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: Rh fcc Sim_LAMMPS_ADP_XuWangQian_2022_NiRh__SM_306597220004_000 [3.8000004738569264] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[15.2000019 0. 0. ] [ 0. 15.2000019 0. ] [ 0. 0. 15.2000019]] Unrelaxed Cell Vector: [15.200001895427706, 0.0, 15.200001895427706, 0.0, 0.0, 15.200001895427706] Unrelaxed Cell Energy: -1472.0000020725984 Energy of Unrelaxed Cell With Vacancy: -1472.0000020725984 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:09 -1464.352167* 0.2573 FIRE: 1 16:55:09 -1464.361579* 0.2293 FIRE: 2 16:55:09 -1464.376538* 0.1764 FIRE: 3 16:55:09 -1464.391097* 0.1048 FIRE: 4 16:55:09 -1464.400003* 0.0449 FIRE: 5 16:55:09 -1464.401508* 0.0507 FIRE: 6 16:55:09 -1464.401755* 0.0485 FIRE: 7 16:55:09 -1464.402215* 0.0444 FIRE: 8 16:55:09 -1464.402824* 0.0383 FIRE: 9 16:55:09 -1464.403497* 0.0306 FIRE: 10 16:55:09 -1464.404147* 0.0218 FIRE: 11 16:55:09 -1464.404691* 0.0151 FIRE: 12 16:55:09 -1464.405070* 0.0105 FIRE: 13 16:55:09 -1464.405274* 0.0109 FIRE: 14 16:55:10 -1464.405289* 0.0187 FIRE: 15 16:55:10 -1464.405297* 0.0185 FIRE: 16 16:55:10 -1464.405313* 0.0180 FIRE: 17 16:55:10 -1464.405336* 0.0173 FIRE: 18 16:55:10 -1464.405365* 0.0164 FIRE: 19 16:55:10 -1464.405398* 0.0153 FIRE: 20 16:55:10 -1464.405433* 0.0141 FIRE: 21 16:55:10 -1464.405469* 0.0126 FIRE: 22 16:55:10 -1464.405509* 0.0108 FIRE: 23 16:55:10 -1464.405548* 0.0087 FIRE: 24 16:55:10 -1464.405585* 0.0063 FIRE: 25 16:55:10 -1464.405615* 0.0035 FIRE: 26 16:55:10 -1464.405636* 0.0038 FIRE: 27 16:55:10 -1464.405648* 0.0048 FIRE: 28 16:55:10 -1464.405654* 0.0053 FIRE: 29 16:55:10 -1464.405655* 0.0052 FIRE: 30 16:55:10 -1464.405657* 0.0051 FIRE: 31 16:55:10 -1464.405660* 0.0049 FIRE: 32 16:55:10 -1464.405664* 0.0046 FIRE: 33 16:55:10 -1464.405669* 0.0043 FIRE: 34 16:55:10 -1464.405674* 0.0039 FIRE: 35 16:55:10 -1464.405679* 0.0035 FIRE: 36 16:55:10 -1464.405684* 0.0030 FIRE: 37 16:55:10 -1464.405689* 0.0024 FIRE: 38 16:55:10 -1464.405694* 0.0016 FIRE: 39 16:55:10 -1464.405697* 0.0011 FIRE: 40 16:55:10 -1464.405699* 0.0013 FIRE: 41 16:55:10 -1464.405699* 0.0019 FIRE: 42 16:55:10 -1464.405699* 0.0019 FIRE: 43 16:55:10 -1464.405699* 0.0018 FIRE: 44 16:55:11 -1464.405700* 0.0018 FIRE: 45 16:55:11 -1464.405700* 0.0017 FIRE: 46 16:55:11 -1464.405700* 0.0016 FIRE: 47 16:55:11 -1464.405701* 0.0015 FIRE: 48 16:55:11 -1464.405701* 0.0014 FIRE: 49 16:55:11 -1464.405702* 0.0013 FIRE: 50 16:55:11 -1464.405702* 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: 1.842093 Iterations: 394 Function evaluations: 710 Current VFE: 1.8420925020964205 Energy of Supercell: -1472.0000020725984 Unrelaxed Cell Volume: 3511.809313759014 Current Relaxed Cell Volume: 3508.7529374263545 Current Relaxation Volume: 3.056376332659511 Current Cell: [[1.51955916e+01 0.00000000e+00 0.00000000e+00] [3.06107809e-05 1.51955900e+01 0.00000000e+00] [4.18371797e-05 4.63601614e-05 1.51955915e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:35 -1464.407910* 0.0032 FIRE: 1 16:55:35 -1464.407911* 0.0028 FIRE: 2 16:55:35 -1464.407914* 0.0021 FIRE: 3 16:55:35 -1464.407916* 0.0012 FIRE: 4 16:55:35 -1464.407918* 0.0007 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.842084 Iterations: 332 Function evaluations: 