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 MEAM_LAMMPS_KimKimLee_2009_AlMg__MO_058537087384_002 [4.044650822877884] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.17860329 0. 0. ] [ 0. 16.17860329 0. ] [ 0. 0. 16.17860329]] Unrelaxed Cell Vector: [16.178603291511536, 0.0, 16.178603291511536, 0.0, 0.0, 16.178603291511536] Unrelaxed Cell Energy: -860.1599999999844 Energy of Unrelaxed Cell With Vacancy: -860.1599999999844 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:16 -856.072814* 0.1023 FIRE: 1 16:46:16 -856.076382* 0.0963 FIRE: 2 16:46:16 -856.082872* 0.0848 FIRE: 3 16:46:16 -856.091137* 0.0686 FIRE: 4 16:46:16 -856.099765* 0.0532 FIRE: 5 16:46:16 -856.107384* 0.0396 FIRE: 6 16:46:16 -856.112938* 0.0277 FIRE: 7 16:46:16 -856.115918* 0.0167 FIRE: 8 16:46:16 -856.116470* 0.0311 FIRE: 9 16:46:16 -856.116538* 0.0306 FIRE: 10 16:46:16 -856.116669* 0.0295 FIRE: 11 16:46:16 -856.116855* 0.0281 FIRE: 12 16:46:16 -856.117084* 0.0261 FIRE: 13 16:46:16 -856.117340* 0.0238 FIRE: 14 16:46:16 -856.117608* 0.0211 FIRE: 15 16:46:16 -856.117873* 0.0181 FIRE: 16 16:46:16 -856.118143* 0.0146 FIRE: 17 16:46:16 -856.118398* 0.0105 FIRE: 18 16:46:16 -856.118610* 0.0060 FIRE: 19 16:46:16 -856.118758* 0.0050 FIRE: 20 16:46:16 -856.118836* 0.0067 FIRE: 21 16:46:16 -856.118862* 0.0079 FIRE: 22 16:46:16 -856.118868* 0.0078 FIRE: 23 16:46:16 -856.118881* 0.0077 FIRE: 24 16:46:16 -856.118900* 0.0074 FIRE: 25 16:46:16 -856.118923* 0.0070 FIRE: 26 16:46:16 -856.118949* 0.0065 FIRE: 27 16:46:16 -856.118977* 0.0060 FIRE: 28 16:46:16 -856.119006* 0.0054 FIRE: 29 16:46:16 -856.119036* 0.0046 FIRE: 30 16:46:16 -856.119066* 0.0037 FIRE: 31 16:46:16 -856.119093* 0.0027 FIRE: 32 16:46:16 -856.119114* 0.0016 FIRE: 33 16:46:16 -856.119128* 0.0021 FIRE: 34 16:46:16 -856.119135* 0.0030 FIRE: 35 16:46:16 -856.119138* 0.0035 FIRE: 36 16:46:16 -856.119139* 0.0035 FIRE: 37 16:46:16 -856.119141* 0.0034 FIRE: 38 16:46:16 -856.119144* 0.0032 FIRE: 39 16:46:16 -856.119147* 0.0030 FIRE: 40 16:46:16 -856.119151* 0.0028 FIRE: 41 16:46:16 -856.119155* 0.0025 FIRE: 42 16:46:16 -856.119159* 0.0022 FIRE: 43 16:46:16 -856.119163* 0.0019 FIRE: 44 16:46:16 -856.119167* 0.0015 FIRE: 45 16:46:16 -856.119171* 0.0010 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.679613 Iterations: 507 Function evaluations: 863 Current VFE: 0.6796130930877098 Energy of Supercell: -860.1599999999844 Unrelaxed Cell Volume: 4234.704183686962 Current Relaxed Cell Volume: 4230.132709563612 Current Relaxation Volume: 4.5714741233505265 Current Cell: [[ 1.61727793e+01 0.00000000e+00 0.00000000e+00] [-3.61708229e-07 1.61727795e+01 0.00000000e+00] [ 1.07799674e-07 -4.68333058e-07 1.61727796e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:22 -856.120387* 0.0012 FIRE: 1 16:46:22 -856.120388* 0.0012 FIRE: 2 16:46:22 -856.120389* 0.0011 FIRE: 3 16:46:22 -856.120391* 0.0010 FIRE: 4 16:46:22 -856.120393* 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.679607 Iterations: 149 Function evaluations: 327 Current VFE: 0.6796067799045886 Energy of Supercell: -860.1599999999844 Unrelaxed Cell Volume: 4234.704183686962 Current Relaxed Cell Volume: 4230.128602010606 Current Relaxation Volume: 