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: Nb bcc MEAM_LAMMPS_SaLee_2008_NbFe__MO_162036141261_002 [3.3024435490369797] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[16.51221775 0. 0. ] [ 0. 16.51221775 0. ] [ 0. 0. 16.51221775]] Unrelaxed Cell Vector: [16.5122177451849, 0.0, 16.5122177451849, 0.0, 0.0, 16.5122177451849] Unrelaxed Cell Energy: -1867.5000031960378 Energy of Unrelaxed Cell With Vacancy: -1867.5000031960378 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:14:42 -1857.287929* 0.3940 FIRE: 1 18:14:42 -1857.303698* 0.3784 FIRE: 2 18:14:42 -1857.332862* 0.3478 FIRE: 3 18:14:42 -1857.371062* 0.3034 FIRE: 4 18:14:42 -1857.412688* 0.2472 FIRE: 5 18:14:42 -1857.451842* 0.1821 FIRE: 6 18:14:42 -1857.483377* 0.1120 FIRE: 7 18:14:42 -1857.503821* 0.0440 FIRE: 8 18:14:42 -1857.512267* 0.0430 FIRE: 9 18:14:42 -1857.507297* 0.0873 FIRE: 10 18:14:42 -1857.507648* 0.0859 FIRE: 11 18:14:42 -1857.508324* 0.0830 FIRE: 12 18:14:42 -1857.509278* 0.0789 FIRE: 13 18:14:42 -1857.510444* 0.0734 FIRE: 14 18:14:42 -1857.511740* 0.0668 FIRE: 15 18:14:42 -1857.513078* 0.0591 FIRE: 16 18:14:42 -1857.514368* 0.0504 FIRE: 17 18:14:42 -1857.515637* 0.0399 FIRE: 18 18:14:42 -1857.516738* 0.0275 FIRE: 19 18:14:42 -1857.517491* 0.0134 FIRE: 20 18:14:42 -1857.517740* 0.0077 FIRE: 21 18:14:42 -1857.517746* 0.0076 FIRE: 22 18:14:42 -1857.517759* 0.0074 FIRE: 23 18:14:42 -1857.517777* 0.0071 FIRE: 24 18:14:42 -1857.517799* 0.0067 FIRE: 25 18:14:42 -1857.517826* 0.0063 FIRE: 26 18:14:42 -1857.517854* 0.0057 FIRE: 27 18:14:42 -1857.517884* 0.0051 FIRE: 28 18:14:42 -1857.517916* 0.0043 FIRE: 29 18:14:42 -1857.517949* 0.0034 FIRE: 30 18:14:42 -1857.517980* 0.0023 FIRE: 31 18:14:42 -1857.518005* 0.0020 FIRE: 32 18:14:42 -1857.518019* 0.0025 FIRE: 33 18:14:42 -1857.518021* 0.0028 FIRE: 34 18:14:42 -1857.518021* 0.0028 FIRE: 35 18:14:42 -1857.518022* 0.0028 FIRE: 36 18:14:42 -1857.518023* 0.0027 FIRE: 37 18:14:42 -1857.518024* 0.0026 FIRE: 38 18:14:42 -1857.518025* 0.0025 FIRE: 39 18:14:42 -1857.518026* 0.0024 FIRE: 40 18:14:42 -1857.518027* 0.0022 FIRE: 41 18:14:42 -1857.518028* 0.0021 FIRE: 42 18:14:42 -1857.518030* 0.0018 FIRE: 43 18:14:42 -1857.518031* 0.0016 FIRE: 44 18:14:42 -1857.518033* 0.0013 FIRE: 45 18:14:42 -1857.518034* 0.0009 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.498910 Iterations: 370 Function evaluations: 676 Current VFE: 2.4989097065861188 Energy of Supercell: -1867.5000031960378 Unrelaxed Cell Volume: 4502.111234231767 Current Relaxed Cell Volume: 4491.641910361158 Current Relaxation Volume: 10.469323870609514 Current Cell: [[1.64994076e+01 0.00000000e+00 0.00000000e+00] [3.01904731e-05 1.64994090e+01 0.00000000e+00] [4.30232009e-06 2.92205434e-05 1.64994089e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:14:44 -1857.531093* 0.0056 FIRE: 1 18:14:44 -1857.531096* 0.0054 FIRE: 2 18:14:44 -1857.531102* 0.0049 FIRE: 3 18:14:44 -1857.531109* 0.0043 FIRE: 4 18:14:44 -1857.531117* 0.0035 FIRE: 5 18:14:44 -1857.531125* 0.0026 FIRE: 6 18:14:44 -1857.531131* 0.0016 FIRE: 7 18:14:44 -1857.531135* 