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: Ni fcc EAM_Dynamo_SamolyukBelandStocks_2016_NiPd__MO_532072268679_000 [3.520024351775646] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.08009741 0. 0. ] [ 0. 14.08009741 0. ] [ 0. 0. 14.08009741]] Unrelaxed Cell Vector: [14.080097407102585, 0.0, 14.080097407102585, 0.0, 0.0, 14.080097407102585] Unrelaxed Cell Energy: -1138.9741275802853 Energy of Unrelaxed Cell With Vacancy: -1138.9741275802853 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:02:50 -1132.904823* 0.2842 FIRE: 1 14:02:50 -1132.914683* 0.2504 FIRE: 2 14:02:50 -1132.929589* 0.1873 FIRE: 3 14:02:50 -1132.942580* 0.1035 FIRE: 4 14:02:50 -1132.948497* 0.0545 FIRE: 5 14:02:50 -1132.947510* 0.0675 FIRE: 6 14:02:50 -1132.947919* 0.0645 FIRE: 7 14:02:50 -1132.948673* 0.0587 FIRE: 8 14:02:50 -1132.949659* 0.0503 FIRE: 9 14:02:50 -1132.950729* 0.0397 FIRE: 10 14:02:50 -1132.951725* 0.0280 FIRE: 11 14:02:50 -1132.952512* 0.0195 FIRE: 12 14:02:50 -1132.953000* 0.0108 FIRE: 13 14:02:50 -1132.953183* 0.0150 FIRE: 14 14:02:50 -1132.953190* 0.0149 FIRE: 15 14:02:50 -1132.953205* 0.0147 FIRE: 16 14:02:50 -1132.953227* 0.0143 FIRE: 17 14:02:50 -1132.953255* 0.0138 FIRE: 18 14:02:50 -1132.953289* 0.0131 FIRE: 19 14:02:50 -1132.953326* 0.0124 FIRE: 20 14:02:50 -1132.953367* 0.0116 FIRE: 21 14:02:50 -1132.953415* 0.0106 FIRE: 22 14:02:50 -1132.953470* 0.0094 FIRE: 23 14:02:50 -1132.953531* 0.0081 FIRE: 24 14:02:50 -1132.953596* 0.0065 FIRE: 25 14:02:50 -1132.953664* 0.0063 FIRE: 26 14:02:50 -1132.953734* 0.0067 FIRE: 27 14:02:50 -1132.953805* 0.0069 FIRE: 28 14:02:50 -1132.953877* 0.0066 FIRE: 29 14:02:50 -1132.953951* 0.0060 FIRE: 30 14:02:50 -1132.954022* 0.0046 FIRE: 31 14:02:50 -1132.954080* 0.0026 FIRE: 32 14:02:50 -1132.954107* 0.0020 FIRE: 33 14:02:50 -1132.954093* 0.0034 FIRE: 34 14:02:50 -1132.954094* 0.0033 FIRE: 35 14:02:50 -1132.954096* 0.0032 FIRE: 36 14:02:50 -1132.954099* 0.0029 FIRE: 37 14:02:50 -1132.954102* 0.0026 FIRE: 38 14:02:50 -1132.954105* 0.0022 FIRE: 39 14:02:50 -1132.954108* 0.0018 FIRE: 40 14:02:50 -1132.954110* 0.0013 FIRE: 41 14:02:50 -1132.954112* 0.0012 FIRE: 42 14:02:50 -1132.954113* 0.0014 FIRE: 43 14:02:50 -1132.954115* 0.0015 FIRE: 44 14:02:50 -1132.954116* 0.0015 FIRE: 45 14:02:50 -1132.954117* 0.0012 FIRE: 46 14:02:50 -1132.954118* 0.0007 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.570129 Iterations: 463 Function evaluations: 811 Current VFE: 1.5701292397504858 Energy of Supercell: -1138.9741275802853 Unrelaxed Cell Volume: 2791.3672442230454 Current Relaxed Cell Volume: 2789.418599524655 Current Relaxation Volume: 1.9486446983905807 Current Cell: [[ 1.40768206e+01 0.00000000e+00 0.00000000e+00] [-3.38156290e-07 1.40768201e+01 0.00000000e+00] [ 8.04936860e-08 6.94867179e-08 1.40768200e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:02:55 -1132.954881* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.570129 Iterations: 103 Function evaluations: 256 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:02:56 -1132.954881* 0.0008 FIRE: 1 14:02:56 -1132.954881* 0.0008 FIRE: 2 14:02:56 -1132.954882* 0.0007 FIRE: 3 14:02:56 -1132.954882* 0.0006 FIRE: 4 14:02:57 -1132.954883* 0.0004 FIRE: 5 14:02:57 -1132.954883* 0.0002 FIRE: 6 14:02:57 -1132.954883* 0.0003 FIRE: 7 14:02:57 -1132.954883* 