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 EAM_Dynamo_FarkasJones_1996_NbTiAl__MO_042691367780_000 [3.300051480531693] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[16.5002574 0. 0. ] [ 0. 16.5002574 0. ] [ 0. 0. 16.5002574]] Unrelaxed Cell Vector: [16.500257402658466, 0.0, 16.500257402658466, 0.0, 0.0, 16.500257402658466] Unrelaxed Cell Energy: -1866.356058747694 Energy of Unrelaxed Cell With Vacancy: -1866.356058747694 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:03 -1856.020406* 0.2114 FIRE: 1 19:10:03 -1856.026745* 0.2033 FIRE: 2 19:10:03 -1856.038451* 0.1876 FIRE: 3 19:10:03 -1856.053758* 0.1648 FIRE: 4 19:10:03 -1856.070449* 0.1362 FIRE: 5 19:10:03 -1856.086255* 0.1028 FIRE: 6 19:10:03 -1856.099269* 0.0671 FIRE: 7 19:10:03 -1856.108252* 0.0392 FIRE: 8 19:10:03 -1856.112955* 0.0263 FIRE: 9 19:10:03 -1856.112432* 0.0420 FIRE: 10 19:10:03 -1856.112539* 0.0414 FIRE: 11 19:10:03 -1856.112745* 0.0401 FIRE: 12 19:10:03 -1856.113035* 0.0382 FIRE: 13 19:10:03 -1856.113385* 0.0357 FIRE: 14 19:10:03 -1856.113771* 0.0325 FIRE: 15 19:10:03 -1856.114162* 0.0287 FIRE: 16 19:10:03 -1856.114530* 0.0247 FIRE: 17 19:10:03 -1856.114885* 0.0200 FIRE: 18 19:10:03 -1856.115185* 0.0143 FIRE: 19 19:10:03 -1856.115384* 0.0075 FIRE: 20 19:10:03 -1856.115454* 0.0047 FIRE: 21 19:10:03 -1856.115457* 0.0047 FIRE: 22 19:10:03 -1856.115463* 0.0045 FIRE: 23 19:10:03 -1856.115471* 0.0043 FIRE: 24 19:10:03 -1856.115481* 0.0040 FIRE: 25 19:10:03 -1856.115492* 0.0037 FIRE: 26 19:10:03 -1856.115505* 0.0033 FIRE: 27 19:10:03 -1856.115517* 0.0029 FIRE: 28 19:10:03 -1856.115530* 0.0024 FIRE: 29 19:10:03 -1856.115542* 0.0018 FIRE: 30 19:10:03 -1856.115553* 0.0014 FIRE: 31 19:10:03 -1856.115560* 0.0013 FIRE: 32 19:10:03 -1856.115562* 0.0013 FIRE: 33 19:10:03 -1856.115563* 0.0013 FIRE: 34 19:10:03 -1856.115563* 0.0013 FIRE: 35 19:10:03 -1856.115563* 0.0013 FIRE: 36 19:10:03 -1856.115563* 0.0012 FIRE: 37 19:10:03 -1856.115564* 0.0012 FIRE: 38 19:10:03 -1856.115564* 0.0012 FIRE: 39 19:10:03 -1856.115565* 0.0012 FIRE: 40 19:10:03 -1856.115566* 0.0011 FIRE: 41 19:10:03 -1856.115567* 0.0010 FIRE: 42 19:10:03 -1856.115567* 0.0010 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.770319 Iterations: 306 Function evaluations: 581 Current VFE: 2.7703189160142756 Energy of Supercell: -1866.356058747694 Unrelaxed Cell Volume: 4492.335236901 Current Relaxed Cell Volume: 4485.956333795386 Current Relaxation Volume: 6.378903105613972 Current Cell: [[1.64924439e+01 0.00000000e+00 0.00000000e+00] [2.52132436e-05 1.64924443e+01 0.00000000e+00] [9.84485738e-05 3.19132663e-05 1.64924433e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:08 -1856.120316* 0.0042 FIRE: 1 19:10:08 -1856.120318* 0.0040 FIRE: 2 19:10:08 -1856.120323* 0.0035 FIRE: 3 19:10:08 -1856.120329* 0.0029 FIRE: 4 19:10:08 -1856.120335* 0.0022 FIRE: 5 19:10:08 -1856.120339* 0.0014 FIRE: 6 19:10:08 -1856.120341* 0.0008 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.770293 Iterations: 247 Function evaluations: 488 Current VFE: 2.770292993393923 Energy of Supercell: -1866.356058747694 Unrelaxed Cell Volume: 4492.335236901 Current Relaxed Cell Volume: 4485.924971773541 Current Relaxation Volume: 6.4102651274588425 Current Cell: [[1.64924054e+01 0.00000000e+00 0.00000000e+00] [3.14825612e-05 