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: Al fcc EAM_Dynamo_PunYamakovMishin_2013_AlCo__MO_678952612413_000 [4.05000014603138] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.20000058 0. 0. ] [ 0. 16.20000058 0. ] [ 0. 0. 16.20000058]] Unrelaxed Cell Vector: [16.20000058412552, 0.0, 16.20000058412552, 0.0, 0.0, 16.20000058412552] Unrelaxed Cell Energy: -860.159997051869 Energy of Unrelaxed Cell With Vacancy: -860.159997051869 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:37 -856.030814* 0.2419 FIRE: 1 16:41:37 -856.038338* 0.2299 FIRE: 2 16:41:37 -856.051878* 0.2064 FIRE: 3 16:41:37 -856.068758* 0.1727 FIRE: 4 16:41:37 -856.085744* 0.1306 FIRE: 5 16:41:37 -856.099808* 0.0824 FIRE: 6 16:41:37 -856.108911* 0.0504 FIRE: 7 16:41:37 -856.112775* 0.0465 FIRE: 8 16:41:37 -856.112799* 0.0556 FIRE: 9 16:41:37 -856.113093* 0.0543 FIRE: 10 16:41:37 -856.113657* 0.0518 FIRE: 11 16:41:37 -856.114449* 0.0481 FIRE: 12 16:41:37 -856.115407* 0.0433 FIRE: 13 16:41:37 -856.116461* 0.0376 FIRE: 14 16:41:37 -856.117531* 0.0309 FIRE: 15 16:41:37 -856.118541* 0.0236 FIRE: 16 16:41:37 -856.119508* 0.0162 FIRE: 17 16:41:37 -856.120313* 0.0111 FIRE: 18 16:41:37 -856.120835* 0.0080 FIRE: 19 16:41:37 -856.121020* 0.0162 FIRE: 20 16:41:37 -856.121032* 0.0160 FIRE: 21 16:41:37 -856.121056* 0.0157 FIRE: 22 16:41:37 -856.121092* 0.0153 FIRE: 23 16:41:37 -856.121137* 0.0147 FIRE: 24 16:41:37 -856.121192* 0.0140 FIRE: 25 16:41:37 -856.121253* 0.0132 FIRE: 26 16:41:37 -856.121319* 0.0123 FIRE: 27 16:41:37 -856.121397* 0.0111 FIRE: 28 16:41:37 -856.121484* 0.0097 FIRE: 29 16:41:37 -856.121579* 0.0081 FIRE: 30 16:41:37 -856.121679* 0.0063 FIRE: 31 16:41:37 -856.121780* 0.0044 FIRE: 32 16:41:37 -856.121879* 0.0049 FIRE: 33 16:41:37 -856.121974* 0.0052 FIRE: 34 16:41:37 -856.122066* 0.0054 FIRE: 35 16:41:37 -856.122157* 0.0053 FIRE: 36 16:41:37 -856.122246* 0.0044 FIRE: 37 16:41:37 -856.122321* 0.0032 FIRE: 38 16:41:37 -856.122358* 0.0018 FIRE: 39 16:41:37 -856.122329* 0.0024 FIRE: 40 16:41:37 -856.122330* 0.0023 FIRE: 41 16:41:37 -856.122332* 0.0022 FIRE: 42 16:41:37 -856.122335* 0.0021 FIRE: 43 16:41:37 -856.122339* 0.0019 FIRE: 44 16:41:37 -856.122343* 0.0017 FIRE: 45 16:41:37 -856.122347* 0.0014 FIRE: 46 16:41:37 -856.122350* 0.0011 FIRE: 47 16:41:37 -856.122353* 0.0008 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.673757 Iterations: 283 Function evaluations: 540 Current VFE: 0.6737573554931942 Energy of Supercell: -860.159997051869 Unrelaxed Cell Volume: 4251.528459893721 Current Relaxed Cell Volume: 4243.319266414774 Current Relaxation Volume: 8.209193478947782 Current Cell: [[1.61895668e+01 0.00000000e+00 0.00000000e+00] [5.23350289e-05 1.61895670e+01 0.00000000e+00] [9.78028305e-06 4.74490305e-05 1.61895675e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:39 -856.126240* 0.0013 FIRE: 1 16:41:39 -856.126240* 0.0012 FIRE: 2 16:41:39 -856.126242* 0.0011 FIRE: 3 16:41:39 -856.126243* 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.673754 Iterations: 196 Function evaluations: 408 Current VFE: 0.6737535725205817 Energy of Supercell: -860.159997051869 Unrelaxed Cell Volume: 4251.528459893721 Current Relaxed Cell Volume: 4243.316924311521 Current Relaxation Volume: 8.211535582200668 Current Cell: [[1.61895644e+01 0.00000000e+00 0.00000000e+00] [1.43009393e-06 1.61895635e+01 0.00000000e+00] [1.83477094e-05 2.79851553e-06 