0.0003 FIRE: 8 14:02:57 -1132.954883* 0.0002 FIRE: 9 14:02:57 -1132.954883* 0.0002 FIRE: 10 14:02:57 -1132.954883* 0.0002 FIRE: 11 14:02:57 -1132.954883* 0.0002 FIRE: 12 14:02:57 -1132.954883* 0.0001 FIRE: 13 14:02:57 -1132.954883* 0.0001 FIRE: 14 14:02:57 -1132.954883* 0.0001 FIRE: 15 14:02:57 -1132.954883* 0.0001 FIRE: 16 14:02:57 -1132.954883* 0.0001 FIRE: 17 14:02:57 -1132.954883* 0.0001 FIRE: 18 14:02:57 -1132.954883* 0.0001 FIRE: 19 14:02:57 -1132.954883* 0.0001 FIRE: 20 14:02:57 -1132.954883* 0.0000 Optimization terminated successfully. Current function value: 1.570127 Iterations: 164 Function evaluations: 405 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.5701269477337974 Vacancy Formation Energy (unrelaxed): 1.620187087282602 Unrelaxed Cell Volume: 2791.3672442230454 Relaxed Cell Volume: 2789.418599524655 Relaxation Volume: 1.9486446983905807 Relaxed Cell Vector: [14.076815173384635, -3.360935187499985e-07, 14.076814970415535, 8.253926392486474e-08, 7.11701042183472e-08, 14.076814955758206] Unrelaxed Cell Vector: [14.080097407102585, 0.0, 14.080097407102585, 0.0, 0.0, 14.080097407102585] Relaxed Cell: [[ 1.40768152e+01 0.00000000e+00 0.00000000e+00] [-3.36093519e-07 1.40768150e+01 0.00000000e+00] [ 8.25392639e-08 7.11701042e-08 1.40768150e+01]] Unrelaxed Cell: [[14.08009741 0. 0. ] [ 0. 14.08009741 0. ] [ 0. 0. 14.08009741]] Supercell Size: 5 Unrelaxed Cell: [[17.60012176 0. 0. ] [ 0. 17.60012176 0. ] [ 0. 0. 17.60012176]] Unrelaxed Cell Vector: [17.60012175887823, 0.0, 17.60012175887823, 0.0, 0.0, 17.60012175887823] Unrelaxed Cell Energy: -2224.558842930473 Energy of Unrelaxed Cell With Vacancy: -2224.558842930473 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:02:59 -2218.489538* 0.2842 FIRE: 1 14:02:59 -2218.499399* 0.2504 FIRE: 2 14:02:59 -2218.514304* 0.1873 FIRE: 3 14:02:59 -2218.527296* 0.1035 FIRE: 4 14:02:59 -2218.533215* 0.0545 FIRE: 5 14:02:59 -2218.532228* 0.0675 FIRE: 6 14:02:59 -2218.532637* 0.0645 FIRE: 7 14:02:59 -2218.533392* 0.0587 FIRE: 8 14:02:59 -2218.534379* 0.0503 FIRE: 9 14:02:59 -2218.535449* 0.0397 FIRE: 10 14:02:59 -2218.536446* 0.0280 FIRE: 11 14:02:59 -2218.537234* 0.0196 FIRE: 12 14:02:59 -2218.537724* 0.0109 FIRE: 13 14:02:59 -2218.537908* 0.0150 FIRE: 14 14:02:59 -2218.537916* 0.0149 FIRE: 15 14:02:59 -2218.537931* 0.0147 FIRE: 16 14:02:59 -2218.537953* 0.0143 FIRE: 17 14:02:59 -2218.537981* 0.0138 FIRE: 18 14:02:59 -2218.538014* 0.0131 FIRE: 19 14:02:59 -2218.538052* 0.0124 FIRE: 20 14:02:59 -2218.538094* 0.0116 FIRE: 21 14:02:59 -2218.538142* 0.0106 FIRE: 22 14:02:59 -2218.538198* 0.0094 FIRE: 23 14:02:59 -2218.538260* 0.0081 FIRE: 24 14:02:59 -2218.538327* 0.0065 FIRE: 25 14:02:59 -2218.538398* 0.0063 FIRE: 26 14:02:59 -2218.538473* 0.0068 FIRE: 27 14:02:59 -2218.538551* 0.0069 FIRE: 28 14:02:59 -2218.538634* 0.0067 FIRE: 29 14:02:59 -2218.538722* 0.0061 FIRE: 30 14:02:59 -2218.538812* 0.0048 FIRE: 31 14:02:59 -2218.538894* 0.0028 FIRE: 32 14:02:59 -2218.538953* 0.0018 FIRE: 33 14:02:59 -2218.538980* 0.0026 FIRE: 34 14:02:59 -2218.538981* 0.0042 FIRE: 35 14:02:59 -2218.538984* 0.0041 FIRE: 36 14:02:59 -2218.538988* 0.0038 FIRE: 37 14:02:59 -2218.538994* 0.0034 FIRE: 38 14:02:59 -2218.539001* 0.0029 FIRE: 39 14:02:59 -2218.539007* 0.0024 FIRE: 40 14:02:59 -2218.539013* 0.0018 FIRE: 41 