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: Na bcc Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000 [4.373279646039009] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[21.86639823 0. 0. ] [ 0. 21.86639823 0. ] [ 0. 0. 21.86639823]] Unrelaxed Cell Vector: [21.866398230195045, 0.0, 21.866398230195045, 0.0, 0.0, 21.866398230195045] Unrelaxed Cell Energy: -283.2009191521612 Energy of Unrelaxed Cell With Vacancy: -283.2009191521612 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:06:42 -280.935312* 0.1085 FIRE: 1 14:06:42 -280.936947* 0.1075 FIRE: 2 14:06:42 -280.940148* 0.1055 FIRE: 3 14:06:42 -280.944783* 0.1025 FIRE: 4 14:06:42 -280.950662* 0.0986 FIRE: 5 14:06:43 -280.957553* 0.0939 FIRE: 6 14:06:43 -280.965198* 0.0884 FIRE: 7 14:06:43 -280.973327* 0.0823 FIRE: 8 14:06:43 -280.982561* 0.0749 FIRE: 9 14:06:43 -280.992672* 0.0663 FIRE: 10 14:06:44 -281.003282* 0.0562 FIRE: 11 14:06:44 -281.013859* 0.0448 FIRE: 12 14:06:44 -281.023738* 0.0324 FIRE: 13 14:06:44 -281.032163* 0.0281 FIRE: 14 14:06:44 -281.038337* 0.0225 FIRE: 15 14:06:44 -281.041564* 0.0202 FIRE: 16 14:06:45 -281.041584* 0.0221 FIRE: 17 14:06:45 -281.041764* 0.0217 FIRE: 18 14:06:45 -281.042111* 0.0211 FIRE: 19 14:06:46 -281.042603* 0.0202 FIRE: 20 14:06:46 -281.043206* 0.0190 FIRE: 21 14:06:46 -281.043880* 0.0175 FIRE: 22 14:06:46 -281.044583* 0.0157 FIRE: 23 14:06:47 -281.045275* 0.0136 FIRE: 24 14:06:47 -281.045979* 0.0110 FIRE: 25 14:06:47 -281.046633* 0.0079 FIRE: 26 14:06:48 -281.047161* 0.0047 FIRE: 27 14:06:48 -281.047482* 0.0042 FIRE: 28 14:06:48 -281.047546* 0.0040 FIRE: 29 14:06:48 -281.047552* 0.0040 FIRE: 30 14:06:48 -281.047564* 0.0038 FIRE: 31 14:06:49 -281.047581* 0.0037 FIRE: 32 14:06:49 -281.047602* 0.0034 FIRE: 33 14:06:49 -281.047626* 0.0032 FIRE: 34 14:06:49 -281.047652* 0.0028 FIRE: 35 14:06:50 -281.047679* 0.0025 FIRE: 36 14:06:50 -281.047708* 0.0020 FIRE: 37 14:06:50 -281.047737* 0.0018 FIRE: 38 14:06:50 -281.047764* 0.0016 FIRE: 39 14:06:50 -281.047785* 0.0013 FIRE: 40 14:06:51 -281.047799* 0.0009 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.019903 Iterations: 344 Function evaluations: 636 Current VFE: 1.019903026937527 Energy of Supercell: -283.2009191521612 Unrelaxed Cell Volume: 10455.185908098445 Current Relaxed Cell Volume: 10446.433625923057 Current Relaxation Volume: 8.752282175388245 Current Cell: [[2.18602946e+01 0.00000000e+00 0.00000000e+00] [3.81641241e-05 2.18602945e+01 0.00000000e+00] [2.11086359e-05 7.96480079e-05 2.18602957e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:10:41 -281.048212* 0.0016 FIRE: 1 14:10:42 -281.048213* 0.0016 FIRE: 2 14:10:42 -281.048214* 0.0016 FIRE: 3 14:10:42 -281.048216* 0.0015 FIRE: 4 14:10:43 -281.048218* 0.0015 FIRE: 5 14:10:43 -281.048220* 0.0014 FIRE: 6 14:10:43 -281.048223* 0.0013 FIRE: 7 14:10:43 -281.048226* 0.0012 FIRE: 8 14:10:44 -281.048230* 0.0011 FIRE: 9 14:10:44 -281.048234* 0.0010 Relaxation Completed. Steps: 9 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.019882 Iterations: 290 Function evaluations: 552 Current VFE: 1.0198817345157636 Energy of Supercell: -283.2009191521612 Unrelaxed Cell Volume: 10455.185908098445 Current Relaxed Cell Volume: 10446.385214183572 Current Relaxation Volume: 8.800693914872681 Current Cell: [[2.18602616e+01 0.00000000e+00 0.00000000e+00] [1.33185153e-05 2.18602610e+01 0.00000000e+00] [3.43825667e-05 1.34679063e-06 2.18602608e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:38 -281.048234* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.019882 Iterations: 213 Function evaluations: 432 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:15:47 -281.048234* 0.0010 FIRE: 1 14:15:47 -281.048234* 0.0010 FIRE: 2 14:15:47 -281.048235* 0.0010 FIRE: 3 14:15:47 -281.048235* 0.0010 FIRE: 4 14:15:48 -281.048236* 0.0009 FIRE: 5 14:15:48 -281.048238* 0.0009 FIRE: 6 14:15:48 -281.048239* 0.0009 FIRE: 7 14:15:48 -281.048241* 0.0009 FIRE: 8 14:15:49 -281.048243* 0.0008 FIRE: 9 14:15:49 -281.048245* 0.0008 FIRE: 10 14:15:49 -281.048248* 0.0007 FIRE: 11 14:15:49 -281.048251* 0.0006 FIRE: 12 14:15:50 -281.048255* 0.0006 FIRE: 13 14:15:50 -281.048258* 0.0005 FIRE: 14 14:15:50 -281.048261* 0.0003 FIRE: 15 14:15:50 -281.048264* 0.0002 FIRE: 16 14:15:51 -281.048266* 0.0001 FIRE: 17 14:15:51 -281.048267* 0.0001 FIRE: 18 14:15:51 -281.048267* 0.0001 FIRE: 19 14:15:51 -281.048267* 0.0000 FIRE: 20 14:15:51 -281.048267* 0.0000 Optimization terminated successfully. Current function value: 1.019848 Iterations: 223 Function evaluations: 502 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.0198482662754031 Vacancy Formation Energy (unrelaxed): 1.132803676608944 Unrelaxed Cell Volume: 10455.185908098445 Relaxed Cell Volume: 10446.385214183572 Relaxation Volume: 8.800693914872681 Relaxed Cell Vector: [21.86015347686336, 1.3453592676254026e-05, 21.86015380679779, 3.4111939180737886e-05, 1.3782498365344457e-06, 21.86015332972937] Unrelaxed Cell Vector: [21.866398230195045, 0.0, 21.866398230195045, 0.0, 0.0, 21.866398230195045] Relaxed Cell: [[2.18601535e+01 0.00000000e+00 0.00000000e+00] [1.34535927e-05 2.18601538e+01 0.00000000e+00] [3.41119392e-05 1.37824984e-06 2.18601533e+01]] Unrelaxed Cell: [[21.86639823 0. 0. ] [ 0. 21.86639823 0. ] [ 0. 0. 21.86639823]] Supercell Size: 6 Unrelaxed Cell: [[26.23967788 0. 0. ] [ 0. 26.23967788 0. ] [ 0. 0. 26.23967788]] Unrelaxed Cell Vector: [26.239677876234055, 0.0, 26.239677876234055, 0.0, 0.0, 26.239677876234055] Unrelaxed Cell Energy: -489.37118829495796 Energy of Unrelaxed Cell With Vacancy: -489.37118829495796 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:17:40 -487.105581* 0.1085 FIRE: 1 14:17:40 -487.107216* 0.1075 FIRE: 2 14:17:40 -487.110418* 0.1055 FIRE: 3 14:17:41 -487.115052* 0.1025 FIRE: 4 14:17:41 -487.120931* 0.0986 FIRE: 5 14:17:41 -487.127822* 0.0939 FIRE: 6 14:17:41 -487.135468* 0.0884 FIRE: 7 14:17:42 -487.143596* 0.0823 FIRE: 8 14:17:42 -487.152830* 0.0749 FIRE: 9 14:17:42 -487.162941* 0.0663 FIRE: 10 14:17:43 -487.173552* 0.0562 FIRE: 11 14:17:43 -487.184130* 0.0448 FIRE: 12 14:17:43 -487.194010* 0.0324 FIRE: 13 14:17:43 -487.202436* 0.0281 FIRE: 14 14:17:44 -487.208607* 0.0225 FIRE: 15 14:17:44 -487.211822* 0.0202 FIRE: 16 14:17:44 -487.211826* 0.0220 FIRE: 17 14:17:44 -487.212007* 0.0217 FIRE: 18 14:17:44 -487.212357* 0.0211 FIRE: 19 14:17:45 -487.212852* 0.0202 FIRE: 20 14:17:45 -487.213460* 0.0190 FIRE: 21 14:17:45 -487.214142* 0.0175 FIRE: 22 14:17:45 -487.214857* 0.0157 FIRE: 23 14:17:46 -487.215564* 0.0136 FIRE: 24 14:17:46 -487.216293* 0.0111 FIRE: 25 14:17:46 -487.216985* 0.0080 FIRE: 26 14:17:46 -487.217571* 0.0048 FIRE: 27 14:17:46 -487.217977* 0.0046 FIRE: 28 14:17:46 -487.218158* 0.0038 FIRE: 29 14:17:47 -487.218120* 0.0071 FIRE: 30 14:17:47 -487.218132* 0.0070 FIRE: 31 14:17:47 -487.218157* 0.0067 FIRE: 32 14:17:47 -487.218192* 0.0064 FIRE: 33 14:17:47 -487.218236* 0.0059 FIRE: 34 14:17:47 -487.218285* 0.0054 FIRE: 35 14:17:47 -487.218339* 0.0048 FIRE: 36 14:17:48 -487.218392* 0.0041 FIRE: 37 14:17:48 -487.218449* 0.0035 FIRE: 38 14:17:48 -487.218505* 0.0030 FIRE: 39 14:17:48 -487.218555* 0.0024 FIRE: 40 14:17:49 -487.218591* 0.0016 FIRE: 41 14:17:49 -487.218611* 0.0012 FIRE: 42 14:17:49 -487.218615* 0.0018 FIRE: 43 14:17:49 -487.218616* 0.0017 FIRE: 44 14:17:49 -487.218619* 0.0017 FIRE: 45 14:17:49 -487.218621* 0.0016 FIRE: 46 14:17:49 -487.218625* 0.0015 FIRE: 47 14:17:49 -487.218630* 0.0014 FIRE: 48 14:17:50 -487.218634* 0.0012 FIRE: 49 14:17:50 -487.218639* 0.0011 FIRE: 50 14:17:50 -487.218645* 0.0010 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.019494 Iterations: 342 Function evaluations: 639 Current VFE: 1.0194944577806382 Energy of Supercell: -489.37118829495796 Unrelaxed Cell Volume: 18066.56124919413 Current Relaxed Cell Volume: 18057.721759064607 Current Relaxation Volume: 8.839490129521437 Current Cell: [[ 2.62353965e+01 0.00000000e+00 0.00000000e+00] [-2.31464309e-06 2.62353984e+01 0.00000000e+00] [ 1.70071388e-06 6.27893242e-07 2.62353983e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:20:15 -487.218890* 0.0011 FIRE: 1 14:20:16 -487.218891* 0.0011 FIRE: 2 14:20:16 -487.218892* 0.0011 FIRE: 3 14:20:16 -487.218893* 0.0010 FIRE: 4 14:20:16 -487.218896* 0.0010 FIRE: 5 14:20:17 -487.218898* 0.0010 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.019487 Iterations: 149 Function evaluations: 325 Current VFE: 1.0194865326019453 Energy of Supercell: -489.37118829495796 Unrelaxed Cell Volume: 18066.56124919413 Current Relaxed Cell Volume: 18057.71344998202 Current Relaxation Volume: 8.84779921210793 Current Cell: [[ 2.62353931e+01 0.00000000e+00 0.00000000e+00] [-2.35863211e-06 2.62353942e+01 0.00000000e+00] [ 1.67086471e-06 6.43767969e-07 2.62353938e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:21:22 -487.218898* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.019487 Iterations: 116 Function evaluations: 285 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:22:08 -487.218898* 0.0010 FIRE: 1 14:22:08 -487.218899* 0.0010 FIRE: 2 14:22:08 -487.218899* 0.0010 FIRE: 3 14:22:08 -487.218901* 0.0010 FIRE: 4 14:22:08 -487.218902* 0.0009 FIRE: 5 14:22:09 -487.218904* 0.0009 FIRE: 6 14:22:09 -487.218907* 0.0009 FIRE: 7 14:22:09 -487.218909* 0.0009 FIRE: 8 14:22:09 -487.218912* 0.0008 FIRE: 9 14:22:09 -487.218915* 0.0008 FIRE: 10 14:22:09 -487.218919* 0.0007 FIRE: 11 14:22:09 -487.218923* 0.0006 FIRE: 12 14:22:09 -487.218927* 0.0005 FIRE: 13 14:22:10 -487.218932* 0.0005 FIRE: 14 14:22:10 -487.218936* 0.0005 FIRE: 15 14:22:10 -487.218941* 0.0004 FIRE: 16 14:22:10 -487.218945* 0.0003 FIRE: 17 14:22:10 -487.218948* 0.0002 FIRE: 18 14:22:11 -487.218949* 0.0001 FIRE: 19 14:22:11 -487.218949* 0.0001 FIRE: 20 14:22:11 -487.218949* 0.0001 Optimization terminated successfully. Current function value: 1.019436 Iterations: 200 Function evaluations: 468 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.0194356839568286 Vacancy Formation Energy (unrelaxed): 1.1328036766088303 Unrelaxed Cell Volume: 18066.56124919413 Relaxed Cell Volume: 18057.71344998202 Relaxation Volume: 8.84779921210793 Relaxed Cell Vector: [26.23531462265044, -2.425294099061626e-06, 26.23531434280342, 1.6526504676353948e-06, 6.511887330197559e-07, 26.235313748101916] Unrelaxed Cell Vector: [26.239677876234055, 0.0, 26.239677876234055, 0.0, 0.0, 26.239677876234055] Relaxed Cell: [[ 2.62353146e+01 0.00000000e+00 0.00000000e+00] [-2.42529410e-06 2.62353143e+01 0.00000000e+00] [ 1.65265047e-06 6.51188733e-07 2.62353137e+01]] Unrelaxed Cell: [[26.23967788 0. 