596 Current VFE: 1.8420840415578823 Energy of Supercell: -1472.0000020725984 Unrelaxed Cell Volume: 3511.809313759014 Current Relaxed Cell Volume: 3508.7478694917377 Current Relaxation Volume: 3.061444267276329 Current Cell: [[ 1.51955836e+01 0.00000000e+00 0.00000000e+00] [-4.09912981e-07 1.51955838e+01 0.00000000e+00] [ 4.12575370e-07 4.05384278e-07 1.51955838e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:03 -1464.407918* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.842084 Iterations: 112 Function evaluations: 276 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:19 -1464.407918* 0.0007 FIRE: 1 16:56:19 -1464.407918* 0.0006 FIRE: 2 16:56:19 -1464.407919* 0.0005 FIRE: 3 16:56:19 -1464.407919* 0.0004 FIRE: 4 16:56:19 -1464.407920* 0.0003 FIRE: 5 16:56:19 -1464.407920* 0.0003 FIRE: 6 16:56:19 -1464.407920* 0.0002 FIRE: 7 16:56:19 -1464.407920* 0.0001 FIRE: 8 16:56:19 -1464.407920* 0.0001 FIRE: 9 16:56:19 -1464.407920* 0.0001 FIRE: 10 16:56:19 -1464.407920* 0.0001 FIRE: 11 16:56:20 -1464.407920* 0.0001 FIRE: 12 16:56:20 -1464.407920* 0.0001 FIRE: 13 16:56:20 -1464.407920* 0.0001 FIRE: 14 16:56:20 -1464.407920* 0.0000 FIRE: 15 16:56:20 -1464.407920* 0.0001 FIRE: 16 16:56:20 -1464.407920* 0.0001 FIRE: 17 16:56:20 -1464.407920* 0.0001 FIRE: 18 16:56:20 -1464.407920* 0.0001 FIRE: 19 16:56:20 -1464.407920* 0.0001 FIRE: 20 16:56:20 -1464.407920* 0.0000 Optimization terminated successfully. Current function value: 1.842082 Iterations: 187 Function evaluations: 434 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.8420816326301974 Vacancy Formation Energy (unrelaxed): 1.8978346765616152 Unrelaxed Cell Volume: 3511.809313759014 Relaxed Cell Volume: 3508.7478694917377 Relaxation Volume: 3.061444267276329 Relaxed Cell Vector: [15.195580161358965, -4.17818535208001e-07, 15.195580052738737, 4.143428798788778e-07, 4.169687418610274e-07, 15.195580404830704] Unrelaxed Cell Vector: [15.200001895427706, 0.0, 15.200001895427706, 0.0, 0.0, 15.200001895427706] Relaxed Cell: [[ 1.51955802e+01 0.00000000e+00 0.00000000e+00] [-4.17818535e-07 1.51955801e+01 0.00000000e+00] [ 4.14342880e-07 4.16968742e-07 1.51955804e+01]] Unrelaxed Cell: [[15.2000019 0. 0. ] [ 0. 15.2000019 0. ] [ 0. 0. 15.2000019]] Supercell Size: 5 Unrelaxed Cell: [[19.00000237 0. 0. ] [ 0. 19.00000237 0. ] [ 0. 0. 19.00000237]] Unrelaxed Cell Vector: [19.000002369284633, 0.0, 19.000002369284633, 0.0, 0.0, 19.000002369284633] Unrelaxed Cell Energy: -2875.0000040478244 Energy of Unrelaxed Cell With Vacancy: -2875.0000040478244 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:38 -2867.352169* 0.2573 FIRE: 1 16:56:38 -2867.361582* 0.2293 FIRE: 2 16:56:38 -2867.376545* 0.1764 FIRE: 3 16:56:38 -2867.391120* 0.1049 FIRE: 4 16:56:38 -2867.400069* 0.0451 FIRE: 5 16:56:38 -2867.401667* 0.0505 FIRE: 6 16:56:38 -2867.401920* 0.0484 FIRE: 7 16:56:38 -2867.402391* 0.0442 FIRE: 8 16:56:38 -2867.403016* 0.0381 FIRE: 9 16:56:39 -2867.403712* 0.0305 FIRE: 10 16:56:39 -2867.404390* 0.0220 FIRE: 11 16:56:39 -2867.404968* 0.0154 FIRE: 12 16:56:39 -2867.405391* 0.0105 FIRE: 13 16:56:39 -2867.405656* 0.0109 FIRE: 14 16:56:39 -2867.405750* 0.0188 FIRE: 15 16:56:39 -2867.405760* 0.0186 FIRE: 16 16:56:39 -2867.405779* 0.0181 FIRE: 17 16:56:39 -2867.405806* 