1.61895645e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:41 -856.126243* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.673754 Iterations: 162 Function evaluations: 349 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:42 -856.126243* 0.0009 FIRE: 1 16:41:42 -856.126244* 0.0009 FIRE: 2 16:41:42 -856.126245* 0.0008 FIRE: 3 16:41:42 -856.126246* 0.0007 FIRE: 4 16:41:42 -856.126247* 0.0006 FIRE: 5 16:41:42 -856.126248* 0.0005 FIRE: 6 16:41:42 -856.126249* 0.0004 FIRE: 7 16:41:42 -856.126250* 0.0003 FIRE: 8 16:41:42 -856.126251* 0.0005 FIRE: 9 16:41:42 -856.126252* 0.0005 FIRE: 10 16:41:42 -856.126252* 0.0005 FIRE: 11 16:41:42 -856.126252* 0.0003 FIRE: 12 16:41:42 -856.126252* 0.0003 FIRE: 13 16:41:42 -856.126252* 0.0003 FIRE: 14 16:41:42 -856.126252* 0.0003 FIRE: 15 16:41:42 -856.126252* 0.0002 FIRE: 16 16:41:42 -856.126252* 0.0002 FIRE: 17 16:41:42 -856.126252* 0.0002 FIRE: 18 16:41:42 -856.126252* 0.0001 FIRE: 19 16:41:42 -856.126252* 0.0001 FIRE: 20 16:41:42 -856.126253* 0.0000 Optimization terminated successfully. Current function value: 0.673745 Iterations: 241 Function evaluations: 518 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.6737445600210776 Vacancy Formation Energy (unrelaxed): 0.7691825860763402 Unrelaxed Cell Volume: 4251.528459893721 Relaxed Cell Volume: 4243.316924311521 Relaxation Volume: 8.211535582200668 Relaxed Cell Vector: [16.189562169837952, 1.9509370946487784e-06, 16.189562058813497, 1.9992168347549496e-07, 3.664243771647895e-06, 16.189561958880525] Unrelaxed Cell Vector: [16.20000058412552, 0.0, 16.20000058412552, 0.0, 0.0, 16.20000058412552] Relaxed Cell: [[1.61895622e+01 0.00000000e+00 0.00000000e+00] [1.95093709e-06 1.61895621e+01 0.00000000e+00] [1.99921683e-07 3.66424377e-06 1.61895620e+01]] Unrelaxed Cell: [[16.20000058 0. 0. ] [ 0. 16.20000058 0. ] [ 0. 0. 16.20000058]] Supercell Size: 5 Unrelaxed Cell: [[20.25000073 0. 0. ] [ 0. 20.25000073 0. ] [ 0. 0. 20.25000073]] Unrelaxed Cell Vector: [20.2500007301569, 0.0, 20.2500007301569, 0.0, 0.0, 20.2500007301569] Unrelaxed Cell Energy: -1679.9999942424708 Energy of Unrelaxed Cell With Vacancy: -1679.9999942424708 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:44 -1675.870812* 0.2419 FIRE: 1 16:41:44 -1675.878336* 0.2299 FIRE: 2 16:41:44 -1675.891876* 0.2064 FIRE: 3 16:41:44 -1675.908757* 0.1727 FIRE: 4 16:41:44 -1675.925747* 0.1306 FIRE: 5 16:41:44 -1675.939819* 0.0824 FIRE: 6 16:41:44 -1675.948939* 0.0505 FIRE: 7 16:41:44 -1675.952837* 0.0466 FIRE: 8 16:41:44 -1675.952926* 0.0555 FIRE: 9 16:41:44 -1675.953223* 0.0543 FIRE: 10 16:41:44 -1675.953794* 0.0518 FIRE: 11 16:41:44 -1675.954596* 0.0481 FIRE: 12 16:41:44 -1675.955569* 0.0433 FIRE: 13 16:41:44 -1675.956641* 0.0375 FIRE: 14 16:41:44 -1675.957732* 0.0308 FIRE: 15 16:41:44 -1675.958769* 0.0235 FIRE: 16 16:41:44 -1675.959769* 0.0164 FIRE: 17 16:41:44 -1675.960620* 0.0114 FIRE: 18 16:41:44 -1675.961205* 0.0085 FIRE: 19 16:41:44 -1675.961472* 0.0162 FIRE: 20 16:41:44 -1675.961501* 0.0248 FIRE: 21 16:41:44 -1675.961527* 0.0245 FIRE: 22 16:41:44 -1675.961580* 0.0239 FIRE: 23 16:41:44 -1675.961655* 0.0231 FIRE: 24 16:41:44 -1675.961750* 0.0219 FIRE: 25 16:41:44 -1675.961860* 0.0205 FIRE: 26 16:41:44 -1675.961981* 0.0189 FIRE: 27 16:41:44 -1675.962107* 0.0170 FIRE: 28 16:41:44 -1675.962246* 0.0148 FIRE: 29 16:41:44 -1675.962392* 0.0121 FIRE: 30 16:41:44 -1675.962537* 0.0090 