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_MagneticCubic_DerletNguyenDudarev_2007_Nb__MO_218026715338_002 [3.300799943506718] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[16.50399972 0. 0. ] [ 0. 16.50399972 0. ] [ 0. 0. 16.50399972]] Unrelaxed Cell Vector: [16.503999717533592, 0.0, 16.503999717533592, 0.0, 0.0, 16.503999717533592] Unrelaxed Cell Energy: -1892.5000115901253 Energy of Unrelaxed Cell With Vacancy: -1892.5000115901253 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:10 -1881.861970* 0.2214 FIRE: 1 19:09:10 -1881.868531* 0.2156 FIRE: 2 19:09:10 -1881.880820* 0.2014 FIRE: 3 19:09:10 -1881.896971* 0.1737 FIRE: 4 19:09:10 -1881.913872* 0.1268 FIRE: 5 19:09:10 -1881.927386* 0.0612 FIRE: 6 19:09:10 -1881.934498* 0.0372 FIRE: 7 19:09:10 -1881.935459* 0.0477 FIRE: 8 19:09:10 -1881.935592* 0.0467 FIRE: 9 19:09:10 -1881.935847* 0.0449 FIRE: 10 19:09:10 -1881.936202* 0.0421 FIRE: 11 19:09:10 -1881.936624* 0.0384 FIRE: 12 19:09:10 -1881.937080* 0.0340 FIRE: 13 19:09:10 -1881.937530* 0.0289 FIRE: 14 19:09:10 -1881.937938* 0.0232 FIRE: 15 19:09:10 -1881.938304* 0.0163 FIRE: 16 19:09:10 -1881.938573* 0.0094 FIRE: 17 19:09:10 -1881.938696* 0.0084 FIRE: 18 19:09:10 -1881.938665* 0.0092 FIRE: 19 19:09:10 -1881.938671* 0.0091 FIRE: 20 19:09:10 -1881.938681* 0.0089 FIRE: 21 19:09:10 -1881.938697* 0.0086 FIRE: 22 19:09:10 -1881.938715* 0.0082 FIRE: 23 19:09:10 -1881.938737* 0.0077 FIRE: 24 19:09:10 -1881.938759* 0.0071 FIRE: 25 19:09:10 -1881.938782* 0.0064 FIRE: 26 19:09:10 -1881.938806* 0.0056 FIRE: 27 19:09:10 -1881.938829* 0.0045 FIRE: 28 19:09:10 -1881.938848* 0.0033 FIRE: 29 19:09:10 -1881.938861* 0.0021 FIRE: 30 19:09:10 -1881.938864* 0.0035 FIRE: 31 19:09:10 -1881.938864* 0.0035 FIRE: 32 19:09:10 -1881.938865* 0.0034 FIRE: 33 19:09:10 -1881.938865* 0.0033 FIRE: 34 19:09:10 -1881.938866* 0.0031 FIRE: 35 19:09:10 -1881.938867* 0.0030 FIRE: 36 19:09:10 -1881.938867* 0.0028 FIRE: 37 19:09:10 -1881.938868* 0.0025 FIRE: 38 19:09:10 -1881.938869* 0.0022 FIRE: 39 19:09:10 -1881.938870* 0.0019 FIRE: 40 19:09:10 -1881.938872* 0.0015 FIRE: 41 19:09:10 -1881.938873* 0.0011 FIRE: 42 19:09:10 -1881.938874* 0.0009 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.989273 Iterations: 264 Function evaluations: 511 Current VFE: 2.9892727179465055 Energy of Supercell: -1892.5000115901253 Unrelaxed Cell Volume: 4495.392561247695 Current Relaxed Cell Volume: 4491.543656852263 Current Relaxation Volume: 3.848904395432328 Current Cell: [[1.64992885e+01 0.00000000e+00 0.00000000e+00] [1.23635663e-05 1.64992883e+01 0.00000000e+00] [2.05911799e-05 1.11679074e-04 1.64992877e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:12 -1881.940739* 0.0043 FIRE: 1 19:09:12 -1881.940741* 0.0039 FIRE: 2 19:09:12 -1881.940745* 0.0030 FIRE: 3 19:09:12 -1881.940749* 0.0019 FIRE: 4 19:09:12 -1881.940752* 0.0007 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.989260 Iterations: 195 Function evaluations: 407 Current VFE: 2.9892599435927423 Energy