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_LeeBaskesKim_2001_Nb__MO_802302521552_001 [3.302443534135818] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[16.51221767 0. 0. ] [ 0. 16.51221767 0. ] [ 0. 0. 16.51221767]] Unrelaxed Cell Vector: [16.51221767067909, 0.0, 16.51221767067909, 0.0, 0.0, 16.51221767067909] Unrelaxed Cell Energy: -1867.5000032482192 Energy of Unrelaxed Cell With Vacancy: -1867.5000032482192 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:14:42 -1857.053415* 0.4251 FIRE: 1 18:14:42 -1857.071137* 0.4053 FIRE: 2 18:14:42 -1857.103465* 0.3667 FIRE: 3 18:14:42 -1857.144761* 0.3110 FIRE: 4 18:14:42 -1857.187980* 0.2415 FIRE: 5 18:14:42 -1857.226096* 0.1623 FIRE: 6 18:14:42 -1857.253553* 0.0790 FIRE: 7 18:14:42 -1857.267519* 0.0414 FIRE: 8 18:14:42 -1857.268290* 0.0733 FIRE: 9 18:14:42 -1857.268563* 0.0720 FIRE: 10 18:14:42 -1857.269087* 0.0695 FIRE: 11 18:14:42 -1857.269825* 0.0657 FIRE: 12 18:14:42 -1857.270720* 0.0607 FIRE: 13 18:14:42 -1857.271707* 0.0547 FIRE: 14 18:14:42 -1857.272714* 0.0476 FIRE: 15 18:14:42 -1857.273667* 0.0398 FIRE: 16 18:14:42 -1857.274580* 0.0303 FIRE: 17 18:14:42 -1857.275332* 0.0192 FIRE: 18 18:14:42 -1857.275783* 0.0077 FIRE: 19 18:14:42 -1857.275832* 0.0089 FIRE: 20 18:14:42 -1857.275837* 0.0088 FIRE: 21 18:14:42 -1857.275848* 0.0086 FIRE: 22 18:14:42 -1857.275864* 0.0083 FIRE: 23 18:14:42 -1857.275883* 0.0078 FIRE: 24 18:14:42 -1857.275906* 0.0073 FIRE: 25 18:14:42 -1857.275930* 0.0067 FIRE: 26 18:14:42 -1857.275956* 0.0060 FIRE: 27 18:14:42 -1857.275983* 0.0052 FIRE: 28 18:14:42 -1857.276010* 0.0041 FIRE: 29 18:14:42 -1857.276035* 0.0029 FIRE: 30 18:14:42 -1857.276054* 0.0015 FIRE: 31 18:14:42 -1857.276063* 0.0008 Relaxation Completed. Steps: 31 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.742650 Iterations: 293 Function evaluations: 576 Current VFE: 2.7426501490567716 Energy of Supercell: -1867.5000032482192 Unrelaxed Cell Volume: 4502.111173288996 Current Relaxed Cell Volume: 4492.376407351953 Current Relaxation Volume: 9.734765937042539 Current Cell: [[1.65003079e+01 0.00000000e+00 0.00000000e+00] [3.78970221e-05 1.65003078e+01 0.00000000e+00] [5.10947923e-05 4.40898379e-05 1.65003077e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:14:45 -1857.287353* 0.0057 FIRE: 1 18:14:45 -1857.287357* 0.0055 FIRE: 2 18:14:45 -1857.287364* 0.0050 FIRE: 3 18:14:45 -1857.287374* 0.0043 FIRE: 4 18:14:45 -1857.287383* 0.0034 FIRE: 5 18:14:45 -1857.287392* 0.0023 FIRE: 6 18:14:45 -1857.287398* 0.0012 FIRE: 7 18:14:45 -1857.287402* 0.0005 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.742602 Iterations: 245 Function evaluations: 492 Current VFE: 2.7426015632552208 Energy of Supercell: -1867.5000032482192 Unrelaxed Cell Volume: 4502.111173288996 Current Relaxed Cell Volume: 4492.341125430948 Current Relaxation Volume: 9.770047858048201 Current Cell: [[1.65002650e+01 0.00000000e+00 0.00000000e+00] [5.06900751e-05 1.65002646e+01 0.00000000e+00] [2.14426302e-05 4.45534266e-05 1.65002642e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:14:46 -1857.287402* 0.0005 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.742602 Iterations: 235 Function evaluations: 470 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:14:48 -1857.287402* 0.0005 FIRE: 1 18:14:48 -1857.287402* 0.0005 FIRE: 2 18:14:48 -1857.287402* 0.0004 FIRE: 3 18:14:48 -1857.287403* 0.0004 FIRE: 4 18:14:48 -1857.287403* 