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_WangXuQian_2021_AuRh__SM_066295357485_000 [3.79999965429306] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[15.19999862 0. 0. ] [ 0. 15.19999862 0. ] [ 0. 0. 15.19999862]] Unrelaxed Cell Vector: [15.19999861717224, 0.0, 15.19999861717224, 0.0, 0.0, 15.19999861717224] Unrelaxed Cell Energy: -1471.9999991559157 Energy of Unrelaxed Cell With Vacancy: -1471.9999991559157 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:09 -1464.462144* 0.1944 FIRE: 1 16:55:09 -1464.467486* 0.1691 FIRE: 2 16:55:09 -1464.475605* 0.1221 FIRE: 3 16:55:09 -1464.482771* 0.0600 FIRE: 4 16:55:09 -1464.486167* 0.0306 FIRE: 5 16:55:09 -1464.485723* 0.0602 FIRE: 6 16:55:09 -1464.485929* 0.0575 FIRE: 7 16:55:09 -1464.486306* 0.0523 FIRE: 8 16:55:09 -1464.486793* 0.0448 FIRE: 9 16:55:09 -1464.487313* 0.0353 FIRE: 10 16:55:09 -1464.487782* 0.0243 FIRE: 11 16:55:09 -1464.488133* 0.0123 FIRE: 12 16:55:09 -1464.488325* 0.0083 FIRE: 13 16:55:09 -1464.488359* 0.0119 FIRE: 14 16:55:09 -1464.488363* 0.0118 FIRE: 15 16:55:09 -1464.488370* 0.0114 FIRE: 16 16:55:09 -1464.488380* 0.0110 FIRE: 17 16:55:10 -1464.488393* 0.0104 FIRE: 18 16:55:10 -1464.488409* 0.0097 FIRE: 19 16:55:10 -1464.488425* 0.0089 FIRE: 20 16:55:10 -1464.488442* 0.0079 FIRE: 21 16:55:10 -1464.488461* 0.0068 FIRE: 22 16:55:10 -1464.488480* 0.0054 FIRE: 23 16:55:10 -1464.488499* 0.0039 FIRE: 24 16:55:10 -1464.488516* 0.0028 FIRE: 25 16:55:10 -1464.488530* 0.0028 FIRE: 26 16:55:10 -1464.488540* 0.0036 FIRE: 27 16:55:10 -1464.488547* 0.0041 FIRE: 28 16:55:10 -1464.488555* 0.0041 FIRE: 29 16:55:10 -1464.488563* 0.0039 FIRE: 30 16:55:10 -1464.488571* 0.0035 FIRE: 31 16:55:10 -1464.488574* 0.0022 FIRE: 32 16:55:10 -1464.488574* 0.0021 FIRE: 33 16:55:10 -1464.488575* 0.0020 FIRE: 34 16:55:10 -1464.488575* 0.0018 FIRE: 35 16:55:10 -1464.488576* 0.0016 FIRE: 36 16:55:10 -1464.488577* 0.0014 FIRE: 37 16:55:10 -1464.488578* 0.0011 FIRE: 38 16:55:10 -1464.488579* 0.0008 Relaxation Completed. Steps: 38 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.759772 Iterations: 389 Function evaluations: 700 Current VFE: 1.7597716608458995 Energy of Supercell: -1471.9999991559157 Unrelaxed Cell Volume: 3511.807041534507 Current Relaxed Cell Volume: 3509.1653433517113 Current Relaxation Volume: 2.641698182795608 Current Cell: [[ 1.51961857e+01 0.00000000e+00 0.00000000e+00] [ 1.12671862e-05 1.51961868e+01 0.00000000e+00] [-1.42985026e-06 4.30321665e-06 1.51961866e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:37 -1464.490227* 0.0011 FIRE: 1 16:55:37 -1464.490228* 0.0010 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.759771 Iterations: 160 Function evaluations: 351 Current VFE: 1.7597711304495078 Energy of Supercell: -1471.9999991559157 Unrelaxed Cell Volume: 3511.807041534507 Current Relaxed Cell Volume: 3509.1650023113384 Current Relaxation Volume: 2.6420392231684673 Current Cell: [[ 1.51961852e+01 0.00000000e+00 0.00000000e+00] [ 1.76309809e-07 1.51961859e+01 0.00000000e+00] [-2.27532705e-06 4.34155152e-06 1.51961865e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:53 -1464.490228* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.759771 