of Supercell: -1892.5000115901253 Unrelaxed Cell Volume: 4495.392561247695 Current Relaxed Cell Volume: 4491.518836688001 Current Relaxation Volume: 3.873724559693983 Current Cell: [[1.64992582e+01 0.00000000e+00 0.00000000e+00] [1.65290914e-05 1.64992575e+01 0.00000000e+00] [2.72426504e-05 3.61920635e-06 1.64992577e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:13 -1881.940752* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.989260 Iterations: 174 Function evaluations: 372 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:15 -1881.940752* 0.0007 FIRE: 1 19:09:15 -1881.940752* 0.0006 FIRE: 2 19:09:15 -1881.940752* 0.0006 FIRE: 3 19:09:15 -1881.940753* 0.0005 FIRE: 4 19:09:15 -1881.940753* 0.0004 FIRE: 5 19:09:15 -1881.940753* 0.0003 FIRE: 6 19:09:15 -1881.940754* 0.0002 FIRE: 7 19:09:15 -1881.940754* 0.0002 FIRE: 8 19:09:15 -1881.940754* 0.0002 FIRE: 9 19:09:15 -1881.940754* 0.0002 FIRE: 10 19:09:15 -1881.940754* 0.0002 FIRE: 11 19:09:15 -1881.940754* 0.0002 FIRE: 12 19:09:15 -1881.940754* 0.0001 FIRE: 13 19:09:15 -1881.940754* 0.0001 FIRE: 14 19:09:15 -1881.940754* 0.0001 FIRE: 15 19:09:15 -1881.940754* 0.0001 FIRE: 16 19:09:15 -1881.940754* 0.0001 FIRE: 17 19:09:15 -1881.940754* 0.0001 FIRE: 18 19:09:15 -1881.940754* 0.0001 FIRE: 19 19:09:15 -1881.940754* 0.0001 FIRE: 20 19:09:15 -1881.940754* 0.0001 Optimization terminated successfully. Current function value: 2.989258 Iterations: 212 Function evaluations: 475 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 2.9892578227481863 Vacancy Formation Energy (unrelaxed): 3.068041429832874 Unrelaxed Cell Volume: 4495.392561247695 Relaxed Cell Volume: 4491.518836688001 Relaxation Volume: 3.873724559693983 Relaxed Cell Vector: [16.499245267511224, 1.6457636959627954e-05, 16.499245561303358, 2.7011811956891675e-05, 3.7346790413065134e-06, 16.49924500063645] Unrelaxed Cell Vector: [16.503999717533592, 0.0, 16.503999717533592, 0.0, 0.0, 16.503999717533592] Relaxed Cell: [[1.64992453e+01 0.00000000e+00 0.00000000e+00] [1.64576370e-05 1.64992456e+01 0.00000000e+00] [2.70118120e-05 3.73467904e-06 1.64992450e+01]] Unrelaxed Cell: [[16.50399972 0. 0. ] [ 0. 16.50399972 0. ] [ 0. 0. 16.50399972]] Supercell Size: 6 Unrelaxed Cell: [[19.80479966 0. 0. ] [ 0. 19.80479966 0. ] [ 0. 0. 19.80479966]] Unrelaxed Cell Vector: [19.80479966104031, 0.0, 19.80479966104031, 0.0, 0.0, 19.80479966104031] Unrelaxed Cell Energy: -3270.2400200279917 Energy of Unrelaxed Cell With Vacancy: -3270.2400200279917 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:18 -3259.601979* 0.2214 FIRE: 1 19:09:18 -3259.608540* 0.2156 FIRE: 2 19:09:18 -3259.620829* 0.2014 FIRE: 3 19:09:18 -3259.636985* 0.1737 FIRE: 4 19:09:18 -3259.653901* 0.1268 FIRE: 5 19:09:18 -3259.667462* 0.0611 FIRE: 6 19:09:18 -3259.674698* 0.0374 FIRE: 7 19:09:18 -3259.675933* 0.0476 FIRE: 8 19:09:18 -3259.676081* 0.0466 FIRE: 9 19:09:18 -3259.676365* 0.0447 FIRE: 10 19:09:18 -3259.676762* 0.0419 FIRE: 11 19:09:18 -3259.677239* 0.0382 FIRE: 12 