FIRE: 31 16:41:44 -1675.962669* 0.0055 FIRE: 32 16:41:44 -1675.962782* 0.0049 FIRE: 33 16:41:44 -1675.962875* 0.0060 FIRE: 34 16:41:44 -1675.962958* 0.0070 FIRE: 35 16:41:44 -1675.963049* 0.0074 FIRE: 36 16:41:44 -1675.963166* 0.0082 FIRE: 37 16:41:44 -1675.963307* 0.0078 FIRE: 38 16:41:45 -1675.963446* 0.0057 FIRE: 39 16:41:45 -1675.963530* 0.0022 FIRE: 40 16:41:45 -1675.963517* 0.0035 FIRE: 41 16:41:45 -1675.963521* 0.0034 FIRE: 42 16:41:45 -1675.963528* 0.0031 FIRE: 43 16:41:45 -1675.963537* 0.0028 FIRE: 44 16:41:45 -1675.963546* 0.0023 FIRE: 45 16:41:45 -1675.963555* 0.0018 FIRE: 46 16:41:45 -1675.963562* 0.0013 FIRE: 47 16:41:45 -1675.963567* 0.0008 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.674437 Iterations: 256 Function evaluations: 503 Current VFE: 0.6744368230783948 Energy of Supercell: -1679.9999942424708 Unrelaxed Cell Volume: 8303.766523229931 Current Relaxed Cell Volume: 8295.565701268451 Current Relaxation Volume: 8.20082196147996 Current Cell: [[ 2.02433316e+01 0.00000000e+00 0.00000000e+00] [ 1.29197596e-04 2.02433329e+01 0.00000000e+00] [-1.93266601e-05 -2.52310036e-05 2.02433322e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:48 -1675.965557* 0.0010 FIRE: 1 16:41:48 -1675.965558* 0.0010 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.674436 Iterations: 283 Function evaluations: 529 Current VFE: 0.6744362190029278 Energy of Supercell: -1679.9999942424708 Unrelaxed Cell Volume: 8303.766523229931 Current Relaxed Cell Volume: 8295.566200455954 Current Relaxation Volume: 8.20032277397695 Current Cell: [[ 2.02433330e+01 0.00000000e+00 0.00000000e+00] [-1.51135644e-06 2.02433325e+01 0.00000000e+00] [ 3.52166365e-07 -9.38981060e-07 2.02433324e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:52 -1675.965558* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.674436 Iterations: 134 Function evaluations: 304 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:54 -1675.965558* 0.0010 FIRE: 1 16:41:54 -1675.965559* 0.0009 FIRE: 2 16:41:54 -1675.965560* 0.0009 FIRE: 3 16:41:54 -1675.965561* 0.0008 FIRE: 4 16:41:54 -1675.965563* 0.0007 FIRE: 5 16:41:54 -1675.965564* 0.0005 FIRE: 6 16:41:54 -1675.965566* 0.0004 FIRE: 7 16:41:54 -1675.965567* 0.0004 FIRE: 8 16:41:54 -1675.965568* 0.0004 FIRE: 9 16:41:54 -1675.965569* 0.0004 FIRE: 10 16:41:54 -1675.965569* 0.0003 FIRE: 11 16:41:54 -1675.965569* 0.0003 FIRE: 12 16:41:54 -1675.965570* 0.0002 FIRE: 13 16:41:54 -1675.965570* 0.0002 FIRE: 14 16:41:54 -1675.965570* 0.0002 FIRE: 15 16:41:54 -1675.965570* 0.0002 FIRE: 16 16:41:54 -1675.965570* 0.0001 FIRE: 17 16:41:54 -1675.965570* 0.0001 FIRE: 18 16:41:54 -1675.965570* 0.0001 FIRE: 19 16:41:54 -1675.965570* 0.0000 FIRE: 20 16:41:54 -1675.965570* 0.0000 Optimization terminated successfully. Current function value: 0.674425 Iterations: 172 Function evaluations: 411 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.6744246184493932 Vacancy Formation Energy (unrelaxed): 0.7691825860842982 Unrelaxed Cell Volume: 8303.766523229931 Relaxed Cell Volume: 8295.566200455954 Relaxation Volume: 8.20032277397695 Relaxed Cell Vector: [20.243333116154602, -1.5589076896971783e-06, 20.24333343996267, 3.467956167938798e-07, -9.678119114373498e-07, 20.243332845372514] Unrelaxed Cell Vector: [20.2500007301569, 0.0, 20.2500007301569, 0.0, 0.0, 20.2500007301569] Relaxed Cell: [[ 2.02433331e+01 0.00000000e+00 0.00000000e+00] [-1.55890769e-06 2.02433334e+01 0.00000000e+00] [ 3.46795617e-07 -9.67811911e-07 2.02433328e+01]] Unrelaxed Cell: [[20.25000073 0. 