Iterations: 122 Function evaluations: 298 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:03 -1464.490228* 0.0010 FIRE: 1 16:56:03 -1464.490228* 0.0009 FIRE: 2 16:56:03 -1464.490229* 0.0006 FIRE: 3 16:56:03 -1464.490230* 0.0004 FIRE: 4 16:56:03 -1464.490230* 0.0002 FIRE: 5 16:56:03 -1464.490230* 0.0003 FIRE: 6 16:56:03 -1464.490230* 0.0003 FIRE: 7 16:56:03 -1464.490230* 0.0003 FIRE: 8 16:56:03 -1464.490230* 0.0002 FIRE: 9 16:56:03 -1464.490230* 0.0002 FIRE: 10 16:56:04 -1464.490230* 0.0002 FIRE: 11 16:56:04 -1464.490230* 0.0001 FIRE: 12 16:56:04 -1464.490230* 0.0001 FIRE: 13 16:56:04 -1464.490230* 0.0001 FIRE: 14 16:56:04 -1464.490230* 0.0001 FIRE: 15 16:56:04 -1464.490230* 0.0001 FIRE: 16 16:56:04 -1464.490230* 0.0001 FIRE: 17 16:56:04 -1464.490230* 0.0001 FIRE: 18 16:56:04 -1464.490230* 0.0001 FIRE: 19 16:56:04 -1464.490230* 0.0001 FIRE: 20 16:56:04 -1464.490230* 0.0001 Optimization terminated successfully. Current function value: 1.759769 Iterations: 178 Function evaluations: 425 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.7597688235143778 Vacancy Formation Energy (unrelaxed): 1.7878555204572422 Unrelaxed Cell Volume: 3511.807041534507 Relaxed Cell Volume: 3509.1650023113384 Relaxation Volume: 2.6420392231684673 Relaxed Cell Vector: [15.196183562803455, 1.8125602918491816e-07, 15.196183677300265, -2.311060770069115e-06, 4.261683613602073e-06, 15.196183729302112] Unrelaxed Cell Vector: [15.19999861717224, 0.0, 15.19999861717224, 0.0, 0.0, 15.19999861717224] Relaxed Cell: [[ 1.51961836e+01 0.00000000e+00 0.00000000e+00] [ 1.81256029e-07 1.51961837e+01 0.00000000e+00] [-2.31106077e-06 4.26168361e-06 1.51961837e+01]] Unrelaxed Cell: [[15.19999862 0. 0. ] [ 0. 15.19999862 0. ] [ 0. 0. 15.19999862]] Supercell Size: 5 Unrelaxed Cell: [[18.99999827 0. 0. ] [ 0. 18.99999827 0. ] [ 0. 0. 18.99999827]] Unrelaxed Cell Vector: [18.999998271465298, 0.0, 18.999998271465298, 0.0, 0.0, 18.999998271465298] Unrelaxed Cell Energy: -2874.999998353332 Energy of Unrelaxed Cell With Vacancy: -2874.999998353332 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:21 -2867.462143* 0.1944 FIRE: 1 16:56:21 -2867.467487* 0.1691 FIRE: 2 16:56:21 -2867.475611* 0.1221 FIRE: 3 16:56:21 -2867.482791* 0.0601 FIRE: 4 16:56:21 -2867.486220* 0.0307 FIRE: 5 16:56:21 -2867.485840* 0.0601 FIRE: 6 16:56:21 -2867.486050* 0.0574 FIRE: 7 16:56:22 -2867.486435* 0.0522 FIRE: 8 16:56:22 -2867.486934* 0.0447 FIRE: 9 16:56:22 -2867.487468* 0.0352 FIRE: 10 16:56:22 -2867.487956* 0.0242 FIRE: 11 16:56:22 -2867.488330* 0.0122 FIRE: 12 16:56:22 -2867.488548* 0.0083 FIRE: 13 16:56:22 -2867.488617* 0.0120 FIRE: 14 16:56:22 -2867.488622* 0.0118 FIRE: 15 16:56:22 -2867.488631* 0.0115 FIRE: 16 16:56:22 -2867.488643* 0.0111 FIRE: 17 16:56:22 -2867.488659* 0.0105 FIRE: 18 16:56:22 -2867.488678* 0.0098 FIRE: 19 16:56:22 -2867.488699* 0.0090 FIRE: 20 16:56:22 -2867.488721* 0.0081 FIRE: 21 16:56:22 -2867.488746* 0.0070 FIRE: 22 16:56:22 -2867.488774* 0.0056 FIRE: 23 16:56:22 -2867.488802* 0.0041 FIRE: 24 16:56:22 -2867.488831* 0.0032 FIRE: 25 16:56:22 -2867.488859* 0.0032 FIRE: 26 16:56:22 -2867.488886* 0.0040 FIRE: 27 16:56:22 -2867.488913* 0.0045 FIRE: 28 16:56:22 -2867.488941* 0.0046 FIRE: 29 16:56:22 -2867.488971* 0.0040 FIRE: 30 16:56:22 -2867.489000* 0.0028 FIRE: 31 16:56:22 -2867.489020* 0.0013 FIRE: 32 16:56:22 -2867.489023* 0.0015 FIRE: 33 16:56:22 -2867.489023* 0.0014 FIRE: 34 16:56:23 -2867.489024* 0.0013 FIRE: 35 16:56:23 -2867.489024* 0.0012 FIRE: 36 16:56:23 -2867.489025* 0.0010 Relaxation Completed. Steps: 36 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.760129 Iterations: 307 Function evaluations: 567 Current VFE: 1.7601294101027634 Energy of Supercell: -2874.999998353332 Unrelaxed Cell Volume: 6858.998127997089 Current Relaxed Cell Volume: 6856.363550194165 Current Relaxation Volume: 2.634577802923559 Current Cell: [[1.89975655e+01 0.00000000e+00 0.00000000e+00] [1.23804214e-05 1.89975652e+01 0.00000000e+00] [8.47425367e-06 1.38216061e-05 1.89975652e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:43 -2867.489869* 0.0013 FIRE: 1 16:56:43 -2867.489870* 0.0011 FIRE: 2 16:56:43 -2867.489871* 0.0006 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.760128 Iterations: 284 Function evaluations: 522 Current VFE: 1.7601275049232754 Energy of Supercell: -2874.999998353332 Unrelaxed Cell Volume: 6858.998127997089 Current Relaxed Cell Volume: 6856.363135066573 Current Relaxation Volume: 2.6349929305160913 Current Cell: [[ 1.89975643e+01 0.00000000e+00 0.00000000e+00] [-6.28830113e-07 1.89975663e+01 0.00000000e+00] [ 2.01515141e-06 -1.46098410e-06 1.89975640e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:57:07 -2867.489871* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.760128 Iterations: 126 Function evaluations: 295 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:57:21 -2867.489871* 0.0006 FIRE: 1 16:57:21 -2867.489871* 0.0005 FIRE: 2 16:57:21 -2867.489872* 0.0003 FIRE: 3 16:57:21 -2867.489872* 0.0003 FIRE: 4 16:57:21 -2867.489872* 0.0002 FIRE: 5 16:57:21 -2867.489872* 0.0004 FIRE: 6 16:57:22 -2867.489872* 0.0004 FIRE: 7 16:57:22 -2867.489872* 0.0004 FIRE: 8 16:57:22 -2867.489872* 0.0004 FIRE: 9 16:57:22 -2867.489872* 0.0003 FIRE: 10 16:57:22 -2867.489872* 0.0003 FIRE: 11 16:57:22 -2867.489872* 0.0002 FIRE: 12 16:57:22 -2867.489872* 0.0001 FIRE: 13 16:57:22 -2867.489872* 0.0001 FIRE: 14 16:57:22 -2867.489872* 0.0001 FIRE: 15 16:57:22 -2867.489872* 0.0001 FIRE: 16 16:57:22 -2867.489872* 0.0001 FIRE: 17 16:57:22 -2867.489872* 0.0001 FIRE: 18 16:57:22 -2867.489872* 0.0001 FIRE: 19 16:57:22 -2867.489872* 0.0000 FIRE: 20 16:57:22 -2867.489872* 0.0000 Optimization terminated successfully. Current function value: 1.760126 Iterations: 159 Function evaluations: 397 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.7601259348975873 Vacancy Formation Energy (unrelaxed): 1.7878555204702025 Unrelaxed Cell Volume: 6858.998127997089 Relaxed Cell Volume: 6856.363135066573 Relaxation Volume: 2.6349929305160913 Relaxed Cell Vector: [18.99756468268634, -6.398159980555296e-07, 18.997565284975565, 2.068881677941114e-06, -1.4718718210499601e-06, 18.99756403253256] Unrelaxed Cell Vector: [18.999998271465298, 0.0, 18.999998271465298, 0.0, 0.0, 18.999998271465298] Relaxed Cell: [[ 1.89975647e+01 0.00000000e+00 0.00000000e+00] [-6.39815998e-07 1.89975653e+01 0.00000000e+00] [ 2.06888168e-06 -1.47187182e-06 1.89975640e+01]] Unrelaxed Cell: [[18.99999827 0. 