0.0010 FIRE: 8 18:14:44 -1857.531136* 0.0005 Relaxation Completed. Steps: 8 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.498867 Iterations: 157 Function evaluations: 340 Current VFE: 2.4988668028108805 Energy of Supercell: -1867.5000031960378 Unrelaxed Cell Volume: 4502.111234231767 Current Relaxed Cell Volume: 4491.602270309822 Current Relaxation Volume: 10.508963921944996 Current Cell: [[1.64993601e+01 0.00000000e+00 0.00000000e+00] [3.01028651e-05 1.64993595e+01 0.00000000e+00] [4.37265767e-06 2.96791565e-05 1.64993603e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:14:45 -1857.531136* 0.0005 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.498867 Iterations: 165 Function evaluations: 362 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:14:47 -1857.531136* 0.0005 FIRE: 1 18:14:47 -1857.531136* 0.0004 FIRE: 2 18:14:47 -1857.531137* 0.0004 FIRE: 3 18:14:47 -1857.531137* 0.0003 FIRE: 4 18:14:47 -1857.531137* 0.0003 FIRE: 5 18:14:47 -1857.531137* 0.0002 FIRE: 6 18:14:47 -1857.531137* 0.0001 FIRE: 7 18:14:47 -1857.531137* 0.0002 FIRE: 8 18:14:47 -1857.531137* 0.0002 FIRE: 9 18:14:47 -1857.531137* 0.0002 FIRE: 10 18:14:47 -1857.531137* 0.0001 FIRE: 11 18:14:47 -1857.531137* 0.0001 FIRE: 12 18:14:47 -1857.531137* 0.0001 FIRE: 13 18:14:47 -1857.531138* 0.0001 FIRE: 14 18:14:47 -1857.531138* 0.0001 FIRE: 15 18:14:47 -1857.531138* 0.0001 FIRE: 16 18:14:47 -1857.531138* 0.0001 FIRE: 17 18:14:47 -1857.531138* 0.0001 FIRE: 18 18:14:47 -1857.531138* 0.0001 FIRE: 19 18:14:47 -1857.531138* 0.0001 FIRE: 20 18:14:47 -1857.531138* 0.0000 Optimization terminated successfully. Current function value: 2.498866 Iterations: 213 Function evaluations: 493 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 2.4988656359519155 Vacancy Formation Energy (unrelaxed): 2.742073867410909 Unrelaxed Cell Volume: 4502.111234231767 Relaxed Cell Volume: 4491.602270309822 Relaxation Volume: 10.508963921944996 Relaxed Cell Vector: [16.49936008884071, -1.6888118049488332e-07, 16.499360430780754, 8.484140804613939e-06, -2.638195470092589e-07, 16.499360156294216] Unrelaxed Cell Vector: [16.5122177451849, 0.0, 16.5122177451849, 0.0, 0.0, 16.5122177451849] Relaxed Cell: [[ 1.64993601e+01 0.00000000e+00 0.00000000e+00] [-1.68881180e-07 1.64993604e+01 0.00000000e+00] [ 8.48414080e-06 -2.63819547e-07 1.64993602e+01]] Unrelaxed Cell: [[16.51221775 0. 0. ] [ 0. 16.51221775 0. ] [ 0. 0. 16.51221775]] Supercell Size: 6 Unrelaxed Cell: [[19.81466129 0. 0. ] [ 0. 19.81466129 0. ] [ 0. 0. 19.81466129]] Unrelaxed Cell Vector: [19.814661294221878, 0.0, 19.814661294221878, 0.0, 0.0, 19.814661294221878] Unrelaxed Cell Energy: -3227.0400055228724 Energy of Unrelaxed Cell With Vacancy: -3227.0400055228724 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:14:49 -3216.827932* 0.3940 FIRE: 1 18:14:49 -3216.843701* 0.3784 FIRE: 2 18:14:49 -3216.872867* 0.3478 FIRE: 3 18:14:49 -3216.911080* 0.3034 FIRE: 4 18:14:49 -3216.952743* 0.2472 FIRE: 5 18:14:49 -3216.991993* 0.1822 FIRE: 6 18:14:49 -3217.023739* 0.1122 FIRE: 7 18:14:49 -3217.044618* 