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_FellingerParkWilkins_2010_Nb__MO_102133002179_005 [3.307898890972138] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[16.53949445 0. 0. ] [ 0. 16.53949445 0. ] [ 0. 0. 16.53949445]] Unrelaxed Cell Vector: [16.53949445486069, 0.0, 16.53949445486069, 0.0, 0.0, 16.53949445486069] Unrelaxed Cell Energy: -1772.8082450136362 Energy of Unrelaxed Cell With Vacancy: -1772.8082450136362 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:55 -1762.516056* 0.2271 FIRE: 1 19:09:55 -1762.523217* 0.2185 FIRE: 2 19:09:55 -1762.536378* 0.2013 FIRE: 3 19:09:55 -1762.553441* 0.1756 FIRE: 4 19:09:55 -1762.571768* 0.1414 FIRE: 5 19:09:55 -1762.588669* 0.0997 FIRE: 6 19:09:55 -1762.601896* 0.0523 FIRE: 7 19:09:55 -1762.610064* 0.0409 FIRE: 8 19:09:55 -1762.612996* 0.0449 FIRE: 9 19:09:55 -1762.613145* 0.0438 FIRE: 10 19:09:55 -1762.613430* 0.0417 FIRE: 11 19:09:55 -1762.613824* 0.0386 FIRE: 12 19:09:55 -1762.614292* 0.0346 FIRE: 13 19:09:55 -1762.614793* 0.0297 FIRE: 14 19:09:55 -1762.615286* 0.0242 FIRE: 15 19:09:55 -1762.615729* 0.0181 FIRE: 16 19:09:55 -1762.616123* 0.0142 FIRE: 17 19:09:55 -1762.616412* 0.0100 FIRE: 18 19:09:55 -1762.616554* 0.0077 FIRE: 19 19:09:55 -1762.616549* 0.0127 FIRE: 20 19:09:55 -1762.616556* 0.0126 FIRE: 21 19:09:55 -1762.616570* 0.0123 FIRE: 22 19:09:55 -1762.616590* 0.0118 FIRE: 23 19:09:55 -1762.616615* 0.0112 FIRE: 24 19:09:55 -1762.616644* 0.0104 FIRE: 25 19:09:55 -1762.616674* 0.0095 FIRE: 26 19:09:55 -1762.616704* 0.0085 FIRE: 27 19:09:55 -1762.616737* 0.0073 FIRE: 28 19:09:55 -1762.616768* 0.0058 FIRE: 29 19:09:55 -1762.616794* 0.0041 FIRE: 30 19:09:55 -1762.616812* 0.0027 FIRE: 31 19:09:55 -1762.616820* 0.0023 FIRE: 32 19:09:55 -1762.616818* 0.0025 FIRE: 33 19:09:55 -1762.616818* 0.0025 FIRE: 34 19:09:55 -1762.616819* 0.0025 FIRE: 35 19:09:55 -1762.616821* 0.0024 FIRE: 36 19:09:55 -1762.616823* 0.0024 FIRE: 37 19:09:55 -1762.616826* 0.0023 FIRE: 38 19:09:55 -1762.616828* 0.0023 FIRE: 39 19:09:55 -1762.616831* 0.0022 FIRE: 40 19:09:55 -1762.616834* 0.0021 FIRE: 41 19:09:55 -1762.616838* 0.0020 FIRE: 42 19:09:55 -1762.616841* 0.0019 FIRE: 43 19:09:55 -1762.616844* 0.0017 FIRE: 44 19:09:55 -1762.616846* 0.0014 FIRE: 45 19:09:55 -1762.616848* 0.0011 FIRE: 46 19:09:55 -1762.616848* 0.0010 FIRE: 47 19:09:55 -1762.616848* 0.0010 FIRE: 48 19:09:55 -1762.616848* 0.0010 FIRE: 49 19:09:55 -1762.616849* 0.0010 Relaxation Completed. Steps: 49 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.095519 Iterations: 386 Function evaluations: 700 Current VFE: 3.0955192092314974 Energy of Supercell: -1772.8082450136362 Unrelaxed Cell Volume: 4524.459368303647 Current Relaxed Cell Volume: 4517.975594121196 Current Relaxation Volume: 6.4837741824512705 Current Cell: [[1.65315903e+01 0.00000000e+00 0.00000000e+00] [9.39976992e-05 1.65315901e+01 0.00000000e+00] [5.51643387e-05 3.95282143e-05 1.65315898e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:02 -1762.621493* 0.0045 FIRE: 1 19:10:02 -1762.621495* 