0. ] [ 0. 26.23967788 0. ] [ 0. 0. 26.23967788]] Supercell Size: 7 Unrelaxed Cell: [[30.61295752 0. 0. ] [ 0. 30.61295752 0. ] [ 0. 0. 30.61295752]] Unrelaxed Cell Vector: [30.612957522273064, 0.0, 30.612957522273064, 0.0, 0.0, 30.612957522273064] Unrelaxed Cell Energy: -777.103322153613 Energy of Unrelaxed Cell With Vacancy: -777.103322153613 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:23:24 -774.837715* 0.1085 FIRE: 1 14:23:24 -774.839350* 0.1075 FIRE: 2 14:23:24 -774.842551* 0.1055 FIRE: 3 14:23:24 -774.847186* 0.1025 FIRE: 4 14:23:25 -774.853065* 0.0986 FIRE: 5 14:23:25 -774.859956* 0.0939 FIRE: 6 14:23:25 -774.867601* 0.0884 FIRE: 7 14:23:25 -774.875730* 0.0823 FIRE: 8 14:23:25 -774.884964* 0.0749 FIRE: 9 14:23:25 -774.895075* 0.0663 FIRE: 10 14:23:26 -774.905686* 0.0562 FIRE: 11 14:23:26 -774.916263* 0.0448 FIRE: 12 14:23:26 -774.926144* 0.0324 FIRE: 13 14:23:26 -774.934570* 0.0281 FIRE: 14 14:23:26 -774.940741* 0.0225 FIRE: 15 14:23:26 -774.943956* 0.0202 FIRE: 16 14:23:27 -774.943958* 0.0220 FIRE: 17 14:23:27 -774.944139* 0.0217 FIRE: 18 14:23:27 -774.944488* 0.0211 FIRE: 19 14:23:27 -774.944983* 0.0202 FIRE: 20 14:23:27 -774.945590* 0.0190 FIRE: 21 14:23:27 -774.946272* 0.0175 FIRE: 22 14:23:27 -774.946986* 0.0157 FIRE: 23 14:23:27 -774.947693* 0.0136 FIRE: 24 14:23:28 -774.948421* 0.0111 FIRE: 25 14:23:28 -774.949114* 0.0080 FIRE: 26 14:23:28 -774.949701* 0.0047 FIRE: 27 14:23:28 -774.950114* 0.0045 FIRE: 28 14:23:28 -774.950307* 0.0038 FIRE: 29 14:23:28 -774.950295* 0.0071 FIRE: 30 14:23:29 -774.950308* 0.0070 FIRE: 31 14:23:29 -774.950335* 0.0067 FIRE: 32 14:23:29 -774.950373* 0.0064 FIRE: 33 14:23:29 -774.950420* 0.0059 FIRE: 34 14:23:29 -774.950475* 0.0054 FIRE: 35 14:23:30 -774.950533* 0.0048 FIRE: 36 14:23:30 -774.950593* 0.0041 FIRE: 37 14:23:30 -774.950657* 0.0035 FIRE: 38 14:23:30 -774.950722* 0.0030 FIRE: 39 14:23:30 -774.950782* 0.0024 FIRE: 40 14:23:31 -774.950831* 0.0017 FIRE: 41 14:23:31 -774.950866* 0.0012 FIRE: 42 14:23:31 -774.950886* 0.0018 FIRE: 43 14:23:31 -774.950898* 0.0023 FIRE: 44 14:23:31 -774.950911* 0.0025 FIRE: 45 14:23:31 -774.950930* 0.0024 FIRE: 46 14:23:31 -774.950959* 0.0019 FIRE: 47 14:23:32 -774.950987* 0.0014 FIRE: 48 14:23:32 -774.951002* 0.0009 Relaxation Completed. Steps: 48 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.019353 Iterations: 439 Function evaluations: 792 Current VFE: 1.0193529606227685 Energy of Supercell: -777.103322153613 Unrelaxed Cell Volume: 28689.03013182216 Current Relaxed Cell Volume: 28679.94563808175 Current Relaxation Volume: 9.084493740410835 Current Cell: [[3.06097260e+01 0.00000000e+00 0.00000000e+00] [1.65840773e-07 3.06097261e+01 0.00000000e+00] [1.15872914e-07 4.43405104e-07 3.06097257e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:25:03 -774.951166* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.019353 Iterations: 106 Function evaluations: 275 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:25:30 -774.951166* 0.0006 FIRE: 1 14:25:30 -774.951166* 0.0006 FIRE: 2 14:25:30 -774.951167* 0.0006 FIRE: 3 14:25:30 -774.951169* 0.0006 FIRE: 4 14:25:30 -774.951171* 0.0006 FIRE: 5 14:25:30 -774.951174* 0.0006 FIRE: 6 14:25:30 -774.951177* 0.0005 FIRE: 7 14:25:31 -774.951180* 0.0005 FIRE: 8 14:25:31 -774.951183* 0.0005 FIRE: 9 14:25:31 -774.951186* 0.0004 FIRE: 10 14:25:31 -774.951190* 0.0004 