19:09:18 -3259.677758* 0.0337 FIRE: 13 19:09:18 -3259.678279* 0.0286 FIRE: 14 19:09:18 -3259.678764* 0.0228 FIRE: 15 19:09:18 -3259.679216* 0.0159 FIRE: 16 19:09:18 -3259.679579* 0.0105 FIRE: 17 19:09:18 -3259.679794* 0.0099 FIRE: 18 19:09:18 -3259.679841* 0.0096 FIRE: 19 19:09:18 -3259.679847* 0.0095 FIRE: 20 19:09:18 -3259.679858* 0.0093 FIRE: 21 19:09:19 -3259.679875* 0.0090 FIRE: 22 19:09:19 -3259.679896* 0.0086 FIRE: 23 19:09:19 -3259.679920* 0.0081 FIRE: 24 19:09:19 -3259.679946* 0.0075 FIRE: 25 19:09:19 -3259.679973* 0.0069 FIRE: 26 19:09:19 -3259.680003* 0.0061 FIRE: 27 19:09:19 -3259.680034* 0.0051 FIRE: 28 19:09:19 -3259.680063* 0.0040 FIRE: 29 19:09:19 -3259.680089* 0.0030 FIRE: 30 19:09:19 -3259.680108* 0.0039 FIRE: 31 19:09:19 -3259.680121* 0.0044 FIRE: 32 19:09:19 -3259.680128* 0.0044 FIRE: 33 19:09:19 -3259.680133* 0.0039 FIRE: 34 19:09:19 -3259.680139* 0.0036 FIRE: 35 19:09:19 -3259.680146* 0.0039 FIRE: 36 19:09:19 -3259.680150* 0.0035 FIRE: 37 19:09:19 -3259.680151* 0.0034 FIRE: 38 19:09:19 -3259.680152* 0.0032 FIRE: 39 19:09:19 -3259.680155* 0.0030 FIRE: 40 19:09:19 -3259.680157* 0.0027 FIRE: 41 19:09:19 -3259.680160* 0.0024 FIRE: 42 19:09:19 -3259.680163* 0.0019 FIRE: 43 19:09:19 -3259.680166* 0.0015 FIRE: 44 19:09:19 -3259.680168* 0.0010 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.988792 Iterations: 252 Function evaluations: 489 Current VFE: 2.9887916209636387 Energy of Supercell: -3270.2400200279917 Unrelaxed Cell Volume: 7768.038345836009 Current Relaxed Cell Volume: 7764.18577871995 Current Relaxation Volume: 3.8525671160596175 Current Cell: [[1.98015253e+01 0.00000000e+00 0.00000000e+00] [3.85538507e-05 1.98015249e+01 0.00000000e+00] [2.94518202e-05 5.36060794e-05 1.98015250e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:26 -3259.681228* 0.0034 FIRE: 1 19:09:26 -3259.681230* 0.0031 FIRE: 2 19:09:26 -3259.681233* 0.0026 FIRE: 3 19:09:26 -3259.681236* 0.0019 FIRE: 4 19:09:27 -3259.681240* 0.0011 FIRE: 5 19:09:27 -3259.681242* 0.0011 FIRE: 6 19:09:27 -3259.681244* 0.0011 FIRE: 7 19:09:27 -3259.681245* 0.0009 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.988774 Iterations: 155 Function evaluations: 352 Current VFE: 2.9887744235020364 Energy of Supercell: -3270.2400200279917 Unrelaxed Cell Volume: 7768.038345836009 Current Relaxed Cell Volume: 7764.145302059884 Current Relaxation Volume: 3.8930437761255234 Current Cell: [[1.98014908e+01 0.00000000e+00 0.00000000e+00] [3.92597240e-05 1.98014903e+01 0.00000000e+00] [2.99047350e-05 5.29617857e-05 1.98014908e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:31 -3259.681246* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.988774 Iterations: 207 Function evaluations: 428 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:36 -3259.681246* 0.0009 FIRE: 1 19:09:36 -3259.681246* 0.0008 FIRE: 2 19:09:36 -3259.681246* 0.0006 FIRE: 3 19:09:36 -3259.681246* 0.0004 FIRE: 4 19:09:36 -3259.681247* 0.0002 FIRE: 5 19:09:36 -3259.681247* 0.0004 FIRE: 6 