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: Fe bcc MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlFe__MO_304347095149_001 [2.850243076682091] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.25121538 0. 0. ] [ 0. 14.25121538 0. ] [ 0. 0. 14.25121538]] Unrelaxed Cell Vector: [14.251215383410456, 0.0, 14.251215383410456, 0.0, 0.0, 14.251215383410456] Unrelaxed Cell Energy: -1072.5847174059884 Energy of Unrelaxed Cell With Vacancy: -1072.5847174059884 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:02:36 -1066.439459* 0.5184 FIRE: 1 16:02:36 -1066.464601* 0.4880 FIRE: 2 16:02:36 -1066.509644* 0.4262 FIRE: 3 16:02:36 -1066.564914* 0.3355 FIRE: 4 16:02:36 -1066.618805* 0.2259 FIRE: 5 16:02:36 -1066.661586* 0.1137 FIRE: 6 16:02:37 -1066.688384* 0.1041 FIRE: 7 16:02:37 -1066.699708* 0.0781 FIRE: 8 16:02:37 -1066.698734* 0.1143 FIRE: 9 16:02:37 -1066.699335* 0.1121 FIRE: 10 16:02:37 -1066.700492* 0.1077 FIRE: 11 16:02:37 -1066.702117* 0.1012 FIRE: 12 16:02:37 -1066.704089* 0.0927 FIRE: 13 16:02:37 -1066.706258* 0.0824 FIRE: 14 16:02:37 -1066.708465* 0.0704 FIRE: 15 16:02:37 -1066.710549* 0.0570 FIRE: 16 16:02:37 -1066.712531* 0.0410 FIRE: 17 16:02:37 -1066.714142* 0.0222 FIRE: 18 16:02:37 -1066.715065* 0.0098 FIRE: 19 16:02:37 -1066.715074* 0.0196 FIRE: 20 16:02:37 -1066.715085* 0.0194 FIRE: 21 16:02:37 -1066.715107* 0.0189 FIRE: 22 16:02:37 -1066.715139* 0.0182 FIRE: 23 16:02:37 -1066.715180* 0.0172 FIRE: 24 16:02:37 -1066.715225* 0.0161 FIRE: 25 16:02:37 -1066.715275* 0.0147 FIRE: 26 16:02:37 -1066.715325* 0.0132 FIRE: 27 16:02:37 -1066.715379* 0.0113 FIRE: 28 16:02:37 -1066.715432* 0.0091 FIRE: 29 16:02:37 -1066.715480* 0.0064 FIRE: 30 16:02:37 -1066.715514* 0.0035 FIRE: 31 16:02:37 -1066.715530* 0.0030 FIRE: 32 16:02:37 -1066.715525* 0.0039 FIRE: 33 16:02:37 -1066.715526* 0.0038 FIRE: 34 16:02:37 -1066.715527* 0.0038 FIRE: 35 16:02:37 -1066.715529* 0.0036 FIRE: 36 16:02:37 -1066.715531* 0.0035 FIRE: 37 16:02:37 -1066.715533* 0.0033 FIRE: 38 16:02:37 -1066.715536* 0.0030 FIRE: 39 16:02:37 -1066.715539* 0.0027 FIRE: 40 16:02:37 -1066.715542* 0.0024 FIRE: 41 16:02:37 -1066.715545* 0.0020 FIRE: 42 16:02:37 -1066.715548* 0.0016 FIRE: 43 16:02:37 -1066.715551* 0.0010 FIRE: 44 16:02:37 -1066.715553* 0.0007 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.575025 Iterations: 375 Function evaluations: 674 Current VFE: 1.5750245741608069 Energy of Supercell: -1072.5847174059884 Unrelaxed Cell Volume: 2894.381084531609 Current Relaxed Cell Volume: 2889.7725794191456 Current Relaxation Volume: 4.608505112463263 Current Cell: [[1.42436474e+01 0.00000000e+00 0.00000000e+00] [2.32772226e-05 1.42436483e+01 0.00000000e+00] [4.68035941e-05 3.85276084e-05 1.42436473e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:02:42 -1066.719354* 0.0035 FIRE: 1 16:02:42 -1066.719355* 0.0032 FIRE: 2 16:02:42 -1066.719358* 0.0028 FIRE: 3 16:02:42 -1066.719361* 0.0022 FIRE: 4 16:02:42 -1066.719364* 0.0015 FIRE: 5 16:02:42 -1066.719367* 0.0010 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.575012 Iterations: 359 Function evaluations: 644 Current VFE: 1.5750119361641737 Energy of Supercell: -1072.5847174059884 Unrelaxed Cell Volume: 2894.381084531609 Current Relaxed Cell Volume: 2889.7641120122744 Current Relaxation Volume: 4.6169725193344675 Current Cell: [[ 1.42436336e+01 0.00000000e+00 0.00000000e+00] [ 3.84496785e-07 1.42436342e+01 0.00000000e+00] [-1.71233049e-07 1.07594130e-07 1.42436335e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:02:47 -1066.719367* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.575012 Iterations: 117 Function evaluations: 285 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:02:49 -1066.719367* 0.0010 FIRE: 1 16:02:49 -1066.719367* 0.0009 FIRE: 2 16:02:49 -1066.719367* 0.0008 FIRE: 3 16:02:49 -1066.719368* 0.0007 FIRE: 4 16:02:49 -1066.719369* 0.0006 FIRE: 5 16:02:49 -1066.719370* 0.0005 FIRE: 6 16:02:49 -1066.719370* 0.0004 FIRE: 7 16:02:49 -1066.719371* 0.0003 FIRE: 8 16:02:49 -1066.719371* 0.0001 FIRE: 9 16:02:50 -1066.719371* 0.0001 FIRE: 10 16:02:50 -1066.719371* 0.0001 FIRE: 11 16:02:50 -1066.719371* 0.0001 FIRE: 12 16:02:50 -1066.719371* 0.0001 FIRE: 13 16:02:50 -1066.719371* 0.0001 FIRE: 14 16:02:50 -1066.719371* 0.0001 FIRE: 15 16:02:50 -1066.719371* 0.0001 FIRE: 16 16:02:50 -1066.719371* 0.0001 FIRE: 17 16:02:50 -1066.719371* 0.0000 FIRE: 18 16:02:50 -1066.719371* 0.0000 FIRE: 19 16:02:50 -1066.719371* 0.0000 FIRE: 20 16:02:50 -1066.719371* 0.0000 Optimization terminated successfully. Current function value: 1.575007 Iterations: 171 Function evaluations: 416 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.575007063890098 Vacancy Formation Energy (unrelaxed): 1.8549195810924175 Unrelaxed Cell Volume: 2894.381084531609 Relaxed Cell Volume: 2889.7641120122744 Relaxation Volume: 4.6169725193344675 Relaxed Cell Vector: [14.243627479985905, 3.9746638434559414e-07, 14.243627472936291, -1.72576797109268e-07, 1.0534648680317678e-07, 14.2436273875564] Unrelaxed Cell Vector: [14.251215383410456, 0.0, 14.251215383410456, 0.0, 0.0, 14.251215383410456] Relaxed Cell: [[ 1.42436275e+01 0.00000000e+00 0.00000000e+00] [ 3.97466384e-07 1.42436275e+01 0.00000000e+00] [-1.72576797e-07 1.05346487e-07 1.42436274e+01]] Unrelaxed Cell: [[14.25121538 0. 0. ] [ 0. 14.25121538 0. ] [ 0. 0. 14.25121538]] Supercell Size: 6 Unrelaxed Cell: [[17.10145846 0. 0. ] [ 0. 17.10145846 0. ] [ 0. 0. 17.10145846]] Unrelaxed Cell Vector: [17.101458460092548, 0.0, 17.101458460092548, 0.0, 0.0, 17.101458460092548] Unrelaxed Cell Energy: -1853.4263916774744 Energy of Unrelaxed Cell With Vacancy: -1853.4263916774744 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:02:53 -1847.281133* 0.5184 FIRE: 1 16:02:53 -1847.306275* 0.4880 FIRE: 2 16:02:53 -1847.351318* 0.4262 FIRE: 3 16:02:53 -1847.406588* 0.3355 FIRE: 4 16:02:53 -1847.460478* 0.2259 FIRE: 5 16:02:53 -1847.503257* 0.1137 FIRE: 6 16:02:53 -1847.530058* 0.1041 FIRE: 7 16:02:53 -1847.541401* 0.0782 FIRE: 8 16:02:53 -1847.540491* 0.1143 FIRE: 9 16:02:53 -1847.541100* 0.1121 FIRE: 10 16:02:53 -1847.542272* 0.1077 FIRE: 11 16:02:53 -1847.543921* 0.1012 FIRE: 12 16:02:53 -1847.545929* 0.0927 FIRE: 13 16:02:53 -1847.548148* 0.0824 FIRE: 14 16:02:53 -1847.550424* 0.0704 FIRE: 15 16:02:53 -1847.552598* 0.0570 FIRE: 16 16:02:53 -1847.554712* 0.0410 FIRE: 17 16:02:53 -1847.556518* 0.0224 FIRE: 18 16:02:53 -1847.557731* 0.0102 FIRE: 19 16:02:53 -1847.558146* 0.0190 FIRE: 20 16:02:53 -1847.558163* 0.0188 FIRE: 21 16:02:53 -1847.558195* 0.0183 FIRE: 22 16:02:53 -1847.558243* 0.0176 FIRE: 23 16:02:53 -1847.558302* 0.0167 FIRE: 24 16:02:53 -1847.558372* 0.0156 FIRE: 25 16:02:53 -1847.558448* 0.0143 FIRE: 26 16:02:53 -1847.558527* 0.0129 FIRE: 27 16:02:53 -1847.558616* 0.0111 FIRE: 28 16:02:53 -1847.558709* 0.0090 FIRE: 29 16:02:53 -1847.558802* 0.0066 FIRE: 30 16:02:53 -1847.558888* 0.0039 FIRE: 31 16:02:53 -1847.558960* 0.0049 FIRE: 32 16:02:53 -1847.559014* 0.0061 FIRE: 33 16:02:53 -1847.559053* 0.0068 