0.0175 FIRE: 18 16:56:39 -2867.405841* 0.0166 FIRE: 19 16:56:39 -2867.405881* 0.0155 FIRE: 20 16:56:39 -2867.405926* 0.0142 FIRE: 21 16:56:39 -2867.405972* 0.0128 FIRE: 22 16:56:39 -2867.406024* 0.0111 FIRE: 23 16:56:39 -2867.406079* 0.0091 FIRE: 24 16:56:39 -2867.406134* 0.0067 FIRE: 25 16:56:39 -2867.406187* 0.0041 FIRE: 26 16:56:39 -2867.406235* 0.0043 FIRE: 27 16:56:39 -2867.406277* 0.0053 FIRE: 28 16:56:39 -2867.406316* 0.0058 FIRE: 29 16:56:39 -2867.406355* 0.0057 FIRE: 30 16:56:39 -2867.406395* 0.0057 FIRE: 31 16:56:39 -2867.406430* 0.0051 FIRE: 32 16:56:39 -2867.406448* 0.0033 FIRE: 33 16:56:39 -2867.406448* 0.0033 FIRE: 34 16:56:39 -2867.406449* 0.0031 FIRE: 35 16:56:39 -2867.406450* 0.0029 FIRE: 36 16:56:39 -2867.406452* 0.0026 FIRE: 37 16:56:39 -2867.406454* 0.0023 FIRE: 38 16:56:40 -2867.406456* 0.0019 FIRE: 39 16:56:40 -2867.406457* 0.0015 FIRE: 40 16:56:40 -2867.406459* 0.0010 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.842409 Iterations: 487 Function evaluations: 843 Current VFE: 1.8424087204125499 Energy of Supercell: -2875.0000040478244 Unrelaxed Cell Volume: 6859.00256593558 Current Relaxed Cell Volume: 6855.945698921441 Current Relaxation Volume: 3.0568670141383336 Current Cell: [[ 1.89971785e+01 0.00000000e+00 0.00000000e+00] [ 1.41821308e-06 1.89971791e+01 0.00000000e+00] [-1.28314681e-06 4.71052859e-07 1.89971805e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:57:11 -2867.407595* 0.0005 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.842409 Iterations: 118 Function evaluations: 292 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:57:21 -2867.407595* 0.0005 FIRE: 1 16:57:21 -2867.407596* 0.0004 FIRE: 2 16:57:21 -2867.407596* 0.0003 FIRE: 3 16:57:21 -2867.407597* 0.0003 FIRE: 4 16:57:21 -2867.407597* 0.0002 FIRE: 5 16:57:21 -2867.407597* 0.0002 FIRE: 6 16:57:21 -2867.407598* 0.0002 FIRE: 7 16:57:21 -2867.407598* 0.0001 FIRE: 8 16:57:21 -2867.407598* 0.0001 FIRE: 9 16:57:21 -2867.407598* 0.0001 FIRE: 10 16:57:21 -2867.407598* 0.0001 FIRE: 11 16:57:21 -2867.407598* 0.0001 FIRE: 12 16:57:21 -2867.407598* 0.0001 FIRE: 13 16:57:21 -2867.407598* 0.0001 FIRE: 14 16:57:21 -2867.407598* 0.0001 FIRE: 15 16:57:21 -2867.407598* 0.0000 FIRE: 16 16:57:22 -2867.407598* 0.0000 FIRE: 17 16:57:22 -2867.407598* 0.0000 FIRE: 18 16:57:22 -2867.407598* 0.0000 FIRE: 19 16:57:22 -2867.407598* 0.0000 FIRE: 20 16:57:22 -2867.407598* 0.0000 Optimization terminated successfully. Current function value: 1.842406 Iterations: 150 Function evaluations: 386 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.8424063924599068 Vacancy Formation Energy (unrelaxed): 1.8978346765597962 Unrelaxed Cell Volume: 6859.00256593558 Relaxed Cell Volume: 6855.945698921441 Relaxation Volume: 3.0568670141383336 Relaxed Cell Vector: [18.997179805803718, 1.4422825375189811e-06, 18.997178980238836, -1.3130218269522545e-06, 4.803147391461808e-07, 18.997179056483468] Unrelaxed Cell Vector: [19.000002369284633, 0.0, 19.000002369284633, 0.0, 0.0, 19.000002369284633] Relaxed Cell: [[ 1.89971798e+01 0.00000000e+00 0.00000000e+00] [ 1.44228254e-06 1.89971790e+01 0.00000000e+00] [-1.31302183e-06 4.80314739e-07 1.89971791e+01]] Unrelaxed Cell: [[19.00000237 0. 0. ] [ 0. 19.00000237 0. ] [ 0. 0. 