0.0450 FIRE: 8 18:14:49 -3217.053998* 0.0445 FIRE: 9 18:14:49 -3217.050701* 0.0866 FIRE: 10 18:14:49 -3217.051092* 0.0852 FIRE: 11 18:14:49 -3217.051848* 0.0823 FIRE: 12 18:14:49 -3217.052915* 0.0780 FIRE: 13 18:14:49 -3217.054219* 0.0724 FIRE: 14 18:14:49 -3217.055670* 0.0657 FIRE: 15 18:14:49 -3217.057169* 0.0578 FIRE: 16 18:14:49 -3217.058614* 0.0489 FIRE: 17 18:14:49 -3217.060037* 0.0382 FIRE: 18 18:14:49 -3217.061270* 0.0256 FIRE: 19 18:14:49 -3217.062110* 0.0112 FIRE: 20 18:14:49 -3217.062373* 0.0079 FIRE: 21 18:14:49 -3217.062380* 0.0078 FIRE: 22 18:14:49 -3217.062393* 0.0076 FIRE: 23 18:14:49 -3217.062411* 0.0073 FIRE: 24 18:14:49 -3217.062435* 0.0069 FIRE: 25 18:14:49 -3217.062462* 0.0064 FIRE: 26 18:14:49 -3217.062492* 0.0058 FIRE: 27 18:14:49 -3217.062523* 0.0052 FIRE: 28 18:14:49 -3217.062557* 0.0044 FIRE: 29 18:14:49 -3217.062593* 0.0035 FIRE: 30 18:14:49 -3217.062626* 0.0024 FIRE: 31 18:14:49 -3217.062654* 0.0016 FIRE: 32 18:14:49 -3217.062672* 0.0011 FIRE: 33 18:14:49 -3217.062677* 0.0018 FIRE: 34 18:14:49 -3217.062677* 0.0018 FIRE: 35 18:14:49 -3217.062677* 0.0017 FIRE: 36 18:14:49 -3217.062678* 0.0017 FIRE: 37 18:14:49 -3217.062679* 0.0016 FIRE: 38 18:14:49 -3217.062680* 0.0015 FIRE: 39 18:14:49 -3217.062681* 0.0014 FIRE: 40 18:14:49 -3217.062683* 0.0013 FIRE: 41 18:14:49 -3217.062684* 0.0012 FIRE: 42 18:14:49 -3217.062686* 0.0010 FIRE: 43 18:14:49 -3217.062688* 0.0008 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.499727 Iterations: 283 Function evaluations: 548 Current VFE: 2.499727185561369 Energy of Supercell: -3227.0400055228724 Unrelaxed Cell Volume: 7779.6482127525005 Current Relaxed Cell Volume: 7769.169837731629 Current Relaxation Volume: 10.478375020871681 Current Cell: [[1.98057610e+01 0.00000000e+00 0.00000000e+00] [8.09107911e-05 1.98057616e+01 0.00000000e+00] [6.56106515e-07 3.10024161e-05 1.98057610e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:14:52 -3217.070278* 0.0029 FIRE: 1 18:14:52 -3217.070280* 0.0028 FIRE: 2 18:14:52 -3217.070283* 0.0027 FIRE: 3 18:14:52 -3217.070286* 0.0024 FIRE: 4 18:14:52 -3217.070290* 0.0020 FIRE: 5 18:14:52 -3217.070294* 0.0016 FIRE: 6 18:14:52 -3217.070298* 0.0011 FIRE: 7 18:14:52 -3217.070301* 0.0007 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.499705 Iterations: 231 Function evaluations: 462 Current VFE: 2.499704680348259 Energy of Supercell: -3227.0400055228724 Unrelaxed Cell Volume: 7779.6482127525005 Current Relaxed Cell Volume: 7769.151043355446 Current Relaxation Volume: 10.497169397054677 Current Cell: [[ 1.98057449e+01 0.00000000e+00 0.00000000e+00] [-2.17459586e-06 1.98057458e+01 0.00000000e+00] [ 1.24006910e-06 2.52166964e-05 1.98057450e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:14:54 -3217.070301* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.499705 Iterations: 180 Function evaluations: 383 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:14:56 -3217.070301* 0.0007 FIRE: 1 18:14:56 -3217.070301* 0.0007 FIRE: 2 18:14:56 -3217.070301* 0.0006 FIRE: 3 18:14:56 -3217.070302* 0.0006 FIRE: 4 18:14:56 -3217.070302* 0.0005 FIRE: 5 18:14:56 -3217.070303* 0.0004 FIRE: 6 18:14:56 -3217.070303* 0.0004 FIRE: 7 18:14:56 -3217.070303* 0.0003 FIRE: 8 18:14:56 -3217.070304* 0.0002 FIRE: 9 18:14:56 -3217.070304* 0.0000 FIRE: 10 18:14:56 -3217.070304* 0.0001 FIRE: 11 18:14:56 -3217.070304* 0.0001 FIRE: 12 18:14:56 -3217.070304* 0.0001 FIRE: 13 18:14:56 -3217.070304* 0.0001 FIRE: 14 18:14:56 -3217.070304* 0.0001 FIRE: 15 18:14:56 -3217.070304* 0.0001 FIRE: 16 18:14:56 -3217.070304* 0.0001 FIRE: 17 18:14:56 -3217.070304* 0.0001 FIRE: 18 18:14:56 -3217.070304* 0.0001 FIRE: 19 18:14:56 -3217.070304* 0.0001 FIRE: 20 18:14:56 -3217.070304* 0.0000 Optimization terminated successfully. Current function value: 2.499702 Iterations: 237 Function evaluations: 522 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 2.4997015210419704 Vacancy Formation Energy (unrelaxed): 2.7420738674063614 Unrelaxed Cell Volume: 7779.6482127525005 Relaxed Cell Volume: 7769.151043355446 Relaxation Volume: 10.497169397054677 Relaxed Cell Vector: [19.80573884588587, -3.0697021883802885e-06, 19.805738910594485, 1.8130642860401048e-06, 7.229785388627594e-07, 19.80573881326291] Unrelaxed Cell Vector: [19.814661294221878, 0.0, 19.814661294221878, 0.0, 0.0, 19.814661294221878] Relaxed Cell: [[ 1.98057388e+01 0.00000000e+00 0.00000000e+00] [-3.06970219e-06 1.98057389e+01 0.00000000e+00] [ 1.81306429e-06 7.22978539e-07 1.98057388e+01]] Unrelaxed Cell: [[19.81466129 0. 0. ] [ 0. 19.81466129 0. ] [ 0. 0. 19.81466129]] Supercell Size: 7 Unrelaxed Cell: [[23.11710484 0. 0. ] [ 0. 23.11710484 0. ] [ 0. 0. 23.11710484]] Unrelaxed Cell Vector: [23.117104843258858, 0.0, 23.117104843258858, 0.0, 0.0, 23.117104843258858] Unrelaxed Cell Energy: -5124.4200087702375 Energy of Unrelaxed Cell With Vacancy: -5124.4200087702375 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:14:59 -5114.207935* 0.3940 FIRE: 1 18:14:59 -5114.223704* 0.3784 FIRE: 2 18:14:59 -5114.252871* 0.3478 FIRE: 3 18:14:59 -5114.291086* 0.3034 FIRE: 4 18:14:59 -5114.332755* 0.2472 FIRE: 5 18:14:59 -5114.372016* 0.1822 FIRE: 6 18:14:59 -5114.403793* 0.1122 FIRE: 7 18:14:59 -5114.424741* 0.0451 FIRE: 8 18:14:59 -5114.434313* 0.0447 FIRE: 9 18:14:59 -5114.431487* 0.0866 FIRE: 10 18:14:59 -5114.431904* 0.0852 FIRE: 11 18:14:59 -5114.432710* 0.0823 FIRE: 12 18:14:59 -5114.433852* 0.0780 FIRE: 13 18:14:59 -5114.435253* 0.0724 FIRE: 14 18:14:59 -5114.436821* 0.0655 FIRE: 15 18:14:59 -5114.438454* 0.0576 FIRE: 16 18:14:59 -5114.440048* 0.0487 FIRE: 17 18:14:59 -5114.441645* 0.0380 FIRE: 18 18:14:59 -5114.443079* 0.0254 FIRE: 19 18:15:00 -5114.444137* 0.0110 FIRE: 20 18:15:00 -5114.444618* 0.0079 FIRE: 21 18:15:00 -5114.444462* 0.0185 FIRE: 22 18:15:00 -5114.444478* 0.0182 FIRE: 23 18:15:00 -5114.444511* 0.0178 FIRE: 24 18:15:00 -5114.444558* 0.0171 FIRE: 25 18:15:00 -5114.444616* 0.0162 FIRE: 26 18:15:00 -5114.444683* 0.0152 FIRE: 27 18:15:00 -5114.444755* 0.0139 FIRE: 28 18:15:00 -5114.444829* 0.0125 FIRE: 29 18:15:00 -5114.444907* 0.0108 FIRE: 30 18:15:00 -5114.444985* 0.0087 FIRE: 31 18:15:00 -5114.445054* 