19:09:36 -3259.681247* 0.0005 FIRE: 7 19:09:36 -3259.681247* 0.0005 FIRE: 8 19:09:36 -3259.681247* 0.0005 FIRE: 9 19:09:36 -3259.681247* 0.0004 FIRE: 10 19:09:36 -3259.681247* 0.0004 FIRE: 11 19:09:36 -3259.681247* 0.0003 FIRE: 12 19:09:36 -3259.681247* 0.0002 FIRE: 13 19:09:36 -3259.681247* 0.0001 FIRE: 14 19:09:36 -3259.681247* 0.0001 FIRE: 15 19:09:36 -3259.681247* 0.0001 FIRE: 16 19:09:36 -3259.681247* 0.0002 FIRE: 17 19:09:36 -3259.681247* 0.0002 FIRE: 18 19:09:36 -3259.681247* 0.0001 FIRE: 19 19:09:36 -3259.681247* 0.0001 FIRE: 20 19:09:36 -3259.681247* 0.0001 Optimization terminated successfully. Current function value: 2.988773 Iterations: 258 Function evaluations: 552 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 2.9887730027121506 Vacancy Formation Energy (unrelaxed): 3.068041429823552 Unrelaxed Cell Volume: 7768.038345836009 Relaxed Cell Volume: 7764.145302059884 Relaxation Volume: 3.8930437761255234 Relaxed Cell Vector: [19.801490582292885, -1.6194146542910923e-06, 19.801491557894252, 1.680378588336961e-06, -8.69657340773182e-07, 19.801490813812165] Unrelaxed Cell Vector: [19.80479966104031, 0.0, 19.80479966104031, 0.0, 0.0, 19.80479966104031] Relaxed Cell: [[ 1.98014906e+01 0.00000000e+00 0.00000000e+00] [-1.61941465e-06 1.98014916e+01 0.00000000e+00] [ 1.68037859e-06 -8.69657341e-07 1.98014908e+01]] Unrelaxed Cell: [[19.80479966 0. 0. ] [ 0. 19.80479966 0. ] [ 0. 0. 19.80479966]] Supercell Size: 7 Unrelaxed Cell: [[23.1055996 0. 0. ] [ 0. 23.1055996 0. ] [ 0. 0. 23.1055996]] Unrelaxed Cell Vector: [23.105599604547027, 0.0, 23.105599604547027, 0.0, 0.0, 23.105599604547027] Unrelaxed Cell Energy: -5193.020031803736 Energy of Unrelaxed Cell With Vacancy: -5193.020031803736 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:42 -5182.381990* 0.2214 FIRE: 1 19:09:42 -5182.388551* 0.2156 FIRE: 2 19:09:42 -5182.400841* 0.2014 FIRE: 3 19:09:42 -5182.416997* 0.1737 FIRE: 4 19:09:42 -5182.433914* 0.1268 FIRE: 5 19:09:42 -5182.447479* 0.0611 FIRE: 6 19:09:42 -5182.454728* 0.0374 FIRE: 7 19:09:42 -5182.456000* 0.0476 FIRE: 8 19:09:42 -5182.456152* 0.0466 FIRE: 9 19:09:42 -5182.456443* 0.0447 FIRE: 10 19:09:42 -5182.456849* 0.0419 FIRE: 11 19:09:42 -5182.457340* 0.0382 FIRE: 12 19:09:42 -5182.457877* 0.0337 FIRE: 13 19:09:42 -5182.458420* 0.0286 FIRE: 14 19:09:42 -5182.458930* 0.0228 FIRE: 15 19:09:42 -5182.459416* 0.0159 FIRE: 16 19:09:42 -5182.459821* 0.0104 FIRE: 17 19:09:42 -5182.460092* 0.0099 FIRE: 18 19:09:42 -5182.460203* 0.0095 FIRE: 19 19:09:42 -5182.460210* 0.0094 FIRE: 20 19:09:42 -5182.460223* 0.0092 FIRE: 21 19:09:42 -5182.460242* 0.0089 FIRE: 22 19:09:42 -5182.460265* 0.0085 FIRE: 23 19:09:42 -5182.460293* 0.0080 FIRE: 24 19:09:43 -5182.460323* 0.0075 FIRE: 25 19:09:43 -5182.460355* 0.0069 FIRE: 26 19:09:43 -5182.460391* 0.0061 FIRE: 27 19:09:43 -5182.460429* 0.0052 FIRE: 28 19:09:43 -5182.460467* 0.0041 FIRE: 29 19:09:43 -5182.460504* 0.0039 FIRE: 30 19:09:43 -5182.460536* 0.0046 FIRE: 31 19:09:43 -5182.460563* 