661 1.58489661] Fitting Results: (array([1.58489661e+00, 4.04731879e-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: [1.53076703 1.53097022] Fitting Results: (array([ 1.53124931, -0.06028505]), 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: [5.1652447 5.16443942] Fitting Results: (array([5.16333327, 0.23892857]), 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: [1.58489661 1.58489661 1.58489661] Fitting Results: (array([1.58489661e+00, 1.02910150e-10]), array([5.68416725e-25]), 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: [1.53033899 1.53076703 1.53097022] Fitting Results: (array([ 1.53123072, -0.05719185]), array([5.96840216e-11]), 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: [5.17437061 5.1652447 5.16443942] Fitting Results: (array([5.15904037, 0.95324614]), array([3.18290819e-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: [1.58489661 1.58489661 1.58489661] Fitting Results: (array([ 1.58489661e+00, 2.16044455e-09, -7.14303658e-09]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.53033899 1.53076703 1.53097022] Fitting Results: (array([ 1.53127612, -0.07827535, 0.07319451]), 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: [5.17437061 5.1652447 5.16443942] Fitting Results: (array([ 5.16952481, -3.91559645, 16.90291104]), 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: [1.58489661 1.58489661 1.58489661] Fitting Results: (array([ 1.58489661e+00, 1.18888794e-09, -1.38075339e-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: [1.53033899 1.53076703 1.53097022] Fitting Results: (array([ 1.53126832, -0.06831984, 0.14148543]), 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: [5.17437061 5.1652447 5.16443942] Fitting Results: (array([ 5.16772164, -1.61655532, 32.67343163]), 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: [1.58489661 1.58489661 1.58489661] Fitting Results: (array([ 1.58489661e+00, 8.69748505e-10, -3.68160757e-08]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [1.53033899 1.53076703 1.53097022] Fitting Results: (array([ 1.53126329, -0.06504962, 0.37725335]), 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: [5.17437061 5.1652447 5.16443942] Fitting Results: (array([ 5.16655992, -0.86136035, 87.11965073]), 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: [[1.5848966059293155, 1.5848966059260783], [1.5848966059278917], [1.5848966059234622], [1.584896605924224], [1.5848966059247138]] Formation Energy Fits By Size: [[1.5312161292383244, 1.5312493135611176], [1.5312307240690142], [1.531276124735825], [1.531268316488871], [1.5312632859075566]] Relaxation Volume Fits By Size: [[5.155669967858584, 5.163333270469495], [5.1590403727581], [5.169524812976321], [5.167721643460253], [5.1665599242004]] [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" 1.5848966059260783 "source-unit" "eV" "source-std-uncert-value" 6.051644504623821e-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" 3.8900000602006912 "source-unit" "angstrom" } "host-b" { "source-value" 3.8900000602006912 "source-unit" "angstrom" } "host-c" { "source-value" 3.8900000602006912 "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" 3.8900000047852745 "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" 3.8900000602006912 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.8900000602006912 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.8900000602006912 "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" 1.5312493135611176 "source-unit" "eV" "source-std-uncert-value" 2.748565972294795e-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" 3.8900000602006912 "source-unit" "angstrom" } "host-b" { "source-value" 3.8900000602006912 "source-unit" "angstrom" } "host-c" { "source-value" 3.8900000602006912 "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" 3.8900000047852745 "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" 3.8900000602006912 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.8900000602006912 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.8900000602006912 "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" 5.163333270469495 "source-unit" "angstrom^3" "source-std-uncert-value" 0.006223215431285005 } "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" 3.8900000602006912 "source-unit" "angstrom" } "host-b" { "source-value" 3.8900000602006912 "source-unit" "angstrom" } "host-c" { "source-value" 3.8900000602006912 "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" ] } } ]