4.575581676355796 Current Cell: [[ 1.61727742e+01 0.00000000e+00 0.00000000e+00] [-3.48422231e-07 1.61727741e+01 0.00000000e+00] [ 1.09463077e-07 -4.83858200e-07 1.61727743e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:24 -856.120393* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.679607 Iterations: 118 Function evaluations: 283 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:26 -856.120393* 0.0009 FIRE: 1 16:46:26 -856.120394* 0.0009 FIRE: 2 16:46:26 -856.120394* 0.0009 FIRE: 3 16:46:26 -856.120396* 0.0008 FIRE: 4 16:46:26 -856.120397* 0.0007 FIRE: 5 16:46:26 -856.120398* 0.0006 FIRE: 6 16:46:26 -856.120400* 0.0005 FIRE: 7 16:46:26 -856.120401* 0.0003 FIRE: 8 16:46:26 -856.120403* 0.0003 FIRE: 9 16:46:26 -856.120404* 0.0002 FIRE: 10 16:46:26 -856.120405* 0.0002 FIRE: 11 16:46:26 -856.120405* 0.0002 FIRE: 12 16:46:26 -856.120405* 0.0002 FIRE: 13 16:46:26 -856.120405* 0.0002 FIRE: 14 16:46:26 -856.120405* 0.0002 FIRE: 15 16:46:26 -856.120405* 0.0002 FIRE: 16 16:46:26 -856.120405* 0.0001 FIRE: 17 16:46:26 -856.120405* 0.0001 FIRE: 18 16:46:26 -856.120405* 0.0001 FIRE: 19 16:46:26 -856.120405* 0.0001 FIRE: 20 16:46:26 -856.120405* 0.0000 Optimization terminated successfully. Current function value: 0.679595 Iterations: 201 Function evaluations: 463 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.6795951213348417 Vacancy Formation Energy (unrelaxed): 0.7271861368316195 Unrelaxed Cell Volume: 4234.704183686962 Relaxed Cell Volume: 4230.128602010606 Relaxation Volume: 4.575581676355796 Relaxed Cell Vector: [16.172759102895707, -3.447777383647793e-07, 16.172759596913508, 1.1066750853394846e-07, -4.968376487698693e-07, 16.172759153891747] Unrelaxed Cell Vector: [16.178603291511536, 0.0, 16.178603291511536, 0.0, 0.0, 16.178603291511536] Relaxed Cell: [[ 1.61727591e+01 0.00000000e+00 0.00000000e+00] [-3.44777738e-07 1.61727596e+01 0.00000000e+00] [ 1.10667509e-07 -4.96837649e-07 1.61727592e+01]] Unrelaxed Cell: [[16.17860329 0. 0. ] [ 0. 16.17860329 0. ] [ 0. 0. 16.17860329]] Supercell Size: 5 Unrelaxed Cell: [[20.22325411 0. 0. ] [ 0. 20.22325411 0. ] [ 0. 0. 20.22325411]] Unrelaxed Cell Vector: [20.22325411438942, 0.0, 20.22325411438942, 0.0, 0.0, 20.22325411438942] Unrelaxed Cell Energy: -1680.0000000000302 Energy of Unrelaxed Cell With Vacancy: -1680.0000000000302 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:29 -1675.912814* 0.1023 FIRE: 1 16:46:29 -1675.916382* 0.0963 FIRE: 2 16:46:29 -1675.922872* 0.0848 FIRE: 3 16:46:29 -1675.931136* 0.0686 FIRE: 4 16:46:29 -1675.939765* 0.0532 FIRE: 5 16:46:29 -1675.947386* 0.0396 FIRE: 6 16:46:29 -1675.952945* 0.0277 FIRE: 7 16:46:29 -1675.955939* 0.0167 FIRE: 8 16:46:29 -1675.956522* 0.0310 FIRE: 9 16:46:29 -1675.956591* 0.0305 FIRE: 10 16:46:29 -1675.956725* 0.0295 FIRE: 11 16:46:30 -1675.956913* 0.0280 FIRE: 12 16:46:30 -1675.957146* 0.0260 FIRE: 13 16:46:30 -1675.957406* 0.0237 FIRE: 14 16:46:30 -1675.957679* 0.0210 FIRE: 15 16:46:30 -1675.957948* 0.0180 FIRE: 16 16:46:30 -1675.958225* 0.0144 FIRE: 17 16:46:30 -1675.958487* 0.0103 FIRE: 18 16:46:30 -1675.958711* 0.0058 FIRE: 19 16:46:30 -1675.958879* 0.0048 FIRE: 20 16:46:30 -1675.958989* 0.0066 FIRE: 21 