FIRE: 34 16:02:53 -1847.559083* 0.0067 FIRE: 35 16:02:53 -1847.559112* 0.0059 FIRE: 36 16:02:53 -1847.559141* 0.0053 FIRE: 37 16:02:53 -1847.559160* 0.0036 FIRE: 38 16:02:53 -1847.559162* 0.0035 FIRE: 39 16:02:53 -1847.559167* 0.0033 FIRE: 40 16:02:53 -1847.559174* 0.0030 FIRE: 41 16:02:53 -1847.559181* 0.0027 FIRE: 42 16:02:53 -1847.559189* 0.0022 FIRE: 43 16:02:53 -1847.559197* 0.0017 FIRE: 44 16:02:53 -1847.559205* 0.0013 FIRE: 45 16:02:53 -1847.559211* 0.0008 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.574632 Iterations: 400 Function evaluations: 725 Current VFE: 1.5746320146527069 Energy of Supercell: -1853.4263916774744 Unrelaxed Cell Volume: 5001.490514070615 Current Relaxed Cell Volume: 4996.878235606548 Current Relaxation Volume: 4.612278464067458 Current Cell: [[ 1.70961998e+01 0.00000000e+00 0.00000000e+00] [ 1.15085750e-06 1.70961999e+01 0.00000000e+00] [-9.58400236e-07 4.86563789e-07 1.70962002e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:03:02 -1847.561421* 0.0013 FIRE: 1 16:03:02 -1847.561422* 0.0012 FIRE: 2 16:03:02 -1847.561423* 0.0010 FIRE: 3 16:03:02 -1847.561426* 0.0008 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.574627 Iterations: 144 Function evaluations: 324 Current VFE: 1.5746272312755991 Energy of Supercell: -1853.4263916774744 Unrelaxed Cell Volume: 5001.490514070615 Current Relaxed Cell Volume: 4996.876645515575 Current Relaxation Volume: 4.613868555040426 Current Cell: [[ 1.70961981e+01 0.00000000e+00 0.00000000e+00] [ 1.17977749e-06 1.70961982e+01 0.00000000e+00] [-9.40604408e-07 4.93265463e-07 1.70961982e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:03:06 -1847.561426* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.574627 Iterations: 118 Function evaluations: 281 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:03:10 -1847.561426* 0.0008 FIRE: 1 16:03:10 -1847.561426* 0.0007 FIRE: 2 16:03:10 -1847.561427* 0.0007 FIRE: 3 16:03:10 -1847.561428* 0.0006 FIRE: 4 16:03:10 -1847.561429* 0.0005 FIRE: 5 16:03:10 -1847.561430* 0.0004 FIRE: 6 16:03:10 -1847.561431* 0.0003 FIRE: 7 16:03:10 -1847.561431* 0.0003 FIRE: 8 16:03:10 -1847.561432* 0.0002 FIRE: 9 16:03:10 -1847.561432* 0.0002 FIRE: 10 16:03:10 -1847.561432* 0.0002 FIRE: 11 16:03:10 -1847.561432* 0.0002 FIRE: 12 16:03:10 -1847.561432* 0.0002 FIRE: 13 16:03:10 -1847.561432* 0.0002 FIRE: 14 16:03:10 -1847.561432* 0.0002 FIRE: 15 16:03:10 -1847.561432* 0.0001 FIRE: 16 16:03:10 -1847.561432* 0.0001 FIRE: 17 16:03:10 -1847.561432* 0.0001 FIRE: 18 16:03:10 -1847.561432* 0.0001 FIRE: 19 16:03:10 -1847.561432* 0.0001 FIRE: 20 16:03:10 -1847.561432* 0.0001 Optimization terminated successfully. Current function value: 1.574621 Iterations: 155 Function evaluations: 398 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.5746210525530842 Vacancy Formation Energy (unrelaxed): 1.8549195810942365 Unrelaxed Cell Volume: 5001.490514070615 Relaxed Cell Volume: 4996.876645515575 Relaxation Volume: 4.613868555040426 Relaxed Cell Vector: [17.096195362937856, 1.2099616160740347e-06, 17.096196267626258, -9.662660104062104e-07, 4.981445963478651e-07, 17.09619567311232] Unrelaxed Cell Vector: [17.101458460092548, 0.0, 17.101458460092548, 0.0, 0.0, 17.101458460092548] Relaxed Cell: [[ 1.70961954e+01 0.00000000e+00 0.00000000e+00] [ 1.20996162e-06 1.70961963e+01 0.00000000e+00] [-9.66266010e-07 4.98144596e-07 1.70961957e+01]] Unrelaxed Cell: [[17.10145846 0. 0. ] [ 0. 17.10145846 0. ] [ 0. 0. 17.10145846]] Supercell Size: 7 Unrelaxed Cell: [[19.95170154 0. 