1.64924053e+01 0.00000000e+00] [7.37631490e-06 4.39117060e-05 1.64924055e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:12 -1856.120342* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.770293 Iterations: 187 Function evaluations: 396 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:16 -1856.120342* 0.0008 FIRE: 1 19:10:16 -1856.120342* 0.0007 FIRE: 2 19:10:16 -1856.120342* 0.0006 FIRE: 3 19:10:16 -1856.120342* 0.0005 FIRE: 4 19:10:16 -1856.120343* 0.0005 FIRE: 5 19:10:16 -1856.120343* 0.0004 FIRE: 6 19:10:16 -1856.120343* 0.0004 FIRE: 7 19:10:16 -1856.120343* 0.0003 FIRE: 8 19:10:16 -1856.120343* 0.0002 FIRE: 9 19:10:16 -1856.120343* 0.0002 FIRE: 10 19:10:16 -1856.120343* 0.0002 FIRE: 11 19:10:16 -1856.120343* 0.0001 FIRE: 12 19:10:16 -1856.120343* 0.0001 FIRE: 13 19:10:16 -1856.120343* 0.0001 FIRE: 14 19:10:16 -1856.120343* 0.0001 FIRE: 15 19:10:16 -1856.120343* 0.0001 FIRE: 16 19:10:16 -1856.120343* 0.0000 FIRE: 17 19:10:16 -1856.120343* 0.0000 FIRE: 18 19:10:16 -1856.120343* 0.0000 FIRE: 19 19:10:16 -1856.120343* 0.0001 FIRE: 20 19:10:16 -1856.120343* 0.0001 Optimization terminated successfully. Current function value: 2.770291 Iterations: 334 Function evaluations: 640 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 2.7702913241450915 Vacancy Formation Energy (unrelaxed): 2.8702281707326165 Unrelaxed Cell Volume: 4492.335236901 Relaxed Cell Volume: 4485.924971773541 Relaxation Volume: 6.4102651274588425 Relaxed Cell Vector: [16.492399052500133, 2.787856257917767e-06, 16.49239993781522, 1.7735090959736642e-05, 2.4695229098744288e-06, 16.492400436484708] Unrelaxed Cell Vector: [16.500257402658466, 0.0, 16.500257402658466, 0.0, 0.0, 16.500257402658466] Relaxed Cell: [[1.64923991e+01 0.00000000e+00 0.00000000e+00] [2.78785626e-06 1.64923999e+01 0.00000000e+00] [1.77350910e-05 2.46952291e-06 1.64924004e+01]] Unrelaxed Cell: [[16.5002574 0. 0. ] [ 0. 16.5002574 0. ] [ 0. 0. 16.5002574]] Supercell Size: 6 Unrelaxed Cell: [[19.80030888 0. 0. ] [ 0. 19.80030888 0. ] [ 0. 0. 19.80030888]] Unrelaxed Cell Vector: [19.80030888319016, 0.0, 19.80030888319016, 0.0, 0.0, 19.80030888319016] Unrelaxed Cell Energy: -3225.063269515901 Energy of Unrelaxed Cell With Vacancy: -3225.063269515901 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:25 -3214.727617* 0.2114 FIRE: 1 19:10:25 -3214.733956* 0.2033 FIRE: 2 19:10:25 -3214.745663* 0.1876 FIRE: 3 19:10:25 -3214.760975* 0.1648 FIRE: 4 19:10:25 -3214.777682* 0.1363 FIRE: 5 19:10:25 -3214.793536* 0.1028 FIRE: 6 19:10:25 -3214.806667* 0.0672 FIRE: 7 19:10:25 -3214.815904* 0.0389 FIRE: 8 19:10:25 -3214.821158* 0.0278 FIRE: 9 19:10:25 -3214.821622* 0.0411 FIRE: 10 19:10:25 -3214.821748* 0.0404 FIRE: 11 19:10:25 -3214.821990* 0.0391 FIRE: 12 19:10:25 -3214.822328* 0.0371 FIRE: 13 19:10:25 -3214.822736* 0.0345 FIRE: 14 19:10:25 -3214.823179* 0.0312 FIRE: 15 19:10:25 -3214.823624* 0.0273 FIRE: 16 19:10:25 -3214.824035* 0.0231 FIRE: 17 19:10:25 -3214.824418* 0.0182 FIRE: 18 19:10:25 -3214.824721* 0.0122 FIRE: 19 19:10:25 -3214.824893* 0.0051 FIRE: 20 19:10:25 -3214.824910* 0.0056 FIRE: 21 19:10:25 -3214.824914* 0.0055 FIRE: 22 19:10:25 -3214.824921* 0.0054 FIRE: 23 19:10:25 -3214.824932* 0.0052 FIRE: 24 19:10:25 -3214.824946* 0.0048 FIRE: 25 19:10:25 -3214.824961* 0.0045 FIRE: 26 19:10:25 -3214.824978* 0.0040 FIRE: 27 19:10:25 -3214.824995* 0.0036 FIRE: 28 19:10:25 -3214.825013* 0.0030 FIRE: 29 19:10:25 -3214.825030* 0.0023 FIRE: 30 19:10:25 -3214.825045* 0.0016 FIRE: 31 19:10:25 -3214.825055* 0.0010 Relaxation Completed. Steps: 31 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.770058 Iterations: 166 Function evaluations: 376 Current VFE: 2.7700584866543068 Energy of Supercell: -3225.063269515901 Unrelaxed Cell Volume: 7762.75528936492 Current Relaxed Cell Volume: 7756.391678977245 Current Relaxation Volume: 6.36361038767518 Current Cell: [[ 1.97948973e+01 0.00000000e+00 0.00000000e+00] [ 1.22174599e-04 1.97948971e+01 0.00000000e+00] [ 3.28773727e-05 -5.47103936e-05 1.97948962e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:31 -3214.827787* 0.0030 FIRE: 1 19:10:31 -3214.827789* 0.0028 FIRE: 2 19:10:31 -3214.827792* 0.0025 FIRE: 3 19:10:31 -3214.827796* 0.0020 FIRE: 4 19:10:31 -3214.827800* 0.0014 FIRE: 5 19:10:31 -3214.827804* 0.0008 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.770042 Iterations: 242 Function evaluations: 504 Current VFE: 2.7700417275568725 Energy of Supercell: -3225.063269515901 Unrelaxed Cell Volume: 7762.75528936492 Current Relaxed Cell Volume: 7756.376147390426 Current Relaxation Volume: 6.379141974493905 Current Cell: [[ 1.97948839e+01 0.00000000e+00 0.00000000e+00] [ 5.05890409e-06 1.97948842e+01 0.00000000e+00] [ 4.47722927e-05 -2.16866872e-06 1.97948830e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:36 -3214.827804* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.770042 Iterations: 174 Function evaluations: 379 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:40 -3214.827804* 0.0008 FIRE: 1 19:10:40 -3214.827804* 0.0008 FIRE: 2 19:10:40 -3214.827804* 0.0007 FIRE: 3 19:10:40 -3214.827805* 0.0006 FIRE: 4 19:10:40 -3214.827806* 0.0005 FIRE: 5 19:10:40 -3214.827806* 0.0004 FIRE: 6 19:10:40 -3214.827807* 0.0003 FIRE: 7 19:10:40 -3214.827807* 0.0002 FIRE: 8 19:10:40 -3214.827807* 0.0002 FIRE: 9 19:10:40 -3214.827808* 0.0003 FIRE: 10 19:10:40 -3214.827808* 0.0003 FIRE: 11 19:10:40 -3214.827808* 0.0003 FIRE: 12 19:10:40 -3214.827808* 0.0002 FIRE: 13 19:10:40 -3214.827808* 0.0002 FIRE: 14 19:10:40 -3214.827808* 0.0002 FIRE: 15 19:10:40 -3214.827808* 0.0002 FIRE: 16 19:10:40 -3214.827808* 0.0001 FIRE: 17 19:10:40 -3214.827808* 0.0001 FIRE: 18 19:10:40 -3214.827808* 0.0001 FIRE: 19 19:10:40 -3214.827808* 0.0000 FIRE: 20 19:10:40 -3214.827808* 0.0001 Optimization terminated successfully. Current function value: 2.770038 Iterations: 247 Function evaluations: 522 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 2.7700375877989245 Vacancy Formation Energy (unrelaxed): 2.870228170731025 Unrelaxed Cell Volume: 7762.75528936492 Relaxed Cell Volume: 7756.376147390426 Relaxation Volume: 6.379141974493905 Relaxed Cell Vector: [19.79487802993445, 9.187844752808556e-06, 19.79487841294298, 6.065398696117261e-07, -1.6908398262904826e-06, 19.794878725136336] Unrelaxed Cell Vector: [19.80030888319016, 0.0, 19.80030888319016, 0.0, 0.0, 19.80030888319016] Relaxed Cell: [[ 1.97948780e+01 0.00000000e+00 0.00000000e+00] [ 9.18784475e-06 1.97948784e+01 0.00000000e+00] [ 6.06539870e-07 -1.69083983e-06 1.97948787e+01]] Unrelaxed Cell: [[19.80030888 0. 0. ] [ 0. 19.80030888 0. ] [ 0. 0. 