16:46:30 -1675.959061* 0.0080 FIRE: 22 16:46:30 -1675.959124* 0.0086 FIRE: 23 16:46:30 -1675.959197* 0.0093 FIRE: 24 16:46:30 -1675.959280* 0.0084 FIRE: 25 16:46:30 -1675.959348* 0.0061 FIRE: 26 16:46:30 -1675.959367* 0.0049 FIRE: 27 16:46:30 -1675.959378* 0.0048 FIRE: 28 16:46:30 -1675.959398* 0.0045 FIRE: 29 16:46:30 -1675.959426* 0.0042 FIRE: 30 16:46:30 -1675.959457* 0.0038 FIRE: 31 16:46:30 -1675.959490* 0.0033 FIRE: 32 16:46:30 -1675.959519* 0.0029 FIRE: 33 16:46:30 -1675.959544* 0.0026 FIRE: 34 16:46:30 -1675.959564* 0.0023 FIRE: 35 16:46:30 -1675.959578* 0.0016 FIRE: 36 16:46:30 -1675.959584* 0.0011 FIRE: 37 16:46:30 -1675.959585* 0.0014 FIRE: 38 16:46:30 -1675.959585* 0.0014 FIRE: 39 16:46:30 -1675.959586* 0.0013 FIRE: 40 16:46:30 -1675.959588* 0.0013 FIRE: 41 16:46:30 -1675.959590* 0.0012 FIRE: 42 16:46:30 -1675.959592* 0.0011 FIRE: 43 16:46:30 -1675.959594* 0.0009 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.679780 Iterations: 275 Function evaluations: 524 Current VFE: 0.6797802704336391 Energy of Supercell: -1680.0000000000302 Unrelaxed Cell Volume: 8270.90660876359 Current Relaxed Cell Volume: 8266.331089905352 Current Relaxation Volume: 4.5755188582370465 Current Cell: [[ 2.02195239e+01 0.00000000e+00 0.00000000e+00] [-7.62237685e-06 2.02195246e+01 0.00000000e+00] [ 3.04242291e-05 3.31369351e-05 2.02195241e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:36 -1675.960220* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.679780 Iterations: 223 Function evaluations: 445 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:41 -1675.960220* 0.0009 FIRE: 1 16:46:41 -1675.960220* 0.0009 FIRE: 2 16:46:41 -1675.960222* 0.0008 FIRE: 3 16:46:41 -1675.960223* 0.0007 FIRE: 4 16:46:41 -1675.960225* 0.0005 FIRE: 5 16:46:41 -1675.960226* 0.0004 FIRE: 6 16:46:41 -1675.960227* 0.0003 FIRE: 7 16:46:41 -1675.960227* 0.0002 FIRE: 8 16:46:41 -1675.960227* 0.0002 FIRE: 9 16:46:41 -1675.960227* 0.0002 FIRE: 10 16:46:41 -1675.960227* 0.0002 FIRE: 11 16:46:41 -1675.960228* 0.0002 FIRE: 12 16:46:41 -1675.960228* 0.0002 FIRE: 13 16:46:41 -1675.960228* 0.0001 FIRE: 14 16:46:41 -1675.960228* 0.0001 FIRE: 15 16:46:41 -1675.960228* 0.0001 FIRE: 16 16:46:41 -1675.960228* 0.0001 FIRE: 17 16:46:41 -1675.960228* 0.0001 FIRE: 18 16:46:41 -1675.960228* 0.0001 FIRE: 19 16:46:41 -1675.960228* 0.0001 FIRE: 20 16:46:41 -1675.960228* 0.0001 Optimization terminated successfully. Current function value: 0.679772 Iterations: 218 Function evaluations: 490 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.679772202080585 Vacancy Formation Energy (unrelaxed): 0.7271861368317332 Unrelaxed Cell Volume: 8270.90660876359 Relaxed Cell Volume: 8266.331089905352 Relaxation Volume: 4.5755188582370465 Relaxed Cell Vector: [20.21952293948684, -1.4968693931447474e-05, 20.21952314234357, 1.2129986023316247e-06, 2.3147912571170775e-06, 20.219523568959424] Unrelaxed Cell Vector: [20.22325411438942, 0.0, 20.22325411438942, 0.0, 0.0, 20.22325411438942] Relaxed Cell: [[ 2.02195229e+01 0.00000000e+00 0.00000000e+00] [-1.49686939e-05 2.02195231e+01 0.00000000e+00] [ 1.21299860e-06 2.31479126e-06 2.02195236e+01]] Unrelaxed Cell: [[20.22325411 0. 0. ] [ 0. 