0.0062 FIRE: 32 18:15:00 -5114.445106* 0.0035 FIRE: 33 18:15:00 -5114.445132* 0.0021 FIRE: 34 18:15:00 -5114.445132* 0.0030 FIRE: 35 18:15:00 -5114.445133* 0.0030 FIRE: 36 18:15:00 -5114.445135* 0.0029 FIRE: 37 18:15:00 -5114.445138* 0.0028 FIRE: 38 18:15:00 -5114.445142* 0.0027 FIRE: 39 18:15:00 -5114.445146* 0.0025 FIRE: 40 18:15:00 -5114.445151* 0.0024 FIRE: 41 18:15:00 -5114.445156* 0.0021 FIRE: 42 18:15:00 -5114.445162* 0.0019 FIRE: 43 18:15:00 -5114.445168* 0.0016 FIRE: 44 18:15:00 -5114.445174* 0.0012 FIRE: 45 18:15:00 -5114.445180* 0.0008 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.500040 Iterations: 179 Function evaluations: 390 Current VFE: 2.5000402548994316 Energy of Supercell: -5124.4200087702375 Unrelaxed Cell Volume: 12353.79322673196 Current Relaxed Cell Volume: 12343.312469168342 Current Relaxation Volume: 10.480757563616862 Current Cell: [[ 2.31105657e+01 0.00000000e+00 0.00000000e+00] [ 2.04439895e-05 2.31105661e+01 0.00000000e+00] [-2.34064443e-05 1.20551973e-04 2.31105650e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:15:03 -5114.449969* 0.0023 FIRE: 1 18:15:03 -5114.449970* 0.0022 FIRE: 2 18:15:03 -5114.449972* 0.0021 FIRE: 3 18:15:03 -5114.449976* 0.0019 FIRE: 4 18:15:03 -5114.449980* 0.0016 FIRE: 5 18:15:03 -5114.449984* 0.0013 FIRE: 6 18:15:03 -5114.449989* 0.0010 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.500020 Iterations: 192 Function evaluations: 400 Current VFE: 2.500019968731067 Energy of Supercell: -5124.4200087702375 Unrelaxed Cell Volume: 12353.79322673196 Current Relaxed Cell Volume: 12343.300911198636 Current Relaxation Volume: 10.492315533323563 Current Cell: [[ 2.31105583e+01 0.00000000e+00 0.00000000e+00] [ 2.27411081e-05 2.31105585e+01 0.00000000e+00] [-3.33665938e-05 4.27789098e-06 2.31105583e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:15:07 -5114.449989* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.500020 Iterations: 196 Function evaluations: 407 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:15:10 -5114.449989* 0.0010 FIRE: 1 18:15:10 -5114.449989* 0.0010 FIRE: 2 18:15:10 -5114.449990* 0.0009 FIRE: 3 18:15:10 -5114.449991* 0.0008 FIRE: 4 18:15:10 -5114.449993* 0.0007 FIRE: 5 18:15:10 -5114.449994* 0.0006 FIRE: 6 18:15:10 -5114.449996* 0.0005 FIRE: 7 18:15:10 -5114.449997* 0.0003 FIRE: 8 18:15:10 -5114.449998* 0.0002 FIRE: 9 18:15:10 -5114.450000* 0.0002 FIRE: 10 18:15:10 -5114.450000* 0.0002 FIRE: 11 18:15:10 -5114.450000* 0.0002 FIRE: 12 18:15:10 -5114.450000* 0.0002 FIRE: 13 18:15:10 -5114.450000* 0.0002 FIRE: 14 18:15:10 -5114.450000* 0.0002 FIRE: 15 18:15:10 -5114.450000* 0.0002 FIRE: 16 18:15:10 -5114.450000* 0.0002 FIRE: 17 18:15:10 -5114.450000* 0.0002 FIRE: 18 18:15:10 -5114.450000* 0.0001 FIRE: 19 18:15:10 -5114.450000* 0.0001 FIRE: 20 18:15:10 -5114.450000* 0.0001 Optimization terminated successfully. Current function value: 2.500009 Iterations: 175 Function evaluations: 428 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 2.5000085505143943 Vacancy Formation Energy (unrelaxed): 2.742073867410909 Unrelaxed