0.0041 FIRE: 2 19:10:02 -1762.621498* 0.0034 FIRE: 3 19:10:02 -1762.621502* 0.0024 FIRE: 4 19:10:02 -1762.621505* 0.0012 FIRE: 5 19:10:02 -1762.621506* 0.0006 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.095506 Iterations: 338 Function evaluations: 616 Current VFE: 3.0955061010918143 Energy of Supercell: -1772.8082450136362 Unrelaxed Cell Volume: 4524.459368303647 Current Relaxed Cell Volume: 4517.960080782529 Current Relaxation Volume: 6.499287521118276 Current Cell: [[ 1.65315710e+01 0.00000000e+00 0.00000000e+00] [ 1.66846342e-06 1.65315711e+01 0.00000000e+00] [ 1.46656423e-06 -2.24919266e-06 1.65315712e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:06 -1762.621506* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.095506 Iterations: 110 Function evaluations: 279 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:09 -1762.621506* 0.0006 FIRE: 1 19:10:09 -1762.621506* 0.0005 FIRE: 2 19:10:09 -1762.621506* 0.0005 FIRE: 3 19:10:09 -1762.621506* 0.0003 FIRE: 4 19:10:09 -1762.621506* 0.0002 FIRE: 5 19:10:09 -1762.621507* 0.0002 FIRE: 6 19:10:09 -1762.621507* 0.0002 FIRE: 7 19:10:09 -1762.621507* 0.0002 FIRE: 8 19:10:09 -1762.621507* 0.0002 FIRE: 9 19:10:09 -1762.621507* 0.0002 FIRE: 10 19:10:09 -1762.621507* 0.0002 FIRE: 11 19:10:09 -1762.621507* 0.0001 FIRE: 12 19:10:09 -1762.621507* 0.0001 FIRE: 13 19:10:09 -1762.621507* 0.0001 FIRE: 14 19:10:09 -1762.621507* 0.0001 FIRE: 15 19:10:09 -1762.621507* 0.0000 FIRE: 16 19:10:09 -1762.621507* 0.0000 FIRE: 17 19:10:09 -1762.621507* 0.0000 FIRE: 18 19:10:09 -1762.621507* 0.0000 FIRE: 19 19:10:09 -1762.621507* 0.0000 FIRE: 20 19:10:09 -1762.621507* 0.0000 Optimization terminated successfully. Current function value: 3.095505 Iterations: 180 Function evaluations: 424 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 3.0955053641087034 Vacancy Formation Energy (unrelaxed): 3.200955576896149 Unrelaxed Cell Volume: 4524.459368303647 Relaxed Cell Volume: 4517.960080782529 Relaxation Volume: 6.499287521118276 Relaxed Cell Vector: [16.531568540237323, 1.7023509589693811e-06, 16.531569242913058, 1.4792798387326065e-06, -2.232943876116342e-06, 16.531568651317414] Unrelaxed Cell Vector: [16.53949445486069, 0.0, 16.53949445486069, 0.0, 0.0, 16.53949445486069] Relaxed Cell: [[ 1.65315685e+01 0.00000000e+00 0.00000000e+00] [ 1.70235096e-06 1.65315692e+01 0.00000000e+00] [ 1.47927984e-06 -2.23294388e-06 1.65315687e+01]] Unrelaxed Cell: [[16.53949445 0. 0. ] [ 0. 16.53949445 0. ] [ 0. 0. 16.53949445]] Supercell Size: 6 Unrelaxed Cell: [[19.84739335 0. 0. ] [ 0. 19.84739335 0. ] [ 0. 0. 