0.0003 FIRE: 5 18:14:48 -1857.287403* 0.0002 FIRE: 6 18:14:48 -1857.287404* 0.0002 FIRE: 7 18:14:48 -1857.287404* 0.0002 FIRE: 8 18:14:48 -1857.287404* 0.0002 FIRE: 9 18:14:48 -1857.287404* 0.0002 FIRE: 10 18:14:48 -1857.287404* 0.0002 FIRE: 11 18:14:48 -1857.287404* 0.0002 FIRE: 12 18:14:48 -1857.287404* 0.0001 FIRE: 13 18:14:48 -1857.287404* 0.0001 FIRE: 14 18:14:48 -1857.287404* 0.0001 FIRE: 15 18:14:48 -1857.287404* 0.0001 FIRE: 16 18:14:48 -1857.287404* 0.0001 FIRE: 17 18:14:48 -1857.287404* 0.0000 FIRE: 18 18:14:48 -1857.287404* 0.0000 FIRE: 19 18:14:48 -1857.287404* 0.0000 FIRE: 20 18:14:48 -1857.287404* 0.0000 Optimization terminated successfully. Current function value: 2.742599 Iterations: 393 Function evaluations: 745 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 2.74259942250751 Vacancy Formation Energy (unrelaxed): 2.97658793634605 Unrelaxed Cell Volume: 4502.111173288996 Relaxed Cell Volume: 4492.341125430948 Relaxation Volume: 9.770047858048201 Relaxed Cell Vector: [16.50026087173616, -9.747221166847752e-07, 16.50026046821475, 4.3423838553067776e-07, -7.324197358173831e-07, 16.500261140193324] Unrelaxed Cell Vector: [16.51221767067909, 0.0, 16.51221767067909, 0.0, 0.0, 16.51221767067909] Relaxed Cell: [[ 1.65002609e+01 0.00000000e+00 0.00000000e+00] [-9.74722117e-07 1.65002605e+01 0.00000000e+00] [ 4.34238386e-07 -7.32419736e-07 1.65002611e+01]] Unrelaxed Cell: [[16.51221767 0. 0. ] [ 0. 16.51221767 0. ] [ 0. 0. 16.51221767]] Supercell Size: 6 Unrelaxed Cell: [[19.8146612 0. 0. ] [ 0. 19.8146612 0. ] [ 0. 0. 19.8146612]] Unrelaxed Cell Vector: [19.814661204814907, 0.0, 19.814661204814907, 0.0, 0.0, 19.814661204814907] Unrelaxed Cell Energy: -3227.040005612882 Energy of Unrelaxed Cell With Vacancy: -3227.040005612882 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:14:52 -3216.593418* 0.4251 FIRE: 1 18:14:52 -3216.611140* 0.4053 FIRE: 2 18:14:52 -3216.643469* 0.3667 FIRE: 3 18:14:52 -3216.684773* 0.3111 FIRE: 4 18:14:52 -3216.728020* 0.2415 FIRE: 5 18:14:52 -3216.766210* 0.1623 FIRE: 6 18:14:52 -3216.793848* 0.0792 FIRE: 7 18:14:52 -3216.808211* 0.0422 FIRE: 8 18:14:52 -3216.809845* 0.0728 FIRE: 9 18:14:52 -3216.810153* 0.0715 FIRE: 10 18:14:52 -3216.810747* 0.0689 FIRE: 11 18:14:52 -3216.811585* 0.0650 FIRE: 12 18:14:52 -3216.812609* 0.0600 FIRE: 13 18:14:52 -3216.813749* 0.0539 FIRE: 14 18:14:52 -3216.814927* 0.0468 FIRE: 15 18:14:52 -3216.816067* 0.0389 FIRE: 16 18:14:52 -3216.817194* 0.0294 FIRE: 17 18:14:52 -3216.818187* 0.0182 FIRE: 18 18:14:52 -3216.818897* 0.0083 FIRE: 19 18:14:52 -3216.819202* 0.0094 FIRE: 20 18:14:52 -3216.819095* 0.0191 FIRE: 21 18:14:52 -3216.819110* 0.0188 FIRE: 22 18:14:52 -3216.819140* 0.0184 FIRE: 23 18:14:52 -3216.819184* 0.0177 FIRE: 24 18:14:52 -3216.819238* 0.0168 FIRE: 25 18:14:52 -3216.819300* 0.0157 FIRE: 26 18:14:52 -3216.819366* 0.0144 FIRE: 27 18:14:52 -3216.819434* 0.0129 FIRE: 28 18:14:52 -3216.819506* 0.0111 FIRE: 29 18:14:52 -3216.819576* 0.0090 FIRE: 30 18:14:52 -3216.819638* 0.0064 FIRE: 31 18:14:52 -3216.819682* 0.0035 FIRE: 32 18:14:52 -3216.819701* 0.0021 FIRE: 33 18:14:52 -3216.819695* 0.0037 FIRE: 34 18:14:52 -3216.819696* 0.0036 FIRE: 35 18:14:52 -3216.819698* 0.0036 FIRE: 36 18:14:52 -3216.819701* 0.0034 FIRE: 37 18:14:52 -3216.819704* 0.0033 FIRE: 38 18:14:52 -3216.819708* 0.0031 FIRE: 39 18:14:52 -3216.819713* 0.0028 FIRE: 40 18:14:52 -3216.819717* 0.0026 FIRE: 41 18:14:52 -3216.819723* 0.0023 FIRE: 42 18:14:52 -3216.819728* 0.0019 FIRE: 43 18:14:52 -3216.819733* 0.0014 FIRE: 44 18:14:52 -3216.819738* 0.0010 FIRE: 45 18:14:52 -3216.819741* 0.0007 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.743709 Iterations: 183 Function evaluations: 404 Current VFE: 2.743709270329873 Energy of Supercell: -3227.040005612882 Unrelaxed Cell Volume: 7779.6481074433905 Current Relaxed Cell Volume: 7769.910617277265 Current Relaxation Volume: 9.737490166125099 Current Cell: [[1.98063909e+01 0.00000000e+00 0.00000000e+00] [1.05870114e-07 1.98063904e+01 0.00000000e+00] [1.29965753e-05 7.63224938e-05 1.98063907e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:14:56 -3216.826296* 0.0040 FIRE: 1 18:14:56 -3216.826298* 0.0038 FIRE: 2 18:14:56 -3216.826302* 0.0035 FIRE: 3 18:14:56 -3216.826306* 0.0030 FIRE: 4 18:14:56 -3216.826312* 0.0024 FIRE: 5 18:14:56 -3216.826316* 0.0017 FIRE: 6 18:14:56 -3216.826320* 0.0009 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.743685 Iterations: 210 Function evaluations: 429 Current VFE: 2.74368513333593 Energy of Supercell: -3227.040005612882 Unrelaxed Cell Volume: 7779.6481074433905 Current Relaxed Cell Volume: 7769.891975641925 Current Relaxation Volume: 9.756131801465926 Current Cell: [[1.98063751e+01 0.00000000e+00 0.00000000e+00] [1.37984845e-07 1.98063748e+01 0.00000000e+00] [1.44818549e-05 2.24735258e-07 1.98063746e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:14:59 -3216.826320* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.743685 Iterations: 158 Function evaluations: 354 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:15:01 -3216.826320* 0.0009 FIRE: 1 18:15:01 -3216.826321* 0.0009 FIRE: 2 18:15:01 -3216.826321* 0.0008 FIRE: 3 18:15:01 -3216.826322* 0.0008 FIRE: 4 18:15:01 -3216.826323* 0.0007 FIRE: 5 18:15:01 -3216.826324* 0.0005 FIRE: 6 18:15:01 -3216.826325* 0.0004 FIRE: 7 18:15:01 -3216.826325* 0.0003 FIRE: 8 18:15:01 -3216.826326* 0.0001 FIRE: 9 18:15:01 -3216.826326* 0.0001 FIRE: 10 18:15:01 -3216.826326* 0.0003 FIRE: 11 18:15:01 -3216.826326* 0.0003 FIRE: 12 18:15:01 -3216.826326* 0.0003 FIRE: 13 18:15:01 -3216.826326* 0.0002 FIRE: 14 18:15:01 -3216.826326* 0.0002 FIRE: 15 18:15:01 -3216.826326* 0.0002 FIRE: 16 18:15:01 -3216.826326* 0.0002 FIRE: 17 18:15:01 -3216.826326* 0.0002 FIRE: 18 18:15:01 -3216.826326* 0.0001 FIRE: 19 18:15:01 -3216.826326* 0.0001 FIRE: 20 18:15:01 -3216.826326* 0.0000 Optimization terminated successfully. Current function value: 2.743679 Iterations: 186 Function evaluations: 447 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 2.7436793819174454 Vacancy Formation Energy (unrelaxed): 2.9765879363480963 Unrelaxed Cell Volume: 7779.6481074433905 Relaxed Cell Volume: 7769.891975641925 Relaxation Volume: 9.756131801465926 Relaxed Cell Vector: [19.806366833313877, 1.4239801155722961e-07, 19.806367616563293, 1.4119397876852626e-05, 2.3290047938572236e-07, 19.806367032143594] Unrelaxed Cell Vector: [19.814661204814907, 0.0, 19.814661204814907, 0.0, 0.0, 19.814661204814907] Relaxed Cell: [[1.98063668e+01 0.00000000e+00 0.00000000e+00] [1.42398012e-07 1.98063676e+01 0.00000000e+00] [1.41193979e-05 2.32900479e-07 1.98063670e+01]] Unrelaxed Cell: [[19.8146612 0. 0. ] [ 0. 19.8146612 0. ] [ 0. 0. 19.8146612]] Supercell Size: 7 Unrelaxed Cell: [[23.11710474 0. 0. ] [ 0. 23.11710474 0. ] [ 0. 0. 