Cell Volume: 12353.79322673196 Relaxed Cell Volume: 12343.300911198636 Relaxation Volume: 10.492315533323563 Relaxed Cell Vector: [23.1105501909232, 2.3131901964054368e-05, 23.110550303776805, -3.2536423042794644e-05, 4.402623932665922e-06, 23.11055138428209] Unrelaxed Cell Vector: [23.117104843258858, 0.0, 23.117104843258858, 0.0, 0.0, 23.117104843258858] Relaxed Cell: [[ 2.31105502e+01 0.00000000e+00 0.00000000e+00] [ 2.31319020e-05 2.31105503e+01 0.00000000e+00] [-3.25364230e-05 4.40262393e-06 2.31105514e+01]] Unrelaxed Cell: [[23.11710484 0. 0. ] [ 0. 23.11710484 0. ] [ 0. 0. 23.11710484]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [2.742073867410909, 2.7420738674063614, 2.742073867410909] Formation Energy By Size: [2.4988656359519155, 2.4997015210419704, 2.5000085505143943] Relaxation Volume By Size: [10.508963921944996, 10.497169397054677, 10.492315533323563] [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: [2.74207387 2.74207387] Fitting Results: (array([2.74207387e+00, 1.34910626e-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: [2.49886564 2.49970152] Fitting Results: (array([ 2.50084971, -0.24800986]), 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: [10.50896392 10.4971694 ] Fitting Results: (array([10.48096813, 3.49947442]), 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: [2.74207387 2.74207387] Fitting Results: (array([ 2.74207387e+00, -2.65257661e-09]), 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: [2.49970152 2.50000855] Fitting Results: (array([ 2.50053074, -0.17911181]), 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: [10.4971694 10.49231553] Fitting Results: (array([10.48406014, 2.83159887]), 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: [2.74207387 2.74207387 2.74207387] Fitting Results: (array([2.74207387e+00, 1.87576445e-10]), array([1.33153691e-23]), 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: [2.49886564 2.49970152 2.50000855] Fitting Results: (array([ 2.50070672, -0.22801124]), array([3.9463051e-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: [10.50896392 10.4971694 10.49231553] Fitting Results: (array([10.48235427, 3.30561419]), array([3.70823999e-07]), 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: [2.74207387 2.74207387 2.74207387] Fitting Results: (array([ 2.74207387e+00, -2.41172439e-08, 1.03611786e-07]), 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: [2.49886564 2.49970152 2.50000855] Fitting Results: (array([ 2.50019634, 0.19040751, -1.78372494]), 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: [10.50896392 10.4971694 10.49231553] Fitting Results: (array([10.48730177, -0.75040244, 17.29085516]), 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: [2.74207387 2.74207387 2.74207387] Fitting Results: (array([ 2.74207387e+00, -1.24443280e-08, 2.42892592e-07]), 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: [2.49886564 2.49970152 2.50000855] Fitting Results: (array([ 2.5002881 , -0.01054715, -4.1815086 ]), 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: [10.50896392 10.4971694 