0. ] [ 0. 19.95170154 0. ] [ 0. 0. 19.95170154]] Unrelaxed Cell Vector: [19.95170153677464, 0.0, 19.95170153677464, 0.0, 0.0, 19.95170153677464] Unrelaxed Cell Energy: -2943.172464561911 Energy of Unrelaxed Cell With Vacancy: -2943.172464561911 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:03:15 -2937.027206* 0.5184 FIRE: 1 16:03:15 -2937.052348* 0.4880 FIRE: 2 16:03:15 -2937.097391* 0.4262 FIRE: 3 16:03:15 -2937.152661* 0.3355 FIRE: 4 16:03:15 -2937.206551* 0.2259 FIRE: 5 16:03:15 -2937.249330* 0.1137 FIRE: 6 16:03:15 -2937.276131* 0.1041 FIRE: 7 16:03:15 -2937.287474* 0.0781 FIRE: 8 16:03:15 -2937.286567* 0.1143 FIRE: 9 16:03:15 -2937.287176* 0.1121 FIRE: 10 16:03:15 -2937.288349* 0.1077 FIRE: 11 16:03:15 -2937.290000* 0.1012 FIRE: 12 16:03:15 -2937.292010* 0.0927 FIRE: 13 16:03:15 -2937.294233* 0.0824 FIRE: 14 16:03:15 -2937.296513* 0.0704 FIRE: 15 16:03:15 -2937.298695* 0.0571 FIRE: 16 16:03:15 -2937.300823* 0.0411 FIRE: 17 16:03:15 -2937.302652* 0.0224 FIRE: 18 16:03:15 -2937.303906* 0.0102 FIRE: 19 16:03:15 -2937.304398* 0.0189 FIRE: 20 16:03:15 -2937.304417* 0.0187 FIRE: 21 16:03:15 -2937.304455* 0.0182 FIRE: 22 16:03:15 -2937.304510* 0.0175 FIRE: 23 16:03:15 -2937.304580* 0.0166 FIRE: 24 16:03:15 -2937.304662* 0.0155 FIRE: 25 16:03:15 -2937.304754* 0.0142 FIRE: 26 16:03:15 -2937.304851* 0.0128 FIRE: 27 16:03:15 -2937.304961* 0.0111 FIRE: 28 16:03:15 -2937.305082* 0.0090 FIRE: 29 16:03:15 -2937.305210* 0.0067 FIRE: 30 16:03:15 -2937.305337* 0.0042 FIRE: 31 16:03:15 -2937.305459* 0.0050 FIRE: 32 16:03:15 -2937.305571* 0.0063 FIRE: 33 16:03:15 -2937.305674* 0.0071 FIRE: 34 16:03:15 -2937.305773* 0.0072 FIRE: 35 16:03:15 -2937.305870* 0.0063 FIRE: 36 16:03:15 -2937.305960* 0.0048 FIRE: 37 16:03:15 -2937.306028* 0.0027 FIRE: 38 16:03:15 -2937.306046* 0.0019 FIRE: 39 16:03:15 -2937.306047* 0.0018 FIRE: 40 16:03:15 -2937.306051* 0.0017 FIRE: 41 16:03:15 -2937.306055* 0.0015 FIRE: 42 16:03:15 -2937.306060* 0.0012 FIRE: 43 16:03:15 -2937.306065* 0.0010 FIRE: 44 16:03:15 -2937.306070* 0.0009 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.574664 Iterations: 413 Function evaluations: 717 Current VFE: 1.574663647108082 Energy of Supercell: -2943.172464561911 Unrelaxed Cell Volume: 7942.181695954742 Current Relaxed Cell Volume: 7937.571593087443 Current Relaxation Volume: 4.610102867299247 Current Cell: [[ 1.99478404e+01 0.00000000e+00 0.00000000e+00] [-1.55671735e-07 1.99478405e+01 0.00000000e+00] [ 2.23679498e-07 2.83081833e-09 1.99478403e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:03:28 -2937.307462* 0.0012 FIRE: 1 16:03:28 -2937.307463* 0.0012 FIRE: 2 16:03:28 -2937.307466* 0.0010 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.574660 Iterations: 116 Function evaluations: 281 Current VFE: 1.574659832305315 Energy of Supercell: -2943.172464561911 Unrelaxed Cell Volume: 7942.181695954742 Current Relaxed Cell Volume: 7937.571328806815 Current Relaxation Volume: 4.610367147927718 Current Cell: [[ 1.99478403e+01 0.00000000e+00 0.00000000e+00] [-1.56185765e-07 1.99478402e+01 0.00000000e+00] [ 2.23882653e-07 2.86024436e-09 1.99478401e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:03:32 -2937.307466* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.574660 Iterations: 96 Function evaluations: 250 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:03:37 -2937.307466* 0.0010 FIRE: 1 16:03:37 -2937.307467* 0.0009 FIRE: 2 16:03:37 -2937.307469* 0.0008 FIRE: 3 16:03:37 -2937.307471* 0.0006 