20.22325411 0. ] [ 0. 0. 20.22325411]] Supercell Size: 6 Unrelaxed Cell: [[24.26790494 0. 0. ] [ 0. 24.26790494 0. ] [ 0. 0. 24.26790494]] Unrelaxed Cell Vector: [24.267904937267303, 0.0, 24.267904937267303, 0.0, 0.0, 24.267904937267303] Unrelaxed Cell Energy: -2903.0400000000955 Energy of Unrelaxed Cell With Vacancy: -2903.0400000000955 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:47 -2898.952814* 0.1023 FIRE: 1 16:46:47 -2898.956382* 0.0963 FIRE: 2 16:46:47 -2898.962872* 0.0848 FIRE: 3 16:46:47 -2898.971136* 0.0686 FIRE: 4 16:46:47 -2898.979765* 0.0532 FIRE: 5 16:46:47 -2898.987386* 0.0396 FIRE: 6 16:46:47 -2898.992945* 0.0277 FIRE: 7 16:46:47 -2898.995939* 0.0167 FIRE: 8 16:46:47 -2898.996521* 0.0310 FIRE: 9 16:46:47 -2898.996590* 0.0305 FIRE: 10 16:46:47 -2898.996723* 0.0295 FIRE: 11 16:46:47 -2898.996911* 0.0280 FIRE: 12 16:46:47 -2898.997143* 0.0260 FIRE: 13 16:46:47 -2898.997403* 0.0237 FIRE: 14 16:46:47 -2898.997675* 0.0210 FIRE: 15 16:46:47 -2898.997943* 0.0180 FIRE: 16 16:46:47 -2898.998220* 0.0144 FIRE: 17 16:46:47 -2898.998482* 0.0103 FIRE: 18 16:46:47 -2898.998706* 0.0059 FIRE: 19 16:46:48 -2898.998875* 0.0048 FIRE: 20 16:46:48 -2898.998988* 0.0066 FIRE: 21 16:46:48 -2898.999066* 0.0080 FIRE: 22 16:46:48 -2898.999138* 0.0086 FIRE: 23 16:46:48 -2898.999228* 0.0093 FIRE: 24 16:46:48 -2898.999337* 0.0084 FIRE: 25 16:46:48 -2898.999444* 0.0062 FIRE: 26 16:46:48 -2898.999512* 0.0036 FIRE: 27 16:46:48 -2898.999523* 0.0035 FIRE: 28 16:46:48 -2898.999543* 0.0032 FIRE: 29 16:46:48 -2898.999570* 0.0030 FIRE: 30 16:46:48 -2898.999600* 0.0030 FIRE: 31 16:46:48 -2898.999631* 0.0029 FIRE: 32 16:46:48 -2898.999659* 0.0028 FIRE: 33 16:46:48 -2898.999681* 0.0025 FIRE: 34 16:46:48 -2898.999700* 0.0021 FIRE: 35 16:46:48 -2898.999712* 0.0014 FIRE: 36 16:46:48 -2898.999720* 0.0012 FIRE: 37 16:46:48 -2898.999724* 0.0012 FIRE: 38 16:46:48 -2898.999725* 0.0012 FIRE: 39 16:46:48 -2898.999726* 0.0011 FIRE: 40 16:46:48 -2898.999728* 0.0010 FIRE: 41 16:46:48 -2898.999730* 0.0009 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.679908 Iterations: 280 Function evaluations: 536 Current VFE: 0.6799080704936387 Energy of Supercell: -2903.0400000000955 Unrelaxed Cell Volume: 14292.126619943492 Current Relaxed Cell Volume: 14287.557016156486 Current Relaxation Volume: 4.56960378700569 Current Cell: [[2.42653192e+01 0.00000000e+00 0.00000000e+00] [4.96979487e-05 2.42653182e+01 0.00000000e+00] [4.27542064e-05 2.90558821e-05 2.42653174e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:58 -2899.000092* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.679908 Iterations: 203 Function evaluations: 417 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:47:06 -2899.000092* 0.0009 FIRE: 1 16:47:06 -2899.000093* 0.0008 FIRE: 2 16:47:06 -2899.000096* 0.0007 FIRE: 3 16:47:06 -2899.000099* 0.0007 FIRE: 4 16:47:06 -2899.000103* 0.0007 FIRE: 5 16:47:06 -2899.000106* 0.0006 FIRE: 6 16:47:06 -2899.000108* 0.0005 FIRE: 7 16:47:06 -2899.000109* 0.0004 FIRE: 8 16:47:06 -2899.000110* 0.0004 FIRE: 9 16:47:06 -2899.000111* 0.0004 FIRE: 10 16:47:06 -2899.000111* 0.0004 FIRE: 11 16:47:06 -2899.000112* 0.0007 FIRE: 12 16:47:06 -2899.000113* 0.0008 FIRE: 13 