FIRE: 11 14:25:31 -774.951192* 0.0003 FIRE: 12 14:25:31 -774.951194* 0.0003 FIRE: 13 14:25:31 -774.951195* 0.0002 FIRE: 14 14:25:32 -774.951196* 0.0002 FIRE: 15 14:25:32 -774.951196* 0.0002 FIRE: 16 14:25:32 -774.951196* 0.0002 FIRE: 17 14:25:32 -774.951196* 0.0002 FIRE: 18 14:25:32 -774.951196* 0.0002 FIRE: 19 14:25:32 -774.951196* 0.0002 FIRE: 20 14:25:32 -774.951197* 0.0002 Optimization terminated successfully. Current function value: 1.019322 Iterations: 186 Function evaluations: 446 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.01932194693768 Vacancy Formation Energy (unrelaxed): 1.1328036766090008 Unrelaxed Cell Volume: 28689.03013182216 Relaxed Cell Volume: 28679.94563808175 Relaxation Volume: 9.084493740410835 Relaxed Cell Vector: [30.609743347173364, 1.6917815255669663e-07, 30.60974426338398, 1.1771295801672073e-07, 4.408773044985821e-07, 30.609744256222704] Unrelaxed Cell Vector: [30.612957522273064, 0.0, 30.612957522273064, 0.0, 0.0, 30.612957522273064] Relaxed Cell: [[3.06097433e+01 0.00000000e+00 0.00000000e+00] [1.69178153e-07 3.06097443e+01 0.00000000e+00] [1.17712958e-07 4.40877304e-07 3.06097443e+01]] Unrelaxed Cell: [[30.61295752 0. 0. ] [ 0. 30.61295752 0. ] [ 0. 0. 30.61295752]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.132803676608944, 1.1328036766088303, 1.1328036766090008] Formation Energy By Size: [1.0198482662754031, 1.0194356839568286, 1.01932194693768] Relaxation Volume By Size: [8.800693914872681, 8.84779921210793, 9.084493740410835] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.13280368 1.13280368] Fitting Results: (array([1.13280368e+00, 3.36344857e-11]), 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: [1.01984827 1.01943568] Fitting Results: (array([1.01886895, 0.12241453]), 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: [8.80069391 8.84779921] Fitting Results: (array([ 8.91250429, -13.97629698]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with data beginning 1 Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.13280368 1.13280368] Fitting Results: (array([ 1.13280368e+00, -9.94716224e-11]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.01943568 1.01932195] Fitting Results: (array([1.0191285 , 0.06635077]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [8.84779921 9.08449374] Fitting Results: (array([ 9.48706081, -138.08050561]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.13280368 1.13280368 1.13280368] Fitting Results: (array([ 1.13280368e+00, -4.92779393e-12]), array([1.47552664e-26]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.01984827 1.01943568 1.01932195] Fitting Results: (array([1.01898531, 0.10614124]), array([2.6130107e-09]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [8.80069391 8.84779921 9.08449374] Fitting Results: (array([ 9.17007658, -49.99928008]), array([0.01280412]), 2, array([1.73207406, 0.00365829])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [1.13280368 1.13280368 1.13280368] Fitting Results: (array([ 1.13280368e+00, -8.14003833e-10, 3.44910237e-09]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [1.01984827 1.01943568 1.01932195] Fitting Results: (array([ 1.01940062, -0.23433468, 1.45145358]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [8.80069391 8.84779921 9.08449374] Fitting Results: (array([ 10.08941846, -803.68570162, 3212.97567015]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [1.13280368 1.13280368 1.13280368] Fitting Results: (array([ 