14:02:59 -2218.539018* 0.0014 FIRE: 42 14:02:59 -2218.539022* 0.0017 FIRE: 43 14:02:59 -2218.539026* 0.0019 FIRE: 44 14:02:59 -2218.539029* 0.0019 FIRE: 45 14:02:59 -2218.539031* 0.0015 FIRE: 46 14:02:59 -2218.539033* 0.0010 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.570301 Iterations: 385 Function evaluations: 704 Current VFE: 1.5703008200703152 Energy of Supercell: -2224.558842930473 Unrelaxed Cell Volume: 5451.88914887313 Current Relaxed Cell Volume: 5449.94267966098 Current Relaxation Volume: 1.9464692121500775 Current Cell: [[ 1.75980268e+01 0.00000000e+00 0.00000000e+00] [-1.19014100e-07 1.75980271e+01 0.00000000e+00] [ 4.49722586e-07 4.63632031e-07 1.75980269e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:03:07 -2218.539424* 0.0010 FIRE: 1 14:03:07 -2218.539425* 0.0009 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.570300 Iterations: 136 Function evaluations: 310 Current VFE: 1.570300355242125 Energy of Supercell: -2224.558842930473 Unrelaxed Cell Volume: 5451.88914887313 Current Relaxed Cell Volume: 5449.942003884386 Current Relaxation Volume: 1.9471449887432755 Current Cell: [[ 1.75980257e+01 0.00000000e+00 0.00000000e+00] [-1.17097390e-07 1.75980264e+01 0.00000000e+00] [ 4.56278018e-07 4.75597288e-07 1.75980265e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:03:10 -2218.539425* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.570300 Iterations: 104 Function evaluations: 254 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:03:13 -2218.539425* 0.0009 FIRE: 1 14:03:13 -2218.539425* 0.0008 FIRE: 2 14:03:13 -2218.539426* 0.0005 FIRE: 3 14:03:13 -2218.539426* 0.0003 FIRE: 4 14:03:13 -2218.539426* 0.0004 FIRE: 5 14:03:13 -2218.539426* 0.0004 FIRE: 6 14:03:13 -2218.539426* 0.0004 FIRE: 7 14:03:13 -2218.539427* 0.0004 FIRE: 8 14:03:13 -2218.539427* 0.0003 FIRE: 9 14:03:13 -2218.539427* 0.0003 FIRE: 10 14:03:13 -2218.539427* 0.0002 FIRE: 11 14:03:13 -2218.539427* 0.0001 FIRE: 12 14:03:13 -2218.539427* 0.0001 FIRE: 13 14:03:13 -2218.539427* 0.0001 FIRE: 14 14:03:13 -2218.539427* 0.0002 FIRE: 15 14:03:13 -2218.539427* 0.0002 FIRE: 16 14:03:13 -2218.539427* 0.0002 FIRE: 17 14:03:13 -2218.539427* 0.0002 FIRE: 18 14:03:13 -2218.539427* 0.0001 FIRE: 19 14:03:13 -2218.539427* 0.0000 FIRE: 20 14:03:13 -2218.539427* 0.0001 Optimization terminated successfully. Current function value: 1.570298 Iterations: 159 Function evaluations: 403 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.5702982639481888 Vacancy Formation Energy (unrelaxed): 1.6201870872791915 Unrelaxed Cell Volume: 5451.88914887313 Relaxed Cell Volume: 5449.942003884386 Relaxation Volume: 1.9471449887432755 Relaxed Cell Vector: [17.598024837569113, -1.178298309158972e-07, 17.598024879077393, 4.696303996782319e-07, 4.88161375559432e-07, 17.59802391697845] Unrelaxed Cell Vector: [17.60012175887823, 0.0, 17.60012175887823, 0.0, 0.0, 17.60012175887823] Relaxed Cell: [[ 1.75980248e+01 0.00000000e+00 0.00000000e+00] [-1.17829831e-07 1.75980249e+01 0.00000000e+00] [ 4.69630400e-07 4.88161376e-07 1.75980239e+01]] Unrelaxed Cell: [[17.60012176 0. 0. ] [ 0. 17.60012176 0. ] [ 0. 0. 17.60012176]] Supercell Size: 6 Unrelaxed Cell: [[21.12014611 0. 0. ] [ 0. 21.12014611 0. ] [ 0. 0. 