19.80030888]] Supercell Size: 7 Unrelaxed Cell: [[23.10036036 0. 0. ] [ 0. 23.10036036 0. ] [ 0. 0. 23.10036036]] Unrelaxed Cell Vector: [23.10036036372185, 0.0, 23.10036036372185, 0.0, 0.0, 23.10036036372185] Unrelaxed Cell Energy: -5121.281025203476 Energy of Unrelaxed Cell With Vacancy: -5121.281025203476 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:46 -5110.945373* 0.2114 FIRE: 1 19:10:46 -5110.951711* 0.2033 FIRE: 2 19:10:46 -5110.963419* 0.1876 FIRE: 3 19:10:46 -5110.978731* 0.1648 FIRE: 4 19:10:46 -5110.995439* 0.1363 FIRE: 5 19:10:46 -5111.011296* 0.1028 FIRE: 6 19:10:46 -5111.024440* 0.0672 FIRE: 7 19:10:46 -5111.033714* 0.0389 FIRE: 8 19:10:46 -5111.039074* 0.0273 FIRE: 9 19:10:46 -5111.039807* 0.0410 FIRE: 10 19:10:46 -5111.039947* 0.0404 FIRE: 11 19:10:46 -5111.040216* 0.0390 FIRE: 12 19:10:46 -5111.040593* 0.0370 FIRE: 13 19:10:46 -5111.041049* 0.0344 FIRE: 14 19:10:46 -5111.041550* 0.0311 FIRE: 15 19:10:46 -5111.042057* 0.0271 FIRE: 16 19:10:46 -5111.042532* 0.0229 FIRE: 17 19:10:46 -5111.042984* 0.0180 FIRE: 18 19:10:46 -5111.043357* 0.0119 FIRE: 19 19:10:46 -5111.043588* 0.0050 FIRE: 20 19:10:46 -5111.043642* 0.0059 FIRE: 21 19:10:46 -5111.043646* 0.0058 FIRE: 22 19:10:46 -5111.043654* 0.0057 FIRE: 23 19:10:46 -5111.043665* 0.0055 FIRE: 24 19:10:46 -5111.043678* 0.0052 FIRE: 25 19:10:46 -5111.043694* 0.0048 FIRE: 26 19:10:46 -5111.043712* 0.0044 FIRE: 27 19:10:46 -5111.043730* 0.0039 FIRE: 28 19:10:46 -5111.043749* 0.0033 FIRE: 29 19:10:46 -5111.043769* 0.0026 FIRE: 30 19:10:46 -5111.043789* 0.0018 FIRE: 31 19:10:46 -5111.043805* 0.0010 Relaxation Completed. Steps: 31 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.770082 Iterations: 281 Function evaluations: 548 Current VFE: 2.770082219320102 Energy of Supercell: -5121.281025203476 Unrelaxed Cell Volume: 12326.967890056332 Current Relaxed Cell Volume: 12320.616631678957 Current Relaxation Volume: 6.351258377375416 Current Cell: [[ 2.30963925e+01 0.00000000e+00 0.00000000e+00] [-1.29204797e-05 2.30963915e+01 0.00000000e+00] [-3.04515657e-05 1.23533974e-04 2.30963929e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:52 -5111.045519* 0.0025 FIRE: 1 19:10:52 -5111.045522* 0.0024 FIRE: 2 19:10:52 -5111.045527* 0.0021 FIRE: 3 19:10:52 -5111.045534* 0.0018 FIRE: 4 19:10:52 -5111.045542* 0.0013 FIRE: 5 19:10:52 -5111.045549* 0.0008 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.770051 Iterations: 206 Function evaluations: 430 Current VFE: 2.7700514328098507 Energy of Supercell: -5121.281025203476 Unrelaxed Cell Volume: 12326.967890056332 Current Relaxed Cell Volume: 12320.604981130482 Current Relaxation Volume: 6.362908925850206 Current Cell: [[ 2.30963847e+01 0.00000000e+00 0.00000000e+00] [-1.77091103e-05 2.30963852e+01 0.00000000e+00] [-2.13107198e-05 -1.05421531e-06 2.30963852e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:58 -5111.045550* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.770051 Iterations: 187 Function evaluations: 394 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:04 -5111.045550* 0.0008 FIRE: 1 19:11:04 -5111.045551* 0.0008 FIRE: 2 19:11:04 -5111.045552* 0.0007 FIRE: 3 19:11:04 -5111.045555* 0.0007 FIRE: 4 19:11:04 -5111.045558* 0.0006 FIRE: 5 19:11:04 -5111.045562* 0.0006 FIRE: 6 19:11:04 -5111.045565* 0.0005 FIRE: 7 