19.84739335]] Unrelaxed Cell Vector: [19.847393345832828, 0.0, 19.847393345832828, 0.0, 0.0, 19.847393345832828] Unrelaxed Cell Energy: -3063.412647383261 Energy of Unrelaxed Cell With Vacancy: -3063.412647383261 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:14 -3053.120459* 0.2271 FIRE: 1 19:10:14 -3053.127620* 0.2185 FIRE: 2 19:10:14 -3053.140781* 0.2013 FIRE: 3 19:10:14 -3053.157844* 0.1756 FIRE: 4 19:10:14 -3053.176175* 0.1414 FIRE: 5 19:10:14 -3053.193096* 0.0997 FIRE: 6 19:10:14 -3053.206394* 0.0523 FIRE: 7 19:10:14 -3053.214763* 0.0410 FIRE: 8 19:10:14 -3053.218208* 0.0448 FIRE: 9 19:10:14 -3053.218385* 0.0437 FIRE: 10 19:10:14 -3053.218723* 0.0415 FIRE: 11 19:10:14 -3053.219196* 0.0384 FIRE: 12 19:10:14 -3053.219762* 0.0343 FIRE: 13 19:10:14 -3053.220377* 0.0294 FIRE: 14 19:10:14 -3053.220993* 0.0238 FIRE: 15 19:10:14 -3053.221563* 0.0180 FIRE: 16 19:10:14 -3053.222095* 0.0146 FIRE: 17 19:10:14 -3053.222524* 0.0106 FIRE: 18 19:10:14 -3053.222794* 0.0074 FIRE: 19 19:10:14 -3053.222892* 0.0136 FIRE: 20 19:10:14 -3053.222901* 0.0134 FIRE: 21 19:10:14 -3053.222918* 0.0131 FIRE: 22 19:10:14 -3053.222942* 0.0127 FIRE: 23 19:10:14 -3053.222973* 0.0121 FIRE: 24 19:10:14 -3053.223009* 0.0113 FIRE: 25 19:10:14 -3053.223049* 0.0105 FIRE: 26 19:10:14 -3053.223091* 0.0095 FIRE: 27 19:10:14 -3053.223137* 0.0083 FIRE: 28 19:10:14 -3053.223186* 0.0069 FIRE: 29 19:10:14 -3053.223236* 0.0053 FIRE: 30 19:10:14 -3053.223282* 0.0044 FIRE: 31 19:10:14 -3053.223322* 0.0041 FIRE: 32 19:10:14 -3053.223353* 0.0036 FIRE: 33 19:10:14 -3053.223378* 0.0033 FIRE: 34 19:10:14 -3053.223398* 0.0037 FIRE: 35 19:10:14 -3053.223415* 0.0044 FIRE: 36 19:10:14 -3053.223428* 0.0044 FIRE: 37 19:10:14 -3053.223432* 0.0035 FIRE: 38 19:10:14 -3053.223433* 0.0034 FIRE: 39 19:10:14 -3053.223435* 0.0033 FIRE: 40 19:10:14 -3053.223438* 0.0031 FIRE: 41 19:10:14 -3053.223442* 0.0028 FIRE: 42 19:10:14 -3053.223445* 0.0024 FIRE: 43 19:10:14 -3053.223449* 0.0020 FIRE: 44 19:10:14 -3053.223452* 0.0016 FIRE: 45 19:10:14 -3053.223455* 0.0011 FIRE: 46 19:10:14 -3053.223458* 0.0006 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.095282 Iterations: 272 Function evaluations: 532 Current VFE: 3.095282068873985 Energy of Supercell: -3063.412647383261 Unrelaxed Cell Volume: 7818.2657884286955 Current Relaxed Cell Volume: 7811.798776515921 Current Relaxation Volume: 6.467011912774069 Current Cell: [[ 1.98419193e+01 0.00000000e+00 0.00000000e+00] [-1.08630953e-05 1.98419187e+01 0.00000000e+00] [ 1.53557304e-05 1.01404688e-04 1.98419204e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:23 -3053.226132* 0.0019 FIRE: 1 19:10:23 -3053.226133* 0.0018 FIRE: 2 19:10:23 -3053.226135* 0.0017 FIRE: 3 19:10:23 -3053.226137* 0.0014 FIRE: 4 19:10:23 -3053.226139* 0.0011 FIRE: 5 19:10:23 -3053.226141* 0.0008 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.095274 Iterations: 187 Function evaluations: 396 Current VFE: 3.0952735565824696 Energy of Supercell: -3063.412647383261 Unrelaxed Cell Volume: 7818.2657884286955 Current Relaxed Cell Volume: 7811.788126972157 Current Relaxation Volume: 6.477661456538044 Current Cell: [[ 1.98419101e+01 0.00000000e+00 0.00000000e+00] [-1.02049371e-05 1.98419102e+01 0.00000000e+00] [ 2.88308149e-05 5.96968924e-06 1.98419110e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:30 -3053.226141* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.095274 Iterations: 176 Function evaluations: 369 