0. ] [ 0. 18.99999827 0. ] [ 0. 0. 18.99999827]] Supercell Size: 6 Unrelaxed Cell: [[22.79999793 0. 0. ] [ 0. 22.79999793 0. ] [ 0. 0. 22.79999793]] Unrelaxed Cell Vector: [22.79999792575836, 0.0, 22.79999792575836, 0.0, 0.0, 22.79999792575836] Unrelaxed Cell Energy: -4967.9999971560455 Energy of Unrelaxed Cell With Vacancy: -4967.9999971560455 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:57:47 -4960.462142* 0.1944 FIRE: 1 16:57:47 -4960.467486* 0.1691 FIRE: 2 16:57:47 -4960.475610* 0.1221 FIRE: 3 16:57:47 -4960.482791* 0.0601 FIRE: 4 16:57:47 -4960.486221* 0.0307 FIRE: 5 16:57:47 -4960.485847* 0.0601 FIRE: 6 16:57:47 -4960.486057* 0.0574 FIRE: 7 16:57:47 -4960.486443* 0.0522 FIRE: 8 16:57:47 -4960.486944* 0.0447 FIRE: 9 16:57:47 -4960.487481* 0.0352 FIRE: 10 16:57:47 -4960.487973* 0.0242 FIRE: 11 16:57:48 -4960.488351* 0.0122 FIRE: 12 16:57:48 -4960.488576* 0.0083 FIRE: 13 16:57:48 -4960.488654* 0.0119 FIRE: 14 16:57:48 -4960.488659* 0.0118 FIRE: 15 16:57:48 -4960.488668* 0.0115 FIRE: 16 16:57:48 -4960.488682* 0.0111 FIRE: 17 16:57:48 -4960.488699* 0.0105 FIRE: 18 16:57:48 -4960.488719* 0.0098 FIRE: 19 16:57:48 -4960.488741* 0.0090 FIRE: 20 16:57:48 -4960.488765* 0.0081 FIRE: 21 16:57:48 -4960.488793* 0.0070 FIRE: 22 16:57:48 -4960.488823* 0.0057 FIRE: 23 16:57:48 -4960.488855* 0.0042 FIRE: 24 16:57:49 -4960.488889* 0.0033 FIRE: 25 16:57:49 -4960.488923* 0.0032 FIRE: 26 16:57:49 -4960.488957* 0.0041 FIRE: 27 16:57:49 -4960.488993* 0.0046 FIRE: 28 16:57:49 -4960.489032* 0.0047 FIRE: 29 16:57:49 -4960.489074* 0.0041 FIRE: 30 16:57:49 -4960.489117* 0.0029 FIRE: 31 16:57:49 -4960.489154* 0.0013 FIRE: 32 16:57:49 -4960.489175* 0.0012 FIRE: 33 16:57:49 -4960.489178* 0.0027 FIRE: 34 16:57:49 -4960.489179* 0.0026 FIRE: 35 16:57:49 -4960.489180* 0.0024 FIRE: 36 16:57:49 -4960.489182* 0.0021 FIRE: 37 16:57:50 -4960.489185* 0.0017 FIRE: 38 16:57:50 -4960.489187* 0.0012 FIRE: 39 16:57:50 -4960.489189* 0.0008 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.760320 Iterations: 334 Function evaluations: 620 Current VFE: 1.7603196923128053 Energy of Supercell: -4967.9999971560455 Unrelaxed Cell Volume: 11852.34876517898 Current Relaxed Cell Volume: 11849.717224479593 Current Relaxation Volume: 2.6315406993871875 Current Cell: [[2.27983099e+01 0.00000000e+00 0.00000000e+00] [5.25664789e-05 2.27983111e+01 0.00000000e+00] [2.92463488e-05 6.51489779e-05 2.27983102e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:58:23 -4960.489677* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.760320 Iterations: 242 Function evaluations: 478 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:58:47 -4960.489678* 0.0007 FIRE: 1 16:58:47 -4960.489678* 0.0006 FIRE: 2 16:58:47 -4960.489679* 0.0004 FIRE: 3 16:58:47 -4960.489681* 0.0004 FIRE: 4 16:58:47 -4960.489682* 0.0004 FIRE: 5 16:58:47 -4960.489683* 0.0006 FIRE: 6 16:58:47 -4960.489683* 0.0006 FIRE: 7 16:58:47 -4960.489683* 0.0004 FIRE: 8 16:58:47 -4960.489683* 0.0004 FIRE: 9 16:58:47 -4960.489683* 0.0003 FIRE: 10 16:58:47 -4960.489683* 0.0003 FIRE: 11 16:58:47 -4960.489683* 0.0002 FIRE: 12 16:58:47 -4960.489683* 0.0002 FIRE: 13 16:58:47 -4960.489684* 0.0001 FIRE: 14 16:58:47 -4960.489684* 0.0001 FIRE: 15 16:58:47 -4960.489684* 0.0001 FIRE: 16 16:58:47 -4960.489684* 0.0001 FIRE: 17 16:58:47 -4960.489684* 0.0002 FIRE: 18 16:58:47 -4960.489684* 0.0002 FIRE: 19 16:58:47 -4960.489684* 0.0002 FIRE: 20 16:58:47 -4960.489684* 0.0002 Optimization terminated successfully. Current function value: 1.760314 Iterations: 336 Function evaluations: 651 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.7603135324952746 Vacancy Formation Energy (unrelaxed): 1.7878555204724762 Unrelaxed Cell Volume: 11852.34876517898 Relaxed Cell Volume: 11849.717224479593 Relaxation Volume: 2.6315406993871875 Relaxed Cell Vector: [22.7983103723987, 8.842091963587178e-07, 22.798309623996726, 7.093058703068395e-07, -5.850452841156645e-07, 22.798311500996242] Unrelaxed Cell Vector: [22.79999792575836, 0.0, 22.79999792575836, 0.0, 0.0, 22.79999792575836] Relaxed Cell: [[ 2.27983104e+01 0.00000000e+00 0.00000000e+00] [ 8.84209196e-07 2.27983096e+01 0.00000000e+00] [ 7.09305870e-07 -5.85045284e-07 2.27983115e+01]] Unrelaxed Cell: [[22.79999793 0. 0. ] [ 0. 22.79999793 0. ] [ 0. 0. 22.79999793]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.7878555204572422, 1.7878555204702025, 1.7878555204724762] Formation Energy By Size: [1.7597688235143778, 1.7601259348975873, 1.7603135324952746] Relaxation Volume By Size: [2.6420392231684673, 2.6349929305160913, 2.6315406993871875] [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: [1.78785552 1.78785552] Fitting Results: (array([ 1.78785552e+00, -1.69973577e-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: [1.75976882 1.76012593] Fitting Results: (array([ 1.76050061, -0.04683428]), 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: [2.64203922 2.63499293] Fitting Results: (array([2.6276001 , 0.92410395]), 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: [1.78785552 1.78785552] Fitting Results: (array([ 1.78785552e+00, -6.74646300e-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: [1.76012593 1.76031353] Fitting Results: (array([ 1.76057122, -0.05566083]), 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: [2.63499293 2.6315407 ] Fitting Results: (array([2.62679862, 1.02428836]), 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: [1.78785552 1.78785552 1.78785552] Fitting Results: (array([ 1.78785552e+00, -1.43904111e-09]), array([3.64502808e-24]), 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: [1.75976882 1.76012593 1.76031353] Fitting Results: (array([ 1.76053167, -0.04907885]), array([2.70242534e-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: [2.64203922 2.63499293 2.6315407 ] Fitting Results: (array([2.6272476 , 0.94958064]), array([3.48154778e-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: [1.78785552 1.78785552 1.78785552] Fitting Results: (array([ 1.78785552e+00, 3.77127555e-09, -1.80883890e-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: [1.75976882 1.76012593 1.76031353] Fitting Results: (array([ 1.76062827, -0.09394208, 0.15574937]), 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: [2.64203922 2.63499293 2.6315407 ] Fitting Results: (array([ 