19:11:04 -5111.045568* 0.0004 FIRE: 8 19:11:04 -5111.045571* 0.0004 FIRE: 9 19:11:04 -5111.045573* 0.0002 FIRE: 10 19:11:04 -5111.045574* 0.0003 FIRE: 11 19:11:04 -5111.045574* 0.0002 FIRE: 12 19:11:04 -5111.045574* 0.0002 FIRE: 13 19:11:04 -5111.045574* 0.0002 FIRE: 14 19:11:04 -5111.045574* 0.0002 FIRE: 15 19:11:04 -5111.045574* 0.0002 FIRE: 16 19:11:04 -5111.045574* 0.0002 FIRE: 17 19:11:04 -5111.045574* 0.0001 FIRE: 18 19:11:04 -5111.045574* 0.0001 FIRE: 19 19:11:04 -5111.045574* 0.0001 FIRE: 20 19:11:04 -5111.045574* 0.0001 Optimization terminated successfully. Current function value: 2.770027 Iterations: 178 Function evaluations: 428 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 2.7700266865567755 Vacancy Formation Energy (unrelaxed): 2.8702281707355723 Unrelaxed Cell Volume: 12326.967890056332 Relaxed Cell Volume: 12320.604981130482 Relaxation Volume: 6.362908925850206 Relaxed Cell Vector: [23.096381404977286, -1.7954616786930623e-05, 23.096381286535305, -1.9799321775118006e-05, -1.1108417335307319e-06, 23.0963816838418] Unrelaxed Cell Vector: [23.10036036372185, 0.0, 23.10036036372185, 0.0, 0.0, 23.10036036372185] Relaxed Cell: [[ 2.30963814e+01 0.00000000e+00 0.00000000e+00] [-1.79546168e-05 2.30963813e+01 0.00000000e+00] [-1.97993218e-05 -1.11084173e-06 2.30963817e+01]] Unrelaxed Cell: [[23.10036036 0. 0. ] [ 0. 23.10036036 0. ] [ 0. 0. 23.10036036]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [2.8702281707326165, 2.870228170731025, 2.8702281707355723] Formation Energy By Size: [2.7702913241450915, 2.7700375877989245, 2.7700266865567755] Relaxation Volume By Size: [6.4102651274588425, 6.379141974493905, 6.362908925850206] [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: [2.87022817 2.87022817] Fitting Results: (array([2.87022817e+00, 4.72187193e-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: [2.77029132 2.77003759] Fitting Results: (array([2.76968905, 0.07528441]), 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: [6.41026513 6.37914197] Fitting Results: (array([6.33639039, 9.23434209]), 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: [2.87022817 2.87022817] Fitting Results: (array([ 2.87022817e+00, -2.65330936e-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: [2.77003759 2.77002669] Fitting Results: (array([2.77000815, 0.00635946]), 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: [6.37914197 6.36290893] Fitting Results: (array([6.33529996, 9.46987487]), 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: [2.87022817 2.87022817 2.87022817] Fitting Results: (array([ 2.87022817e+00, -4.34896446e-10]), array([8.11880042e-24]), 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: [2.77029132 2.77003759 2.77002669] Fitting Results: (array([2.7698321 , 0.05527798]), array([3.94938694e-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: [6.41026513 6.37914197 6.36290893] Fitting Results: (array([6.33590155, 9.30270877]), array([4.61189539e-08]), 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: [2.87022817 2.87022817 2.87022817] Fitting Results: (array([ 2.87022817e+00, -1.94133903e-08, 8.09055825e-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: [2.77029132 2.77003759 2.77002669] Fitting Results: (array([ 2.77034268, -0.36330412, 1.7844213 ]), 