FIRE: 4 16:03:37 -2937.307474* 0.0005 FIRE: 5 16:03:37 -2937.307477* 0.0005 FIRE: 6 16:03:37 -2937.307479* 0.0004 FIRE: 7 16:03:37 -2937.307480* 0.0003 FIRE: 8 16:03:37 -2937.307481* 0.0003 FIRE: 9 16:03:37 -2937.307482* 0.0003 FIRE: 10 16:03:37 -2937.307482* 0.0003 FIRE: 11 16:03:37 -2937.307482* 0.0003 FIRE: 12 16:03:37 -2937.307482* 0.0003 FIRE: 13 16:03:37 -2937.307482* 0.0003 FIRE: 14 16:03:37 -2937.307482* 0.0003 FIRE: 15 16:03:37 -2937.307482* 0.0002 FIRE: 16 16:03:37 -2937.307482* 0.0002 FIRE: 17 16:03:37 -2937.307482* 0.0002 FIRE: 18 16:03:37 -2937.307482* 0.0001 FIRE: 19 16:03:37 -2937.307482* 0.0001 FIRE: 20 16:03:37 -2937.307482* 0.0001 Optimization terminated successfully. Current function value: 1.574643 Iterations: 179 Function evaluations: 421 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.5746432420833116 Vacancy Formation Energy (unrelaxed): 1.854919581093327 Unrelaxed Cell Volume: 7942.181695954742 Relaxed Cell Volume: 7937.571328806815 Relaxation Volume: 4.610367147927718 Relaxed Cell Vector: [19.947838036642686, -1.5175384120390082e-07, 19.947837764527293, 2.3353009270035793e-07, 2.9596694808605165e-09, 19.94783804629401] Unrelaxed Cell Vector: [19.95170153677464, 0.0, 19.95170153677464, 0.0, 0.0, 19.95170153677464] Relaxed Cell: [[ 1.99478380e+01 0.00000000e+00 0.00000000e+00] [-1.51753841e-07 1.99478378e+01 0.00000000e+00] [ 2.33530093e-07 2.95966948e-09 1.99478380e+01]] Unrelaxed Cell: [[19.95170154 0. 0. ] [ 0. 19.95170154 0. ] [ 0. 0. 19.95170154]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.8549195810924175, 1.8549195810942365, 1.854919581093327] Formation Energy By Size: [1.575007063890098, 1.5746210525530842, 1.5746432420833116] Relaxation Volume By Size: [4.6169725193344675, 4.613868555040426, 4.610367147927718] [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: [1.85491958 1.85491958] Fitting Results: (array([ 1.85491958e+00, -5.39735675e-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: [1.57500706 1.57462105] Fitting Results: (array([1.57409082, 0.11453084]), 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: [4.61697252 4.61386856] Fitting Results: (array([4.60960487, 0.92095644]), 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: [1.85491958 1.85491958] Fitting Results: (array([1.85491958e+00, 5.30332134e-10]), 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: [1.57462105 1.57464324] Fitting Results: (array([ 1.57468098, -0.01294471]), 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: [4.61386856 4.61036715] Fitting Results: (array([4.604412 , 2.04261614]), 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: [1.85491958 1.85491958 1.85491958] Fitting Results: (array([ 1.85491958e+00, -2.29100231e-10]), array([9.52435477e-25]), 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: [1.57500706 1.57462105 1.57464324] Fitting Results: (array([1.57435539, 0.07752928]), array([1.35092268e-08]), 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: [4.61697252 4.61386856 4.61036715] Fitting Results: (array([4.60727692, 1.24653386]), array([1.04592123e-06]), 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: [1.85491958 1.85491958 1.85491958] Fitting Results: (array([ 1.85491958e+00, 6.27120264e-09, -2.77108813e-08]), 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: [1.57500706 1.57462105 1.57464324] Fitting Results: (array([ 1.5752997 , -0.69663131, 3.30025731]), 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: [4.61697252 4.61386856 4.61036715] Fitting