2.62615107, 1.45879408, -1.76781018]), 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: [1.78785552 1.78785552 1.78785552] Fitting Results: (array([ 1.78785552e+00, 1.31099223e-09, -3.49649679e-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: [1.75976882 1.76012593 1.76031353] Fitting Results: (array([ 1.76061166, -0.07275791, 0.3010645 ]), 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: [2.64203922 2.63499293 2.6315407 ] Fitting Results: (array([ 2.62633966, 1.21834625, -3.41718801]), 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: [1.78785552 1.78785552 1.78785552] Fitting Results: (array([ 1.78785552e+00, 5.02831989e-10, -9.32297478e-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: [1.75976882 1.76012593 1.76031353] Fitting Results: (array([ 1.76060095, -0.06579928, 0.80275112]), 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: [2.64203922 2.63499293 2.6315407 ] Fitting Results: (array([ 2.62646116, 1.13936333, -9.11150777]), 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: [[1.7878555204837991, 1.7878555204755995], [1.7878555204801931], [1.7878555204689743], [1.7878555204709041], [1.7878555204721462]] Formation Energy Fits By Size: [[1.7605006091357078, 1.7605712215030873], [1.7605316652326763], [1.7606282725548767], [1.7606116575163249], [1.7606009530261928]] Relaxation Volume Fits By Size: [[2.6276000988808104, 2.6267986236606715], [2.6272476012507475], [2.6261510741450635], [2.6263396606799057], [2.6264611604100865]] [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" 1.7878555204755995 "source-unit" "eV" "source-std-uncert-value" 6.159817530718935e-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" 3.79999965429306 "source-unit" "angstrom" } "host-b" { "source-value" 3.79999965429306 "source-unit" "angstrom" } "host-c" { "source-value" 3.79999965429306 "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" 5.749999996704457 "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" 3.79999965429306 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.79999965429306 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.79999965429306 "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" 1.7605712215030873 "source-unit" "eV" "source-std-uncert-value" 5.738262683332514e-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" 3.79999965429306 "source-unit" "angstrom" } "host-b" { "source-value" 3.79999965429306 "source-unit" "angstrom" } "host-c" { "source-value" 3.79999965429306 "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" 5.749999996704457 "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" 3.79999965429306 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.79999965429306 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.79999965429306 "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" 2.6267986236606715 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0006671103233668846 } "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" 3.79999965429306 "source-unit" "angstrom" } "host-b" { "source-value" 3.79999965429306 "source-unit" "angstrom" } "host-c" { "source-value" 3.79999965429306 "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" ] } } ]