21.12014611]] Unrelaxed Cell Vector: [21.120146110653877, 0.0, 21.120146110653877, 0.0, 0.0, 21.120146110653877] Unrelaxed Cell Energy: -3844.0376805837695 Energy of Unrelaxed Cell With Vacancy: -3844.0376805837695 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:03:17 -3837.968376* 0.2842 FIRE: 1 14:03:17 -3837.978236* 0.2504 FIRE: 2 14:03:17 -3837.993142* 0.1873 FIRE: 3 14:03:17 -3838.006134* 0.1035 FIRE: 4 14:03:17 -3838.012052* 0.0545 FIRE: 5 14:03:17 -3838.011066* 0.0675 FIRE: 6 14:03:17 -3838.011475* 0.0645 FIRE: 7 14:03:17 -3838.012230* 0.0587 FIRE: 8 14:03:17 -3838.013216* 0.0503 FIRE: 9 14:03:17 -3838.014286* 0.0397 FIRE: 10 14:03:17 -3838.015284* 0.0280 FIRE: 11 14:03:17 -3838.016072* 0.0196 FIRE: 12 14:03:17 -3838.016561* 0.0109 FIRE: 13 14:03:17 -3838.016746* 0.0150 FIRE: 14 14:03:17 -3838.016754* 0.0149 FIRE: 15 14:03:17 -3838.016769* 0.0147 FIRE: 16 14:03:17 -3838.016790* 0.0143 FIRE: 17 14:03:17 -3838.016818* 0.0138 FIRE: 18 14:03:17 -3838.016852* 0.0131 FIRE: 19 14:03:17 -3838.016890* 0.0124 FIRE: 20 14:03:17 -3838.016931* 0.0116 FIRE: 21 14:03:17 -3838.016980* 0.0106 FIRE: 22 14:03:17 -3838.017036* 0.0094 FIRE: 23 14:03:17 -3838.017098* 0.0081 FIRE: 24 14:03:17 -3838.017165* 0.0065 FIRE: 25 14:03:17 -3838.017237* 0.0063 FIRE: 26 14:03:17 -3838.017312* 0.0068 FIRE: 27 14:03:17 -3838.017390* 0.0069 FIRE: 28 14:03:17 -3838.017474* 0.0067 FIRE: 29 14:03:17 -3838.017563* 0.0061 FIRE: 30 14:03:17 -3838.017655* 0.0049 FIRE: 31 14:03:17 -3838.017741* 0.0028 FIRE: 32 14:03:17 -3838.017808* 0.0019 FIRE: 33 14:03:17 -3838.017845* 0.0026 FIRE: 34 14:03:17 -3838.017862* 0.0042 FIRE: 35 14:03:17 -3838.017864* 0.0040 FIRE: 36 14:03:17 -3838.017870* 0.0038 FIRE: 37 14:03:17 -3838.017877* 0.0034 FIRE: 38 14:03:17 -3838.017885* 0.0029 FIRE: 39 14:03:17 -3838.017893* 0.0023 FIRE: 40 14:03:17 -3838.017901* 0.0017 FIRE: 41 14:03:17 -3838.017908* 0.0014 FIRE: 42 14:03:17 -3838.017915* 0.0017 FIRE: 43 14:03:17 -3838.017922* 0.0019 FIRE: 44 14:03:17 -3838.017929* 0.0019 FIRE: 45 14:03:17 -3838.017937* 0.0015 FIRE: 46 14:03:17 -3838.017943* 0.0011 FIRE: 47 14:03:17 -3838.017948* 0.0008 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.570389 Iterations: 335 Function evaluations: 626 Current VFE: 1.570389433965829 Energy of Supercell: -3844.0376805837695 Unrelaxed Cell Volume: 9420.864449252776 Current Relaxed Cell Volume: 9418.92228353936 Current Relaxation Volume: 1.9421657134171255 Current Cell: [[ 2.11186952e+01 0.00000000e+00 0.00000000e+00] [-1.35201014e-05 2.11186938e+01 0.00000000e+00] [ 2.55668125e-05 1.62798333e-05 2.11186950e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:03:27 -3838.018173* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.570389 Iterations: 232 Function evaluations: 447 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:03:34 -3838.018173* 0.0008 FIRE: 1 14:03:34 -3838.018174* 0.0007 FIRE: 2 14:03:34 -3838.018175* 0.0007 FIRE: 3 14:03:34 -3838.018176* 0.0006 FIRE: 4 14:03:34 -3838.018178* 0.0004 FIRE: 5 14:03:34 -3838.018179* 0.0003 FIRE: 6 14:03:34 -3838.018180* 0.0003 FIRE: 7 14:03:34 -3838.018182* 0.0003 FIRE: 8 14:03:34 -3838.018183* 0.0002 FIRE: 9 14:03:34 -3838.018184* 0.0003 FIRE: 10 14:03:34 -3838.018184* 0.0003 FIRE: 11 14:03:34 -3838.018185* 0.0002 FIRE: 12 14:03:34 -3838.018185* 0.0001 FIRE: 13 14:03:34 -3838.018185* 0.0001 FIRE: 14 14:03:34 -3838.018185* 0.0001 FIRE: 