16:47:06 -2899.000114* 0.0007 FIRE: 14 16:47:06 -2899.000115* 0.0004 FIRE: 15 16:47:06 -2899.000115* 0.0004 FIRE: 16 16:47:06 -2899.000115* 0.0003 FIRE: 17 16:47:06 -2899.000115* 0.0002 FIRE: 18 16:47:06 -2899.000116* 0.0001 FIRE: 19 16:47:06 -2899.000116* 0.0001 FIRE: 20 16:47:06 -2899.000116* 0.0001 Optimization terminated successfully. Current function value: 0.679884 Iterations: 307 Function evaluations: 616 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.6798842036942006 Vacancy Formation Energy (unrelaxed): 0.7271861368308237 Unrelaxed Cell Volume: 14292.126619943492 Relaxed Cell Volume: 14287.557016156486 Relaxation Volume: 4.56960378700569 Relaxed Cell Vector: [24.265316521462267, -2.0697978228624226e-07, 24.265317268468408, 6.16844904080889e-08, 6.310394517549796e-07, 24.265316619452076] Unrelaxed Cell Vector: [24.267904937267303, 0.0, 24.267904937267303, 0.0, 0.0, 24.267904937267303] Relaxed Cell: [[ 2.42653165e+01 0.00000000e+00 0.00000000e+00] [-2.06979782e-07 2.42653173e+01 0.00000000e+00] [ 6.16844904e-08 6.31039452e-07 2.42653166e+01]] Unrelaxed Cell: [[24.26790494 0. 0. ] [ 0. 24.26790494 0. ] [ 0. 0. 24.26790494]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.7271861368316195, 0.7271861368317332, 0.7271861368308237] Formation Energy By Size: [0.6795951213348417, 0.679772202080585, 0.6798842036942006] Relaxation Volume By Size: [4.575581676355796, 4.5755188582370465, 4.56960378700569] [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: [0.72718614 0.72718614] Fitting Results: (array([ 7.27186137e-01, -1.49081606e-11]), 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: [0.67959512 0.6797722 ] Fitting Results: (array([ 0.67995799, -0.0232237 ]), 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: [4.57558168 4.57551886] Fitting Results: (array([4.57545295, 0.00823844]), 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: [0.72718614 0.72718614] Fitting Results: (array([7.27186137e-01, 2.69821252e-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: [0.6797722 0.6798842] Fitting Results: (array([ 0.68003805, -0.03323125]), 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: [4.57551886 4.56960379] Fitting Results: (array([4.56147869, 1.75502113]), 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: [0.72718614 0.72718614 0.72718614] Fitting Results: (array([7.27186137e-01, 5.75112311e-11]), array([2.81255058e-25]), 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: [0.67959512 0.6797722 0.6798842 ] Fitting Results: (array([ 0.6799932, -0.0257686]), array([3.47397844e-10]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [4.57558168 4.57551886 4.56960379] Fitting Results: (array([4.56930692, 0.45244167]), array([1.05840016e-05]), 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: [0.72718614 0.72718614 0.72718614] Fitting Results: (array([ 7.27186137e-01, 1.50482885e-09, -5.02457833e-09]), 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: [0.67959512 0.6797722 0.6798842 ] Fitting Results: (array([ 0.68010274, -0.07663456, 0.17658874]), 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: [4.57558168 4.57551886 4.56960379] Fitting Results: (array([ 4.55018823, 