23.11710474]] Unrelaxed Cell Vector: [23.117104738950726, 0.0, 23.117104738950726, 0.0, 0.0, 23.117104738950726] Unrelaxed Cell Energy: -5124.420008913255 Energy of Unrelaxed Cell With Vacancy: -5124.420008913255 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:15:04 -5113.973421* 0.4251 FIRE: 1 18:15:04 -5113.991143* 0.4053 FIRE: 2 18:15:04 -5114.023473* 0.3667 FIRE: 3 18:15:04 -5114.064778* 0.3111 FIRE: 4 18:15:04 -5114.108030* 0.2415 FIRE: 5 18:15:04 -5114.146230* 0.1623 FIRE: 6 18:15:04 -5114.173892* 0.0792 FIRE: 7 18:15:04 -5114.188319* 0.0423 FIRE: 8 18:15:04 -5114.190139* 0.0728 FIRE: 9 18:15:04 -5114.190460* 0.0715 FIRE: 10 18:15:04 -5114.191079* 0.0689 FIRE: 11 18:15:04 -5114.191957* 0.0650 FIRE: 12 18:15:04 -5114.193033* 0.0599 FIRE: 13 18:15:04 -5114.194239* 0.0538 FIRE: 14 18:15:04 -5114.195497* 0.0467 FIRE: 15 18:15:04 -5114.196730* 0.0388 FIRE: 16 18:15:04 -5114.197978* 0.0293 FIRE: 17 18:15:04 -5114.199123* 0.0182 FIRE: 18 18:15:04 -5114.200025* 0.0085 FIRE: 19 18:15:04 -5114.200562* 0.0095 FIRE: 20 18:15:04 -5114.200705* 0.0190 FIRE: 21 18:15:04 -5114.200723* 0.0188 FIRE: 22 18:15:04 -5114.200757* 0.0184 FIRE: 23 18:15:04 -5114.200805* 0.0177 FIRE: 24 18:15:04 -5114.200867* 0.0168 FIRE: 25 18:15:04 -5114.200938* 0.0157 FIRE: 26 18:15:04 -5114.201015* 0.0145 FIRE: 27 18:15:04 -5114.201095* 0.0131 FIRE: 28 18:15:04 -5114.201182* 0.0113 FIRE: 29 18:15:04 -5114.201271* 0.0093 FIRE: 30 18:15:04 -5114.201357* 0.0069 FIRE: 31 18:15:04 -5114.201432* 0.0042 FIRE: 32 18:15:04 -5114.201488* 0.0028 FIRE: 33 18:15:04 -5114.201526* 0.0043 FIRE: 34 18:15:04 -5114.201552* 0.0054 FIRE: 35 18:15:04 -5114.201576* 0.0058 FIRE: 36 18:15:04 -5114.201604* 0.0066 FIRE: 37 18:15:04 -5114.201635* 0.0065 FIRE: 38 18:15:04 -5114.201654* 0.0052 FIRE: 39 18:15:04 -5114.201656* 0.0051 FIRE: 40 18:15:04 -5114.201659* 0.0049 FIRE: 41 18:15:04 -5114.201664* 0.0046 FIRE: 42 18:15:04 -5114.201670* 0.0042 FIRE: 43 18:15:04 -5114.201677* 0.0037 FIRE: 44 18:15:04 -5114.201683* 0.0031 FIRE: 45 18:15:04 -5114.201689* 0.0025 FIRE: 46 18:15:04 -5114.201694* 0.0017 FIRE: 47 18:15:04 -5114.201698* 0.0009 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.744162 Iterations: 305 Function evaluations: 582 Current VFE: 2.7441624210769078 Energy of Supercell: -5124.420008913255 Unrelaxed Cell Volume: 12353.793059505015 Current Relaxed Cell Volume: 12344.037495293554 Current Relaxation Volume: 9.755564211460296 Current Cell: [[2.31110181e+01 0.00000000e+00 0.00000000e+00] [1.70982057e-05 2.31110181e+01 0.00000000e+00] [4.23594932e-05 3.27334207e-05 2.31110180e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:15:08 -5114.205846* 0.0014 FIRE: 1 18:15:08 -5114.205847* 0.0013 FIRE: 2 18:15:08 -5114.205848* 0.0012 FIRE: 3 18:15:08 -5114.205849* 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.744160 Iterations: 213 Function evaluations: 436 Current VFE: 2.7441603530705834 Energy of Supercell: -5124.420008913255 Unrelaxed Cell Volume: 12353.793059505015 Current Relaxed Cell Volume: 12344.035770946986 Current Relaxation Volume: 9.75728855802845 Current Cell: [[ 2.31110162e+01 0.00000000e+00 0.00000000e+00] [ 1.90047697e-05 2.31110179e+01 0.00000000e+00] [ 7.06951737e-06 -5.36552536e-06 2.31110170e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:15:12 -5114.205849* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.744160 Iterations: 181 Function evaluations: 374 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:15:15 -5114.205849* 