Results: (array([ 4.59896786, 8.05838737, -29.03902599]), 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: [1.85491958 1.85491958 1.85491958] Fitting Results: (array([ 1.85491958e+00, 3.14929152e-09, -6.49614106e-08]), 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: [1.57500706 1.57462105 1.57464324] Fitting Results: (array([ 1.57512993, -0.32482394, 7.7366493 ]), 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: [4.61697252 4.61386856 4.61036715] Fitting Results: (array([ 4.60046172, 4.78684732, -68.07492228]), 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: [1.85491958 1.85491958 1.85491958] Fitting Results: (array([ 1.85491958e+00, 2.11890291e-09, -2.10512093e-07]), 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: [1.57500706 1.57462105 1.57464324] Fitting Results: (array([ 1.57501938, -0.20210869, 25.07116495]), 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: [4.61697252 4.61386856 4.61036715] Fitting Results: (array([ 4.60143444, 3.70707358, -220.60165053]), 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: [[1.8549195810967352, 1.8549195810917807], [1.8549195810945145], [1.8549195810865848], [1.8549195810880101], [1.8549195810889394]] Formation Energy Fits By Size: [[1.5740908172000432, 1.57468098175677], [1.5743553865377824], [1.5752997026630144], [1.5751299276069977], [1.5750193788649847]] Relaxation Volume Fits By Size: [[4.609604867823338, 4.604411998822639], [4.6072769172596875], [4.598967861967069], [4.6004617158683825], [4.601434436322243]] [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" 1.8549195810917807 "source-unit" "eV" "source-std-uncert-value" 1.659022200328845e-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" 2.850243076682091 "source-unit" "angstrom" } "host-b" { "source-value" 2.850243076682091 "source-unit" "angstrom" } "host-c" { "source-value" 2.850243076682091 "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" [ "Fe" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.290338869623911 "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" 2.850243076682091 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.850243076682091 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.850243076682091 "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" [ "Fe" ] } } { "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" 1.57468098175677 "source-unit" "eV" "source-std-uncert-value" 0.0006189432892358683 } "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" 2.850243076682091 "source-unit" "angstrom" } "host-b" { "source-value" 2.850243076682091 "source-unit" "angstrom" } "host-c" { "source-value" 2.850243076682091 "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" [ "Fe" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.290338869623911 "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" 2.850243076682091 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.850243076682091 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.850243076682091 "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" [ "Fe" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 4.604411998822639 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0060675804903189455 } "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" 2.850243076682091 "source-unit" "angstrom" } "host-b" { "source-value" 2.850243076682091 "source-unit" "angstrom" } "host-c" { "source-value" 2.850243076682091 "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" [ "Fe" ] } } ]