0.0051 FIRE: 32 19:09:43 -5182.460587* 0.0050 FIRE: 33 19:09:43 -5182.460610* 0.0044 FIRE: 34 19:09:43 -5182.460632* 0.0037 FIRE: 35 19:09:43 -5182.460653* 0.0032 FIRE: 36 19:09:43 -5182.460666* 0.0028 FIRE: 37 19:09:43 -5182.460661* 0.0034 FIRE: 38 19:09:43 -5182.460662* 0.0033 FIRE: 39 19:09:43 -5182.460664* 0.0031 FIRE: 40 19:09:43 -5182.460666* 0.0028 FIRE: 41 19:09:43 -5182.460668* 0.0024 FIRE: 42 19:09:43 -5182.460670* 0.0020 FIRE: 43 19:09:43 -5182.460673* 0.0015 FIRE: 44 19:09:43 -5182.460675* 0.0011 FIRE: 45 19:09:43 -5182.460677* 0.0012 FIRE: 46 19:09:43 -5182.460679* 0.0015 FIRE: 47 19:09:43 -5182.460681* 0.0016 FIRE: 48 19:09:43 -5182.460682* 0.0015 FIRE: 49 19:09:43 -5182.460683* 0.0011 FIRE: 50 19:09:43 -5182.460683* 0.0004 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.988678 Iterations: 271 Function evaluations: 528 Current VFE: 2.9886776256644225 Energy of Supercell: -5193.020031803736 Unrelaxed Cell Volume: 12335.357188063686 Current Relaxed Cell Volume: 12331.471522638542 Current Relaxation Volume: 3.885665425144907 Current Cell: [[ 2.31031743e+01 0.00000000e+00 0.00000000e+00] [-4.29130957e-07 2.31031724e+01 0.00000000e+00] [ 1.07915157e-04 1.12990862e-05 2.31031730e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:52 -5182.461354* 0.0022 FIRE: 1 19:09:52 -5182.461355* 0.0020 FIRE: 2 19:09:52 -5182.461356* 0.0016 FIRE: 3 19:09:52 -5182.461357* 0.0010 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.988675 Iterations: 196 Function evaluations: 411 Current VFE: 2.988674993060158 Energy of Supercell: -5193.020031803736 Unrelaxed Cell Volume: 12335.357188063686 Current Relaxed Cell Volume: 12331.463794038636 Current Relaxation Volume: 3.893394025049929 Current Cell: [[ 2.31031681e+01 0.00000000e+00 0.00000000e+00] [-4.60156011e-07 2.31031691e+01 0.00000000e+00] [ 3.17343023e-07 1.62087025e-05 2.31031681e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:56 -5182.461357* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.988675 Iterations: 118 Function evaluations: 293 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:01 -5182.461357* 0.0010 FIRE: 1 19:10:01 -5182.461357* 0.0009 FIRE: 2 19:10:01 -5182.461357* 0.0007 FIRE: 3 19:10:01 -5182.461358* 0.0005 FIRE: 4 19:10:01 -5182.461358* 0.0003 FIRE: 5 19:10:01 -5182.461358* 0.0002 FIRE: 6 19:10:01 -5182.461358* 0.0003 FIRE: 7 19:10:01 -5182.461358* 0.0003 FIRE: 8 19:10:01 -5182.461358* 0.0004 FIRE: 9 19:10:01 -5182.461358* 0.0004 FIRE: 10 19:10:01 -5182.461358* 0.0003 FIRE: 11 19:10:01 -5182.461358* 0.0003 FIRE: 12 19:10:01 -5182.461358* 0.0003 FIRE: 13 19:10:01 -5182.461358* 0.0002 FIRE: 14 19:10:01 -5182.461358* 0.0002 FIRE: 15 19:10:01 -5182.461358* 0.0001 FIRE: 16 19:10:01 -5182.461358* 0.0001 FIRE: 17 19:10:01 -5182.461358* 0.0000 FIRE: 18 19:10:01 -5182.461358* 0.0001 FIRE: 19 19:10:01 -5182.461358* 0.0001 FIRE: 20 19:10:01 -5182.461358* 0.0001 Optimization terminated successfully. Current function value: 2.988673 Iterations: 175 Function evaluations: 