0.0009 FIRE: 1 18:15:15 -5114.205849* 0.0009 FIRE: 2 18:15:15 -5114.205849* 0.0008 FIRE: 3 18:15:15 -5114.205850* 0.0006 FIRE: 4 18:15:15 -5114.205850* 0.0005 FIRE: 5 18:15:15 -5114.205851* 0.0003 FIRE: 6 18:15:15 -5114.205851* 0.0002 FIRE: 7 18:15:15 -5114.205852* 0.0001 FIRE: 8 18:15:15 -5114.205852* 0.0003 FIRE: 9 18:15:15 -5114.205852* 0.0004 FIRE: 10 18:15:15 -5114.205852* 0.0004 FIRE: 11 18:15:15 -5114.205852* 0.0004 FIRE: 12 18:15:15 -5114.205852* 0.0004 FIRE: 13 18:15:15 -5114.205852* 0.0003 FIRE: 14 18:15:15 -5114.205852* 0.0003 FIRE: 15 18:15:15 -5114.205852* 0.0003 FIRE: 16 18:15:15 -5114.205852* 0.0002 FIRE: 17 18:15:15 -5114.205852* 0.0002 FIRE: 18 18:15:15 -5114.205852* 0.0001 FIRE: 19 18:15:15 -5114.205852* 0.0000 FIRE: 20 18:15:15 -5114.205852* 0.0000 Optimization terminated successfully. Current function value: 2.744157 Iterations: 217 Function evaluations: 486 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 2.744156708934497 Vacancy Formation Energy (unrelaxed): 2.97658793635037 Unrelaxed Cell Volume: 12353.793059505015 Relaxed Cell Volume: 12344.035770946986 Relaxation Volume: 9.75728855802845 Relaxed Cell Vector: [23.111014684532325, 1.4888077434430858e-06, 23.111014174582195, 8.80662820693818e-06, -8.341412013408195e-06, 23.11101417294737] Unrelaxed Cell Vector: [23.117104738950726, 0.0, 23.117104738950726, 0.0, 0.0, 23.117104738950726] Relaxed Cell: [[ 2.31110147e+01 0.00000000e+00 0.00000000e+00] [ 1.48880774e-06 2.31110142e+01 0.00000000e+00] [ 8.80662821e-06 -8.34141201e-06 2.31110142e+01]] Unrelaxed Cell: [[23.11710474 0. 0. ] [ 0. 23.11710474 0. ] [ 0. 0. 23.11710474]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [2.97658793634605, 2.9765879363480963, 2.97658793635037] Formation Energy By Size: [2.74259942250751, 2.7436793819174454, 2.744156708934497] Relaxation Volume By Size: [9.770047858048201, 9.756131801465926, 9.75728855802845] [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: [2.97658794 2.97658794] Fitting Results: (array([ 2.97658794e+00, -6.07284154e-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: [2.74259942 2.74367938] Fitting Results: (array([ 2.74516284, -0.32042752]), 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: [9.77004786 9.7561318 ] Fitting Results: (array([9.73701634, 4.12893987]), 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: [2.97658794 2.97658794] Fitting Results: (array([ 2.97658794e+00, -1.32702106e-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: [2.74367938 2.74415671] Fitting Results: (array([ 2.74496854, -0.2784583 ]), 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: [9.7561318 9.75728856] Fitting Results: (array([ 9.75925596, -0.67481717]), 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: [2.97658794 2.97658794 2.97658794] Fitting Results: (array([ 2.97658794e+00, -8.16029693e-10]), array([4.2993708e-25]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.74259942 2.74367938 2.74415671] Fitting Results: (array([ 2.74507574, -0.30824536]), array([1.46432842e-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: [9.77004786 9.7561318 9.75728856] Fitting Results: (array([9.7469863 , 2.73458217]), array([1.91839842e-05]), 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: [2.97658794 2.97658794 2.97658794] Fitting Results: (array([ 2.97658794e+00, -5.18338235e-09, 1.86180849e-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: [2.74259942 