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: [6.41026513 6.37914197 6.36290893] Fitting Results: (array([ 6.33415677, 10.73310229, -6.09778742]), 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: [2.87022817 2.87022817 2.87022817] Fitting Results: (array([ 2.87022817e+00, -1.02985580e-08, 1.89663429e-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: [2.77029132 2.77003759 2.77002669] Fitting Results: (array([ 2.77025089, -0.16227101, 4.18314104]), 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: [6.41026513 6.37914197 6.36290893] Fitting Results: (array([ 6.33447046, 10.04612485, -14.29477713]), 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: [2.87022817 2.87022817 2.87022817] Fitting Results: (array([ 2.87022817e+00, -7.29020209e-09, 6.14617895e-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: [2.77029132 2.77003759 2.77002669] Fitting Results: (array([ 2.77019111, -0.09591991, 13.55576749]), 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: [6.41026513 6.37914197 6.36290893] Fitting Results: (array([ 6.33467471, 9.81938754, -46.32324685]), 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: [[2.870228170728839, 2.870228170743308], [2.8702281707353254], [2.870228170758474], [2.870228170754312], [2.870228170751603]] Formation Energy Fits By Size: [[2.7696890488618817, 2.7700081458614667], [2.7698320992719636], [2.7703426830384505], [2.7702508870971974], [2.770191114324533]] Relaxation Volume Fits By Size: [[6.33639039075086, 6.335299961227854], [6.335901553843486], [6.3341567689859914], [6.334470457314512], [6.334674714941729]] [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" 2.870228170743308 "source-unit" "eV" "source-std-uncert-value" 2.4746253075140986e-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" 3.300051480531693 "source-unit" "angstrom" } "host-b" { "source-value" 3.300051480531693 "source-unit" "angstrom" } "host-c" { "source-value" 3.300051480531693 "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" 7.465424234990965 "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" 3.300051480531693 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.300051480531693 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.300051480531693 "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" 2.7700081458614667 "source-unit" "eV" "source-std-uncert-value" 0.0003354511884396534 } "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" 3.300051480531693 "source-unit" "angstrom" } "host-b" { "source-value" 3.300051480531693 "source-unit" "angstrom" } "host-c" { "source-value" 3.300051480531693 "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" 7.465424234990965 "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" 3.300051480531693 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.300051480531693 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.300051480531693 "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" 6.335299961227854 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0058563050006957135 } "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" 3.300051480531693 "source-unit" "angstrom" } "host-b" { "source-value" 3.300051480531693 "source-unit" "angstrom" } "host-c" { "source-value" 3.300051480531693 "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" ] } } ]