9.33092179, -30.8229639 ]), 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: [0.72718614 0.72718614 0.72718614] Fitting Results: (array([ 7.27186137e-01, 8.21413306e-10, -9.71254099e-09]), 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: [0.67959512 0.6797722 0.6798842 ] Fitting Results: (array([ 0.6800839 , -0.05261593, 0.34134713]), 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: [4.57558168 4.57551886 4.56960379] Fitting Results: (array([ 4.55347636, 5.13855151, -59.58097993]), 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: [0.72718614 0.72718614 0.72718614] Fitting Results: (array([ 7.27186137e-01, 5.96923193e-10, -2.58972853e-08]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [0.67959512 0.6797722 0.6798842 ] Fitting Results: (array([ 0.68007176, -0.04472623, 0.91015976]), 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: [4.57558168 4.57551886 4.56960379] Fitting Results: (array([ 4.55559479, 3.7614309 , -158.86528911]), 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: [[0.7271861368318518, 0.7271861368295744], [0.7271861368308503], [0.7271861368277343], [0.7271861368282703], [0.7271861368286151]] Formation Energy Fits By Size: [[0.6799579917154627, 0.6800380520645517], [0.6799932031388566], [0.6801027365850074], [0.6800838984432491], [0.6800717616852203]] Relaxation Volume Fits By Size: [[4.575452950702619, 4.5614786891604195], [4.569306916549942], [4.55018822619255], [4.55347635974304], [4.555594789563703]] [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" 0.7271861368295744 "source-unit" "eV" "source-std-uncert-value" 2.386679943811039e-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" 4.044650822877884 "source-unit" "angstrom" } "host-b" { "source-value" 4.044650822877884 "source-unit" "angstrom" } "host-c" { "source-value" 4.044650822877884 "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" 3.3599999999999435 "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" 4.044650822877884 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.044650822877884 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.044650822877884 "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" 0.6800380520645517 "source-unit" "eV" "source-std-uncert-value" 6.894716311788957e-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" 4.044650822877884 "source-unit" "angstrom" } "host-b" { "source-value" 4.044650822877884 "source-unit" "angstrom" } "host-c" { "source-value" 4.044650822877884 "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" 3.3599999999999435 "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" 4.044650822877884 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.044650822877884 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.044650822877884 "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" 4.5614786891604195 "source-unit" "angstrom^3" "source-std-uncert-value" 0.011587642545727202 } "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" 4.044650822877884 "source-unit" "angstrom" } "host-b" { "source-value" 4.044650822877884 "source-unit" "angstrom" } "host-c" { "source-value" 4.044650822877884 "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" ] } } ]