0. ] [ 0. 20.25000073 0. ] [ 0. 0. 20.25000073]] Supercell Size: 6 Unrelaxed Cell: [[24.30000088 0. 0. ] [ 0. 24.30000088 0. ] [ 0. 0. 24.30000088]] Unrelaxed Cell Vector: [24.300000876188278, 0.0, 24.300000876188278, 0.0, 0.0, 24.300000876188278] Unrelaxed Cell Energy: -2903.0399900527314 Energy of Unrelaxed Cell With Vacancy: -2903.0399900527314 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:57 -2898.910807* 0.2419 FIRE: 1 16:41:57 -2898.918331* 0.2299 FIRE: 2 16:41:57 -2898.931872* 0.2064 FIRE: 3 16:41:57 -2898.948752* 0.1727 FIRE: 4 16:41:57 -2898.965743* 0.1306 FIRE: 5 16:41:57 -2898.979815* 0.0824 FIRE: 6 16:41:57 -2898.988936* 0.0505 FIRE: 7 16:41:57 -2898.992836* 0.0466 FIRE: 8 16:41:57 -2898.992929* 0.0555 FIRE: 9 16:41:57 -2898.993226* 0.0543 FIRE: 10 16:41:57 -2898.993798* 0.0518 FIRE: 11 16:41:57 -2898.994602* 0.0481 FIRE: 12 16:41:57 -2898.995576* 0.0433 FIRE: 13 16:41:57 -2898.996649* 0.0375 FIRE: 14 16:41:57 -2898.997744* 0.0308 FIRE: 15 16:41:57 -2898.998784* 0.0235 FIRE: 16 16:41:57 -2898.999790* 0.0164 FIRE: 17 16:41:57 -2899.000647* 0.0114 FIRE: 18 16:41:57 -2899.001243* 0.0085 FIRE: 19 16:41:57 -2899.001528* 0.0162 FIRE: 20 16:41:57 -2899.001581* 0.0248 FIRE: 21 16:41:57 -2899.001608* 0.0245 FIRE: 22 16:41:57 -2899.001662* 0.0239 FIRE: 23 16:41:57 -2899.001739* 0.0231 FIRE: 24 16:41:57 -2899.001837* 0.0219 FIRE: 25 16:41:57 -2899.001951* 0.0205 FIRE: 26 16:41:57 -2899.002076* 0.0189 FIRE: 27 16:41:57 -2899.002206* 0.0171 FIRE: 28 16:41:57 -2899.002352* 0.0148 FIRE: 29 16:41:57 -2899.002506* 0.0122 FIRE: 30 16:41:57 -2899.002662* 0.0091 FIRE: 31 16:41:57 -2899.002808* 0.0056 FIRE: 32 16:41:57 -2899.002938* 0.0049 FIRE: 33 16:41:57 -2899.003052* 0.0061 FIRE: 34 16:41:57 -2899.003161* 0.0071 FIRE: 35 16:41:57 -2899.003284* 0.0075 FIRE: 36 16:41:57 -2899.003437* 0.0080 FIRE: 37 16:41:57 -2899.003620* 0.0076 FIRE: 38 16:41:57 -2899.003805* 0.0055 FIRE: 39 16:41:57 -2899.003938* 0.0019 FIRE: 40 16:41:57 -2899.003974* 0.0034 FIRE: 41 16:41:57 -2899.003979* 0.0032 FIRE: 42 16:41:57 -2899.003987* 0.0030 FIRE: 43 16:41:57 -2899.003997* 0.0026 FIRE: 44 16:41:57 -2899.004009* 0.0021 FIRE: 45 16:41:57 -2899.004021* 0.0016 FIRE: 46 16:41:57 -2899.004031* 0.0011 FIRE: 47 16:41:57 -2899.004039* 0.0006 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.674800 Iterations: 270 Function evaluations: 523 Current VFE: 0.67479973286936 Energy of Supercell: -2903.0399900527314 Unrelaxed Cell Volume: 14348.908552141307 Current Relaxed Cell Volume: 14340.716338162852 Current Relaxation Volume: 8.192213978454674 Current Cell: [[2.42953751e+01 0.00000000e+00 0.00000000e+00] [3.66303512e-05 2.42953755e+01 0.00000000e+00] [5.19987195e-05 3.15902985e-05 2.42953758e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:42:03 -2899.005190* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.674800 Iterations: 228 Function evaluations: 453 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:42:07 -2899.005190* 0.0007 FIRE: 1 16:42:07 -2899.005192* 0.0007 FIRE: 2 16:42:07 -2899.005194* 0.0006 FIRE: 3 16:42:07 -2899.005198* 0.0006 FIRE: 4 16:42:07 -2899.005202* 0.0005 FIRE: 5 16:42:07 -2899.005207* 0.0005 FIRE: 6 16:42:07 -2899.005213* 0.0005 FIRE: 7 16:42:07 -2899.005219* 0.0004 FIRE: 8 16:42:07 -2899.005225* 0.0004 FIRE: 9 16:42:07 -2899.005231* 0.0004 FIRE: 10 16:42:07 -2899.005238* 0.0003 FIRE: 11 16:42:07 -2899.005243* 0.0003 FIRE: 12 16:42:07 -2899.005247* 0.0003 FIRE: 13 16:42:07 -2899.005249* 0.0003 FIRE: 14 16:42:07 -2899.005249* 0.0004 FIRE: 15 16:42:07 -2899.005249* 0.0003 FIRE: 16 16:42:07 -2899.005249* 0.0003 FIRE: 17 16:42:07 -2899.005250* 0.0003 FIRE: 18 16:42:07 -2899.005250* 0.0002 FIRE: 19 16:42:07 -2899.005250* 0.0002 FIRE: 20 16:42:07 -2899.005250* 0.0002 Optimization terminated successfully. Current function value: 0.674740 Iterations: 315 Function evaluations: 625 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.674739564736683 Vacancy Formation Energy (unrelaxed): 0.7691825860802055 Unrelaxed Cell Volume: 14348.908552141307 Relaxed Cell Volume: 14340.716338162852 Relaxation Volume: 8.192213978454674 Relaxed Cell Vector: [24.29537499684144, -8.963380827761366e-07, 24.2953766298807, 1.2798376707003494e-06, 8.163956955925718e-07, 24.29537431719293] Unrelaxed Cell Vector: [24.300000876188278, 0.0, 24.300000876188278, 0.0, 0.0, 24.300000876188278] Relaxed Cell: [[ 2.42953750e+01 0.00000000e+00 0.00000000e+00] [-8.96338083e-07 2.42953766e+01 0.00000000e+00] [ 1.27983767e-06 8.16395696e-07 2.42953743e+01]] Unrelaxed Cell: [[24.30000088 0. 0. ] [ 0. 24.30000088 0. ] [ 0. 0. 24.30000088]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.7691825860763402, 0.7691825860842982, 0.7691825860802055] Formation Energy By Size: [0.6737445600210776, 0.6744246184493932, 0.674739564736683] Relaxation Volume By Size: [8.211535582200668, 8.20032277397695, 8.192213978454674] [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: [0.76918259 0.76918259] Fitting Results: (array([ 7.69182586e-01, -1.04369451e-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: [0.67374456 0.67442462] Fitting Results: (array([ 0.67513812, -0.08918799]), 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: [8.21153558 8.20032277] Fitting Results: (array([8.18855852, 1.47053223]), 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: [0.76918259 0.76918259] Fitting Results: (array([7.69182586e-01, 1.21428880e-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: [0.67442462 0.67473956] Fitting Results: (array([ 0.67517218, -0.0934456 ]), 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: [8.20032277 8.19221398] Fitting Results: (array([8.18107552, 2.40590636]), 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: [0.76918259 0.76918259 0.76918259] Fitting Results: (array([ 7.69182586e-01, -4.69480483e-10]), array([1.76858305e-23]), 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: [0.67374456 0.67442462 0.67473956] Fitting Results: (array([ 0.6751531 , -0.09027069]), array([6.28787817e-11]), 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: [8.21153558 8.20032277 8.19221398] Fitting Results: (array([8.18526741, 1.70839594]), array([3.03488927e-06]), 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: [0.76918259 0.76918259 0.76918259] Fitting Results: (array([ 7.69182586e-01, 1.10074674e-08, -3.98439310e-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: [0.67374456 0.67442462 0.67473956] Fitting Results: (array([ 0.6751997 , -0.11191111, 0.07512794]), 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: [8.21153558 8.20032277 8.19221398] Fitting Results: (array([ 8.17502966, 6.46267975, -16.50520319]), 