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:35 -3053.226141* 0.0008 FIRE: 1 19:10:35 -3053.226141* 0.0008 FIRE: 2 19:10:35 -3053.226141* 0.0007 FIRE: 3 19:10:35 -3053.226142* 0.0007 FIRE: 4 19:10:35 -3053.226143* 0.0006 FIRE: 5 19:10:35 -3053.226143* 0.0005 FIRE: 6 19:10:35 -3053.226144* 0.0004 FIRE: 7 19:10:35 -3053.226144* 0.0003 FIRE: 8 19:10:35 -3053.226145* 0.0002 FIRE: 9 19:10:35 -3053.226145* 0.0001 FIRE: 10 19:10:35 -3053.226145* 0.0002 FIRE: 11 19:10:35 -3053.226145* 0.0002 FIRE: 12 19:10:35 -3053.226145* 0.0001 FIRE: 13 19:10:35 -3053.226145* 0.0001 FIRE: 14 19:10:35 -3053.226145* 0.0001 FIRE: 15 19:10:35 -3053.226145* 0.0001 FIRE: 16 19:10:35 -3053.226145* 0.0001 FIRE: 17 19:10:35 -3053.226145* 0.0001 FIRE: 18 19:10:35 -3053.226145* 0.0001 FIRE: 19 19:10:35 -3053.226145* 0.0001 FIRE: 20 19:10:35 -3053.226145* 0.0000 Optimization terminated successfully. Current function value: 3.095269 Iterations: 207 Function evaluations: 471 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 3.095269424320577 Vacancy Formation Energy (unrelaxed): 3.2009555768891005 Unrelaxed Cell Volume: 7818.2657884286955 Relaxed Cell Volume: 7811.788126972157 Relaxation Volume: 6.477661456538044 Relaxed Cell Vector: [19.841906615013247, -1.0517613100722292e-05, 19.841904206038258, 2.7323199906203454e-05, 6.170777442245803e-06, 19.84190433182426] Unrelaxed Cell Vector: [19.847393345832828, 0.0, 19.847393345832828, 0.0, 0.0, 19.847393345832828] Relaxed Cell: [[ 1.98419066e+01 0.00000000e+00 0.00000000e+00] [-1.05176131e-05 1.98419042e+01 0.00000000e+00] [ 2.73231999e-05 6.17077744e-06 1.98419043e+01]] Unrelaxed Cell: [[19.84739335 0. 0. ] [ 0. 19.84739335 0. ] [ 0. 0. 19.84739335]] Supercell Size: 7 Unrelaxed Cell: [[23.15529224 0. 0. ] [ 0. 23.15529224 0. ] [ 0. 0. 23.15529224]] Unrelaxed Cell Vector: [23.155292236804968, 0.0, 23.155292236804968, 0.0, 0.0, 23.155292236804968] Unrelaxed Cell Energy: -4864.585824316649 Energy of Unrelaxed Cell With Vacancy: -4864.585824316649 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:38 -4854.293636* 0.2271 FIRE: 1 19:10:38 -4854.300796* 0.2185 FIRE: 2 19:10:38 -4854.313958* 0.2013 FIRE: 3 19:10:38 -4854.331021* 0.1756 FIRE: 4 19:10:38 -4854.349352* 0.1414 FIRE: 5 19:10:38 -4854.366273* 0.0997 FIRE: 6 19:10:38 -4854.379575* 0.0523 FIRE: 7 19:10:38 -4854.387959* 0.0410 FIRE: 8 19:10:38 -4854.391468* 0.0448 FIRE: 9 19:10:38 -4854.391652* 0.0437 FIRE: 10 19:10:38 -4854.392005* 0.0415 FIRE: 11 19:10:38 -4854.392499* 0.0384 FIRE: 12 19:10:38 -4854.393096* 0.0343 FIRE: 13 19:10:38 -4854.393749* 0.0294 FIRE: 14 19:10:38 -4854.394412* 0.0238 FIRE: 15 19:10:38 -4854.395038* 0.0181 FIRE: 16 19:10:38 -4854.395642* 0.0147 FIRE: 17 19:10:38 -4854.396163* 0.0107 FIRE: 18 19:10:38 -4854.396543* 0.0073 FIRE: 19 19:10:38 -4854.396758* 0.0135 FIRE: 20 19:10:38 -4854.396837* 0.0194 FIRE: 21 19:10:38 -4854.396852* 0.0192 FIRE: 22 19:10:38 -4854.396881* 0.0186 FIRE: 23 19:10:38 -4854.396921* 0.0178 FIRE: 24 19:10:38 -4854.396972* 0.0168 FIRE: 25 19:10:38 -4854.397030* 0.0156 