433 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 2.988673344118979 Vacancy Formation Energy (unrelaxed): 3.0680414298221876 Unrelaxed Cell Volume: 12335.357188063686 Relaxed Cell Volume: 12331.463794038636 Relaxation Volume: 3.893394025049929 Relaxed Cell Vector: [23.103162825063333, -4.74571519014658e-07, 23.10316095592733, 3.19225104694157e-07, 1.5973853063258553e-05, 23.103160320945875] Unrelaxed Cell Vector: [23.105599604547027, 0.0, 23.105599604547027, 0.0, 0.0, 23.105599604547027] Relaxed Cell: [[ 2.31031628e+01 0.00000000e+00 0.00000000e+00] [-4.74571519e-07 2.31031610e+01 0.00000000e+00] [ 3.19225105e-07 1.59738531e-05 2.31031603e+01]] Unrelaxed Cell: [[23.1055996 0. 0. ] [ 0. 23.1055996 0. ] [ 0. 0. 23.1055996]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [3.068041429832874, 3.068041429823552, 3.0680414298221876] Formation Energy By Size: [2.9892578227481863, 2.9887730027121506, 2.988673344118979] Relaxation Volume By Size: [3.873724559693983, 3.8930437761255234, 3.893394025049929] [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: [3.06804143 3.06804143] Fitting Results: (array([3.06804143e+00, 2.76585418e-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: [2.98925782 2.988773 ] Fitting Results: (array([2.98810704, 0.1438477 ]), 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: [3.87372456 3.89304378] Fitting Results: (array([ 3.91958116, -5.7320752 ]), 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: [3.06804143 3.06804143] Fitting Results: (array([3.06804143e+00, 7.95772988e-10]), 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: [2.988773 2.98867334] Fitting Results: (array([2.98850385, 0.05813784]), 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: [3.89304378 3.89339403] Fitting Results: (array([ 3.89398972, -0.20432474]), 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: [3.06804143 3.06804143 3.06804143] Fitting Results: (array([3.06804143e+00, 2.19418606e-09]), array([3.22701667e-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: [2.98925782 2.988773 2.98867334] Fitting Results: (array([2.98828493, 0.11896922]), array([6.10714639e-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: [3.87372456 3.89304378 3.89339403] Fitting Results: (array([ 3.90810858, -4.12756829]), array([2.54023328e-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: [3.06804143 3.06804143 3.06804143] Fitting Results: (array([ 3.06804143e+00, -9.77091621e-09, 5.10073969e-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: [2.98925782 2.988773 2.98867334] Fitting Results: (array([ 2.98891985, -0.40154785, 2.21897149]), 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: [3.87372456 3.89304378 3.89339403] Fitting Results: (array([ 3.86715999, 29.44252987, -143.10979412]), 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: [3.06804143 3.06804143 3.06804143] Fitting Results: (array([ 3.06804143e+00, -4.02441695e-09, 1.19574416e-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: [2.98925782 2.988773 2.98867334] Fitting Results: (array([ 2.9888057 , -0.15155827, 5.20183809]), 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: [3.87372456 3.89304378 3.89339403] Fitting Results: (array([ 3.87452198, 13.31976383, -335.48604958]), 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: [3.06804143 3.06804143 3.06804143] Fitting Results: (array([ 3.06804143e+00, -2.12778142e-09, 3.87489441e-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: [2.98925782 2.988773 2.98867334] Fitting Results: (array([ 2.98873137, -0.06904906, 16.85692807]), 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: [3.87372456 3.89304378 3.89339403] Fitting Results: (array([ 3.87931573, 7.99843527, -1087.16651869]), 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: [[3.068041429810747, 3.068041429819868], [3.0680414298148366], [3.06804142982943], [3.0680414298268066], [3.068041429825099]] Formation Energy Fits By Size: [[2.9881070411241897, 2.988503846039254], [2.9882849278040893], [2.9889198511921435], [2.9888057006964646], [2.988731371793306]] Relaxation Volume Fits By Size: [[3.9195811613336833, 3.8939897240079735], [3.908108582121884], [3.867159991327794], [3.8745219849548365], [3.879315734715711]] [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" 3.068041429819868 "source-unit" "eV" "source-std-uncert-value" 1.6489411791830946e-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" 3.300799943506718 "source-unit" "angstrom" } "host-b" { "source-value" 3.300799943506718 "source-unit" "angstrom" } "host-c" { "source-value" 3.300799943506718 "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" 7.570000046359664 "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" 3.300799943506718 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.300799943506718 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.300799943506718 "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" 2.988503846039254 "source-unit" "eV" "source-std-uncert-value" 0.00041600842087360094 } "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" 3.300799943506718 "source-unit" "angstrom" } "host-b" { "source-value" 3.300799943506718 "source-unit" "angstrom" } "host-c" { "source-value" 3.300799943506718 "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" 7.570000046359664 "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" 3.300799943506718 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.300799943506718 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.300799943506718 "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" 3.8939897240079735 "source-unit" "angstrom^3" "source-std-uncert-value" 0.029108306367009444 } "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" 3.300799943506718 "source-unit" "angstrom" } "host-b" { "source-value" 3.300799943506718 "source-unit" "angstrom" } "host-c" { "source-value" 3.300799943506718 "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" ] } } ] Potential info: Nb potential Atomic number: 41