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: [0.76918259 0.76918259 0.76918259] Fitting Results: (array([ 7.69182586e-01, 5.58811468e-09, -7.70185652e-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: [0.67374456 0.67442462 0.67473956] Fitting Results: (array([ 0.67519169, -0.10169262, 0.14522278]), 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: [8.21153558 8.20032277 8.19221398] Fitting Results: (array([ 8.1767904 , 4.21773265, -31.9046599 ]), 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: [0.76918259 0.76918259 0.76918259] Fitting Results: (array([ 7.69182586e-01, 3.80795171e-09, -2.05360446e-07]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [0.67374456 0.67442462 0.67473956] Fitting Results: (array([ 0.67518652, -0.09833603, 0.38721853]), 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: [8.21153558 8.20032277 8.19221398] Fitting Results: (array([ 8.17792479, 3.48030664, -85.06981631]), 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: [[0.7691825860926473, 0.7691825860745838], [0.7691825860847027], [0.769182586059989], [0.7691825860642396], [0.7691825860669773]] Formation Energy Fits By Size: [[0.6751381223741828, 0.67517218326318], [0.6751531027283445], [0.6751997026569392], [0.6751916881545965], [0.6751865246901257]] Relaxation Volume Fits By Size: [[8.188558516168456, 8.181075523066937], [8.185267413377277], [8.17502966109087], [8.176790403910868], [8.177924789129447]] [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" 0.7691825860745838 "source-unit" "eV" "source-std-uncert-value" 6.016813267706488e-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" 4.05000014603138 "source-unit" "angstrom" } "host-b" { "source-value" 4.05000014603138 "source-unit" "angstrom" } "host-c" { "source-value" 4.05000014603138 "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" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.3599999884847236 "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" 4.05000014603138 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.05000014603138 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.05000014603138 "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" [ "Al" ] } } { "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" 0.67517218326318 "source-unit" "eV" "source-std-uncert-value" 6.616283868396102e-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" 4.05000014603138 "source-unit" "angstrom" } "host-b" { "source-value" 4.05000014603138 "source-unit" "angstrom" } "host-c" { "source-value" 4.05000014603138 "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" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.3599999884847236 "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" 4.05000014603138 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.05000014603138 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.05000014603138 "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" [ "Al" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 8.181075523066937 "source-unit" "angstrom^3" "source-std-uncert-value" 0.006051909099181966 } "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" 4.05000014603138 "source-unit" "angstrom" } "host-b" { "source-value" 4.05000014603138 "source-unit" "angstrom" } "host-c" { "source-value" 4.05000014603138 "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" [ "Al" ] } } ]