10.49231553] Fitting Results: (array([10.48641228, 1.19758732, 40.53419773]), 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: [2.74207387 2.74207387 2.74207387] Fitting Results: (array([ 2.74207387e+00, -8.59167515e-09, 7.87110803e-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: [2.49886564 2.49970152 2.50000855] Fitting Results: (array([ 2.50034785, -0.07687235, -13.55047744]), 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: [10.50896392 10.4971694 10.49231553] Fitting Results: (array([ 10.48583309, 1.8405225 , 131.35396444]), 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: [[2.742073867400116, 2.7420738674186422], [2.742073867408422], [2.742073867438068], [2.7420738674327376], [2.742073867429268]] Formation Energy Fits By Size: [[2.500849714846992, 2.5005307423730048], [2.5007067202614346], [2.5001963357470514], [2.500288095865516], [2.500347845312234]] Relaxation Volume Fits By Size: [[10.480968126600944, 10.484060143040724], [10.482354270062839], [10.487301773179206], [10.486412280141566], [10.485833088247025]] [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" 2.7420738674186422 "source-unit" "eV" "source-std-uncert-value" 1.1418216672626084e-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" 3.3024435490369797 "source-unit" "angstrom" } "host-b" { "source-value" 3.3024435490369797 "source-unit" "angstrom" } "host-c" { "source-value" 3.3024435490369797 "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" [ "Nb" ] } "reservoir-cohesive-potential-energy" { "source-value" 7.470000012784161 "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" 3.3024435490369797 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.3024435490369797 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.3024435490369797 "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" [ "Nb" ] } } { "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" 2.5005307423730048 "source-unit" "eV" "source-std-uncert-value" 0.0003346015050078619 } "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" 3.3024435490369797 "source-unit" "angstrom" } "host-b" { "source-value" 3.3024435490369797 "source-unit" "angstrom" } "host-c" { "source-value" 3.3024435490369797 "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" [ "Nb" ] } "reservoir-cohesive-potential-energy" { "source-value" 7.470000012784161 "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" 3.3024435490369797 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.3024435490369797 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.3024435490369797 "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" [ "Nb" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 10.484060143040724 "source-unit" "angstrom^3" "source-std-uncert-value" 0.012852225838896576 } "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" 3.3024435490369797 "source-unit" "angstrom" } "host-b" { "source-value" 3.3024435490369797 "source-unit" "angstrom" } "host-c" { "source-value" 3.3024435490369797 "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" [ "Nb" ] } } ]