FIRE: 26 19:10:38 -4854.397093* 0.0141 FIRE: 27 19:10:38 -4854.397156* 0.0125 FIRE: 28 19:10:38 -4854.397223* 0.0105 FIRE: 29 19:10:38 -4854.397291* 0.0082 FIRE: 30 19:10:38 -4854.397353* 0.0055 FIRE: 31 19:10:38 -4854.397403* 0.0035 FIRE: 32 19:10:38 -4854.397440* 0.0036 FIRE: 33 19:10:38 -4854.397464* 0.0035 FIRE: 34 19:10:38 -4854.397481* 0.0055 FIRE: 35 19:10:38 -4854.397498* 0.0069 FIRE: 36 19:10:38 -4854.397517* 0.0073 FIRE: 37 19:10:38 -4854.397536* 0.0065 FIRE: 38 19:10:38 -4854.397546* 0.0045 FIRE: 39 19:10:38 -4854.397548* 0.0044 FIRE: 40 19:10:38 -4854.397553* 0.0042 FIRE: 41 19:10:38 -4854.397558* 0.0039 FIRE: 42 19:10:38 -4854.397565* 0.0036 FIRE: 43 19:10:38 -4854.397572* 0.0031 FIRE: 44 19:10:38 -4854.397578* 0.0026 FIRE: 45 19:10:38 -4854.397584* 0.0020 FIRE: 46 19:10:38 -4854.397588* 0.0013 FIRE: 47 19:10:38 -4854.397591* 0.0008 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.095316 Iterations: 330 Function evaluations: 627 Current VFE: 3.095315842859236 Energy of Supercell: -4864.585824316649 Unrelaxed Cell Volume: 12415.1165066252 Current Relaxed Cell Volume: 12408.649669240613 Current Relaxation Volume: 6.466837384587052 Current Cell: [[2.31512718e+01 0.00000000e+00 0.00000000e+00] [2.57271812e-05 2.31512703e+01 0.00000000e+00] [2.48607581e-05 7.95591215e-05 2.31512714e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:49 -4854.399275* 0.0016 FIRE: 1 19:10:49 -4854.399276* 0.0015 FIRE: 2 19:10:49 -4854.399277* 0.0014 FIRE: 3 19:10:49 -4854.399279* 0.0012 FIRE: 4 19:10:49 -4854.399280* 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.095311 Iterations: 301 Function evaluations: 568 Current VFE: 3.095311447612403 Energy of Supercell: -4864.585824316649 Unrelaxed Cell Volume: 12415.1165066252 Current Relaxed Cell Volume: 12408.642393171887 Current Relaxation Volume: 6.474113453312384 Current Cell: [[ 2.31512651e+01 0.00000000e+00 0.00000000e+00] [-7.39270194e-06 2.31512682e+01 0.00000000e+00] [ 1.74969387e-05 -2.35965718e-06 2.31512666e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:01 -4854.399280* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.095311 Iterations: 142 Function evaluations: 321 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:05 -4854.399280* 0.0009 FIRE: 1 19:11:05 -4854.399280* 0.0008 FIRE: 2 19:11:05 -4854.399280* 0.0008 FIRE: 3 19:11:05 -4854.399281* 0.0007 FIRE: 4 19:11:05 -4854.399282* 0.0006 FIRE: 5 19:11:05 -4854.399282* 0.0005 FIRE: 6 19:11:05 -4854.399283* 0.0004 FIRE: 7 19:11:05 -4854.399283* 0.0003 FIRE: 8 19:11:05 -4854.399284* 0.0002 FIRE: 9 19:11:05 -4854.399284* 0.0001 FIRE: 10 19:11:05 -4854.399284* 0.0001 FIRE: 11 19:11:05 -4854.399284* 0.0001 FIRE: 12 19:11:05 -4854.399284* 0.0001 FIRE: 13 19:11:05 -4854.399284* 0.0001 FIRE: 14 19:11:05 -4854.399284* 0.0001 FIRE: 15 19:11:05 -4854.399284* 0.0001 FIRE: 16 19:11:05 -4854.399284* 0.0001 FIRE: 17 19:11:05 -4854.399284* 0.0001 FIRE: 18 19:11:05 -4854.399284* 0.0001 FIRE: 19 19:11:05 -4854.399284* 0.0000 FIRE: 20 19:11:05 -4854.399284* 0.0000 