1.13280368e+00, -4.25427558e-10, 8.08558027e-09]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [1.01984827 1.01943568 1.01932195] Fitting Results: (array([ 1.01932595, -0.07081375, 3.40257933]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [8.80069391 8.84779921 9.08449374] Fitting Results: (array([ 9.92413343, -441.71148908, 7532.03875141]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [1.13280368 1.13280368 1.13280368] Fitting Results: (array([ 1.13280368e+00, -2.97177721e-10, 2.62019007e-08]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [1.01984827 1.01943568 1.01932195] Fitting Results: (array([ 1.01927733, -0.01684357, 11.02630147]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [8.80069391 8.84779921 9.08449374] Fitting Results: (array([ 9.81650836e+00, -3.22241684e+02, 2.44081098e+04]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) [Fitting Results Summary] Sizes: [5, 6, 7] 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: [[1.1328036766086746, 1.1328036766092906], [1.1328036766089509], [1.1328036766099374], [1.13280367660976], [1.132803676609645]] Formation Energy Fits By Size: [[1.0188689500027426, 1.0191285044484197], [1.0189853076304878], [1.019400617980177], [1.0193259508893597], [1.0192773315388306]] Relaxation Volume Fits By Size: [[8.91250429072778, 9.487060812170109], [9.170076584148022], [10.08941845561771], [9.924133427059168], [9.816508358868694]] [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" 1.1328036766092906 "source-unit" "eV" "source-std-uncert-value" 3.101368508851011e-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" [ "bcc" ] } "host-a" { "source-value" 4.373279646039009 "source-unit" "angstrom" } "host-b" { "source-value" 4.373279646039009 "source-unit" "angstrom" } "host-c" { "source-value" 4.373279646039009 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Na" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.1328036766086702 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.373279646039009 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.373279646039009 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.373279646039009 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Na" ] } } { "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" 1.0191285044484197 "source-unit" "eV" "source-std-uncert-value" 0.00027387519571535194 } "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" [ "bcc" ] } "host-a" { "source-value" 4.373279646039009 "source-unit" "angstrom" } "host-b" { "source-value" 4.373279646039009 "source-unit" "angstrom" } "host-c" { "source-value" 4.373279646039009 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Na" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.1328036766086702 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.373279646039009 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.373279646039009 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.373279646039009 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Na" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 9.487060812170109 "source-unit" "angstrom^3" "source-std-uncert-value" 0.6044816632227428 } "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" [ "bcc" ] } "host-a" { "source-value" 4.373279646039009 "source-unit" "angstrom" } "host-b" { "source-value" 4.373279646039009 "source-unit" "angstrom" } "host-c" { "source-value" 4.373279646039009 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Na" ] } } ]