2.74367938 2.74415671] Fitting Results: (array([ 2.74476484, -0.05336578, -1.08655522]), 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: [9.77004786 9.7561318 9.75728856] Fitting Results: (array([ 9.78257168, -26.43869477, 124.36608427]), 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: [2.97658794 2.97658794 2.97658794] Fitting Results: (array([ 2.97658794e+00, -3.08586674e-09, 4.36455646e-08]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [2.74259942 2.74367938 2.74415671] Fitting Results: (array([ 2.74482073, -0.17577721, -2.54716401]), 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: [9.77004786 9.7561318 9.75728856] Fitting Results: (array([ 9.77617392, -12.42759725, 291.54598798]), 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: [2.97658794 2.97658794 2.97658794] Fitting Results: (array([ 2.97658794e+00, -2.39358044e-09, 1.41436571e-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: [2.74259942 2.74367938 2.74415671] Fitting Results: (array([ 2.74485713, -0.21617918, -8.25426702]), 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: [9.77004786 9.7561318 9.75728856] Fitting Results: (array([ 9.77200803, -7.80322616, 944.77560894]), 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: [[2.976587936350908, 2.976587936354239], [2.976587936352401], [2.9765879363577263], [2.9765879363567698], [2.976587936356147]] Formation Energy Fits By Size: [[2.7451628426453794, 2.7449685407115303], [2.745075737560241], [2.7447648370712048], [2.7448207327045964], [2.744857129052214]] Relaxation Volume Fits By Size: [[9.737016339127639, 9.759255955016679], [9.746986304928296], [9.782571681351964], [9.776173919930471], [9.772008028347555]] [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" 2.976587936354239 "source-unit" "eV" "source-std-uncert-value" 3.6441360862243843e-06 } "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" 3.302443534135818 "source-unit" "angstrom" } "host-b" { "source-value" 3.302443534135818 "source-unit" "angstrom" } "host-c" { "source-value" 3.302443534135818 "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" 7.470000012993168 "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" 3.302443534135818 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.302443534135818 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.302443534135818 "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" 2.7449685407115303 "source-unit" "eV" "source-std-uncert-value" 0.00020373623342371242 } "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" 3.302443534135818 "source-unit" "angstrom" } "host-b" { "source-value" 3.302443534135818 "source-unit" "angstrom" } "host-c" { "source-value" 3.302443534135818 "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" 7.470000012993168 "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" 3.302443534135818 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.302443534135818 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.302443534135818 "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" 9.759255955016679 "source-unit" "angstrom^3" "source-std-uncert-value" 0.023703517782905557 } "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" 3.302443534135818 "source-unit" "angstrom" } "host-b" { "source-value" 3.302443534135818 "source-unit" "angstrom" } "host-c" { "source-value" 3.302443534135818 "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" ] } } ]