Optimization terminated successfully. Current function value: 3.095307 Iterations: 193 Function evaluations: 442 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 3.0953070508967357 Vacancy Formation Energy (unrelaxed): 3.200955576886372 Unrelaxed Cell Volume: 12415.1165066252 Relaxed Cell Volume: 12408.642393171887 Relaxation Volume: 6.474113453312384 Relaxed Cell Vector: [23.151263964623467, -7.609537606564912e-06, 23.151263182991794, 1.716727044527116e-05, -2.426986439845671e-06, 23.15126305389126] Unrelaxed Cell Vector: [23.155292236804968, 0.0, 23.155292236804968, 0.0, 0.0, 23.155292236804968] Relaxed Cell: [[ 2.31512640e+01 0.00000000e+00 0.00000000e+00] [-7.60953761e-06 2.31512632e+01 0.00000000e+00] [ 1.71672704e-05 -2.42698644e-06 2.31512631e+01]] Unrelaxed Cell: [[23.15529224 0. 0. ] [ 0. 23.15529224 0. ] [ 0. 0. 23.15529224]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [3.200955576896149, 3.2009555768891005, 3.200955576886372] Formation Energy By Size: [3.0955053641087034, 3.095269424320577, 3.0953070508967357] Relaxation Volume By Size: [6.499287521118276, 6.477661456538044, 6.474113453312384] [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: [3.20095558 3.20095558] Fitting Results: (array([3.20095558e+00, 2.09111470e-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: [3.09550536 3.09526942] Fitting Results: (array([3.09494533, 0.07000411]), 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: [6.49928752 6.47766146] Fitting Results: (array([6.44795532, 6.41652466]), 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: [3.20095558 3.20095558] Fitting Results: (array([3.20095558e+00, 1.59154597e-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: [3.09526942 3.09530705] Fitting Results: (array([ 3.09537105, -0.02195022]), 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: [6.47766146 6.47411345] Fitting Results: (array([6.46807905, 2.06979892]), 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: [3.20095558 3.20095558 3.20095558] Fitting Results: (array([3.20095558e+00, 1.94642536e-09]), array([2.07648308e-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: [3.09550536 3.09526942 3.09530705] Fitting Results: (array([3.09513618, 0.04331308]), array([7.02944645e-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: [6.49928752 6.47766146 6.47411345] Fitting Results: (array([6.45697674, 5.15482669]), array([1.57072884e-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: [3.20095558 3.20095558 3.20095558] Fitting Results: (array([ 3.20095558e+00, -1.08872359e-09, 1.29388821e-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: [3.09550536 3.09526942 3.09530705] Fitting Results: (array([ 3.09581736, -0.51512673, 2.38063667]), 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: [6.49928752 6.47766146 6.47411345] Fitting Results: (array([ 6.48917651, -21.24289342, 112.53384703]), 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: [3.20095558 3.20095558 3.20095558] Fitting Results: (array([3.20095558e+00, 3.68972371e-10, 