19.00000237]] Supercell Size: 6 Unrelaxed Cell: [[22.80000284 0. 0. ] [ 0. 22.80000284 0. ] [ 0. 0. 22.80000284]] Unrelaxed Cell Vector: [22.80000284314156, 0.0, 22.80000284314156, 0.0, 0.0, 22.80000284314156] Unrelaxed Cell Energy: -4968.000006992216 Energy of Unrelaxed Cell With Vacancy: -4968.000006992216 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:57:35 -4960.352172* 0.2573 FIRE: 1 16:57:35 -4960.361585* 0.2293 FIRE: 2 16:57:35 -4960.376548* 0.1764 FIRE: 3 16:57:35 -4960.391123* 0.1049 FIRE: 4 16:57:35 -4960.400072* 0.0452 FIRE: 5 16:57:35 -4960.401673* 0.0505 FIRE: 6 16:57:35 -4960.401926* 0.0484 FIRE: 7 16:57:35 -4960.402398* 0.0442 FIRE: 8 16:57:35 -4960.403025* 0.0381 FIRE: 9 16:57:35 -4960.403723* 0.0305 FIRE: 10 16:57:35 -4960.404405* 0.0220 FIRE: 11 16:57:35 -4960.404990* 0.0154 FIRE: 12 16:57:35 -4960.405421* 0.0105 FIRE: 13 16:57:35 -4960.405699* 0.0110 FIRE: 14 16:57:35 -4960.405811* 0.0188 FIRE: 15 16:57:35 -4960.405821* 0.0186 FIRE: 16 16:57:35 -4960.405841* 0.0181 FIRE: 17 16:57:35 -4960.405870* 0.0175 FIRE: 18 16:57:35 -4960.405907* 0.0166 FIRE: 19 16:57:35 -4960.405950* 0.0155 FIRE: 20 16:57:35 -4960.405997* 0.0143 FIRE: 21 16:57:35 -4960.406047* 0.0129 FIRE: 22 16:57:35 -4960.406104* 0.0112 FIRE: 23 16:57:36 -4960.406164* 0.0091 FIRE: 24 16:57:36 -4960.406227* 0.0068 FIRE: 25 16:57:36 -4960.406289* 0.0042 FIRE: 26 16:57:36 -4960.406348* 0.0043 FIRE: 27 16:57:36 -4960.406405* 0.0054 FIRE: 28 16:57:36 -4960.406461* 0.0060 FIRE: 29 16:57:36 -4960.406519* 0.0059 FIRE: 30 16:57:36 -4960.406582* 0.0055 FIRE: 31 16:57:36 -4960.406642* 0.0050 FIRE: 32 16:57:36 -4960.406685* 0.0031 FIRE: 33 16:57:36 -4960.406693* 0.0022 FIRE: 34 16:57:36 -4960.406694* 0.0022 FIRE: 35 16:57:36 -4960.406696* 0.0020 FIRE: 36 16:57:36 -4960.406698* 0.0018 FIRE: 37 16:57:36 -4960.406701* 0.0016 FIRE: 38 16:57:36 -4960.406704* 0.0013 FIRE: 39 16:57:36 -4960.406707* 0.0011 FIRE: 40 16:57:36 -4960.406710* 0.0009 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.842639 Iterations: 311 Function evaluations: 585 Current VFE: 1.8426390643662671 Energy of Supercell: -4968.000006992216 Unrelaxed Cell Volume: 11852.356433936691 Current Relaxed Cell Volume: 11849.302159943225 Current Relaxation Volume: 3.0542739934662677 Current Cell: [[ 2.27980423e+01 0.00000000e+00 0.00000000e+00] [-1.16351508e-05 2.27980444e+01 0.00000000e+00] [ 3.05085201e-05 5.07751519e-05 2.27980459e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:57:58 -4960.407368* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.842639 Iterations: 228 Function evaluations: 448 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:58:13 -4960.407368* 0.0007 FIRE: 1 16:58:13 -4960.407369* 0.0007 FIRE: 2 16:58:13 -4960.407370* 0.0006 FIRE: 3 16:58:13 -4960.407372* 0.0004 FIRE: 4 16:58:13 -4960.407374* 0.0003 FIRE: 5 16:58:14 -4960.407376* 0.0003 FIRE: 6 16:58:14 -4960.407377* 0.0002 FIRE: 7 16:58:14 -4960.407378* 0.0002 FIRE: 8 16:58:14 -4960.407377* 0.0002 FIRE: 9 16:58:14 -4960.407377* 0.0002 FIRE: 10 16:58:14 -4960.407377* 0.0002 FIRE: 11 16:58:14 -4960.407377* 0.0002 FIRE: 12 16:58:14 -4960.407377* 0.0002 FIRE: 13 16:58:14 -4960.407378* 0.0002 FIRE: 14 16:58:14 -4960.407378* 0.0002 FIRE: 15 16:58:14 -4960.407378* 0.0001 FIRE: 16 16:58:14 -4960.407378* 