3.03320570e-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: [3.09550536 3.09526942 3.09530705] Fitting Results: (array([ 3.09569489, -0.24692393, 5.58082274]), 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: [6.49928752 6.47766146 6.47411345] Fitting Results: (array([ 6.48338744, -8.56481713, 263.80819019]), 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: [3.20095558 3.20095558 3.20095558] Fitting Results: (array([3.20095558e+00, 8.50085806e-10, 9.82931983e-08]), 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: [3.09550536 3.09526942 3.09530705] Fitting Results: (array([ 3.09561515, -0.15840343, 18.08505491]), 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: [6.49928752 6.47766146 6.47411345] Fitting Results: (array([ 6.47961789, -4.38041049, 854.88929298]), 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: [[3.2009555768794193, 3.200955576881732], [3.2009555768804563], [3.2009555768841564], [3.200955576883492], [3.20095557688306]] Formation Energy Fits By Size: [[3.094945331205019, 3.0953710457034314], [3.0951361779809345], [3.095817359290477], [3.09569489225651], [3.09561514805344]] Relaxation Volume Fits By Size: [[6.447955323872891, 6.468079054125433], [6.456976743280519], [6.489176513261168], [6.4833874373297915], [6.479617890279419]] [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" 3.200955576881732 "source-unit" "eV" "source-std-uncert-value" 4.396715667099429e-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" 3.307898890972138 "source-unit" "angstrom" } "host-b" { "source-value" 3.307898890972138 "source-unit" "angstrom" } "host-c" { "source-value" 3.307898890972138 "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" 7.0912329800538085 "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" 3.307898890972138 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.307898890972138 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.307898890972138 "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" 3.0953710457034314 "source-unit" "eV" "source-std-uncert-value" 0.0004463352429400742 } "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" 3.307898890972138 "source-unit" "angstrom" } "host-b" { "source-value" 3.307898890972138 "source-unit" "angstrom" } "host-c" { "source-value" 3.307898890972138 "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" 7.0912329800538085 "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" 3.307898890972138 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.307898890972138 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.307898890972138 "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" 6.468079054125433 "source-unit" "angstrom^3" "source-std-uncert-value" 0.021717658441934694 } "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" 3.307898890972138 "source-unit" "angstrom" } "host-b" { "source-value" 3.307898890972138 "source-unit" "angstrom" } "host-c" { "source-value" 3.307898890972138 "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" ] } } ]