0.0001 FIRE: 17 16:58:14 -4960.407378* 0.0001 FIRE: 18 16:58:14 -4960.407378* 0.0001 FIRE: 19 16:58:14 -4960.407378* 0.0000 FIRE: 20 16:58:14 -4960.407378* 0.0000 Optimization terminated successfully. Current function value: 1.842629 Iterations: 283 Function evaluations: 565 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.8426290552588398 Vacancy Formation Energy (unrelaxed): 1.8978346765388778 Unrelaxed Cell Volume: 11852.356433936691 Relaxed Cell Volume: 11849.302159943225 Relaxation Volume: 3.0542739934662677 Relaxed Cell Vector: [22.79804399871365, -1.9826844715915617e-05, 22.798046226932758, 7.456290801183153e-07, 2.5649560362067626e-06, 22.798043574591375] Unrelaxed Cell Vector: [22.80000284314156, 0.0, 22.80000284314156, 0.0, 0.0, 22.80000284314156] Relaxed Cell: [[ 2.27980440e+01 0.00000000e+00 0.00000000e+00] [-1.98268447e-05 2.27980462e+01 0.00000000e+00] [ 7.45629080e-07 2.56495604e-06 2.27980436e+01]] Unrelaxed Cell: [[22.80000284 0. 0. ] [ 0. 22.80000284 0. ] [ 0. 0. 22.80000284]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.8978346765616152, 1.8978346765597962, 1.8978346765388778] Formation Energy By Size: [1.8420816326301974, 1.8424063924599068, 1.8426290552588398] Relaxation Volume By Size: [3.061444267276329, 3.0568670141383336, 3.0542739934662677] [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: [1.89783468 1.89783468] Fitting Results: (array([1.89783468e+00, 2.38612860e-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: [1.84208163 1.84240639] Fitting Results: (array([ 1.84274712, -0.04259145]), 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: [3.06144427 3.05686701] Fitting Results: (array([3.05206465, 0.60029549]), 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: [1.89783468 1.89783468] Fitting Results: (array([1.89783468e+00, 6.20654098e-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: [1.84240639 1.84262906] Fitting Results: (array([ 1.84293491, -0.06606479]), 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: [3.05686701 3.05427399] Fitting Results: (array([3.05071215, 0.76935778]), 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: [1.89783468 1.89783468 1.89783468] Fitting Results: (array([1.89783468e+00, 1.75623656e-09]), array([1.23544377e-22]), 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: [1.84208163 1.84240639 1.84262906] Fitting Results: (array([ 1.84282971, -0.04856067]), array([1.91126836e-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: [3.06144427 3.05686701 3.05427399] Fitting Results: (array([3.05146981, 0.64328768]), array([9.91438137e-08]), 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: [1.89783468 1.89783468 1.89783468] Fitting Results: (array([ 1.89783468e+00, 3.20899215e-08, -1.05307898e-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: [1.84208163 1.84240639 1.84262906] Fitting Results: (array([ 1.84308663, -0.16787003, 0.41420018]), 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: [3.06144427 3.05686701 3.05427399] Fitting Results: (array([ 3.0496194 , 1.502591 , -2.98319924]), 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: [1.89783468 1.89783468 1.89783468] Fitting Results: (array([ 1.89783468e+00, 1.77665196e-08, -2.03560818e-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: [1.84208163 1.84240639 1.84262906] Fitting Results: (array([ 1.84304245, -0.1115328 , 0.80065151]), 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: [3.06144427 3.05686701 3.05427399] Fitting Results: (array([ 3.04993765, 1.09683262, -5.7665426 ]), 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: [1.89783468 1.89783468 1.89783468] Fitting Results: (array([ 1.89783468e+00, 1.30615315e-08, -5.42769659e-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: [1.84208163 1.84240639 1.84262906] Fitting Results: (array([ 1.84301398, -0.093027 , 2.1348379 ]), 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: [3.06144427 3.05686701 3.05427399] Fitting Results: (array([ 3.05014268, 0.96354806, -15.37577022]), 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: [[1.8978346765578864, 1.897834676510144], [1.897834676536889], [1.8978346764715706], [1.8978346764828047], [1.897834676490041]] Formation Energy Fits By Size: [[1.842747124084519, 1.8429349107518804], [1.8428297147292936], [1.8430866324301447], [1.843042446364254], [1.8430139788223467]] Relaxation Volume Fits By Size: [[3.0520646501902706, 3.0507121518837597], [3.0514698065373063], [3.0496194049076375], [3.049937646772883], [3.0501426789125956]] [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" 1.897834676510144 "source-unit" "eV" "source-std-uncert-value" 1.0009107427396633e-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" 3.8000004738569264 "source-unit" "angstrom" } "host-b" { "source-value" 3.8000004738569264 "source-unit" "angstrom" } "host-c" { "source-value" 3.8000004738569264 "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" [ "Rh" ] } "reservoir-cohesive-potential-energy" { "source-value" 5.750000008095697 "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" 3.8000004738569264 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.8000004738569264 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.8000004738569264 "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" [ "Rh" ] } } { "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" 1.8429349107518804 "source-unit" "eV" "source-std-uncert-value" 0.0001520514711761081 } "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" 3.8000004738569264 "source-unit" "angstrom" } "host-b" { "source-value" 3.8000004738569264 "source-unit" "angstrom" } "host-c" { "source-value" 3.8000004738569264 "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" [ "Rh" ] } "reservoir-cohesive-potential-energy" { "source-value" 5.750000008095697 "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" 3.8000004738569264 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.8000004738569264 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.8000004738569264 "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" [ "Rh" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 3.0507121518837597 "source-unit" "angstrom^3" "source-std-uncert-value" 0.001254559524719278 } "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" 3.8000004738569264 "source-unit" "angstrom" } "host-b" { "source-value" 3.8000004738569264 "source-unit" "angstrom" } "host-c" { "source-value" 3.8000004738569264 "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" [ "Rh" ] } } ]