15 14:03:34 -3838.018185* 0.0001 FIRE: 16 14:03:34 -3838.018185* 0.0001 FIRE: 17 14:03:34 -3838.018185* 0.0001 FIRE: 18 14:03:34 -3838.018185* 0.0001 FIRE: 19 14:03:34 -3838.018185* 0.0000 FIRE: 20 14:03:34 -3838.018185* 0.0000 Optimization terminated successfully. Current function value: 1.570377 Iterations: 303 Function evaluations: 615 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.5703774720745969 Vacancy Formation Energy (unrelaxed): 1.620187087291015 Unrelaxed Cell Volume: 9420.864449252776 Relaxed Cell Volume: 9418.92228353936 Relaxation Volume: 1.9421657134171255 Relaxed Cell Vector: [21.118690575603818, -1.7810590395773564e-05, 21.11869242241921, 1.8557738557765185e-06, 2.2585221069287365e-06, 21.118688219435704] Unrelaxed Cell Vector: [21.120146110653877, 0.0, 21.120146110653877, 0.0, 0.0, 21.120146110653877] Relaxed Cell: [[ 2.11186906e+01 0.00000000e+00 0.00000000e+00] [-1.78105904e-05 2.11186924e+01 0.00000000e+00] [ 1.85577386e-06 2.25852211e-06 2.11186882e+01]] Unrelaxed Cell: [[21.12014611 0. 0. ] [ 0. 21.12014611 0. ] [ 0. 0. 21.12014611]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.620187087282602, 1.6201870872791915, 1.620187087291015] Formation Energy By Size: [1.5701269477337974, 1.5702982639481888, 1.5703774720745969] Relaxation Volume By Size: [1.9486446983905807, 1.9471449887432755, 1.9421657134171255] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.62018709 1.62018709] Fitting Results: (array([1.62018709e+00, 4.47244690e-10]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.57012695 1.57029826] Fitting Results: (array([ 1.57047801, -0.0224677 ]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.9486447 1.94714499] Fitting Results: (array([1.94557152, 0.19668323]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with data beginning 1 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.62018709 1.62018709] Fitting Results: (array([ 1.62018709e+00, -3.50814212e-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: [1.57029826 1.57037747] Fitting Results: (array([ 1.57048627, -0.02350131]), 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: [1.94714499 1.94216571] Fitting Results: (array([1.93532605, 1.4773674 ]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.62018709 1.62018709 1.62018709] Fitting Results: (array([ 1.62018709e+00, -5.58532921e-10]), array([5.42679689e-23]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.57012695 1.57029826 1.57037747] Fitting Results: (array([ 1.57048164, -0.02273055]), array([3.70584462e-12]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.9486447 1.94714499 1.94216571] Fitting Results: (array([1.94106545, 0.52235857]), array([5.68926573e-06]), 2, array([1.73212763, 0.00796621])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.62018709 1.62018709 1.62018709] Fitting Results: (array([ 1.62018709e+00, -2.06626712e-08, 6.97945054e-08]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.57012695 1.57029826 1.57037747] Fitting Results: (array([ 1.57049296, -0.02798415, 0.01823867]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.9486447 1.94714499 1.94216571] Fitting Results: (array([ 1.92704825, 7.03177099, -22.59839313]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [1.62018709 1.62018709 1.62018709] Fitting Results: (array([ 1.62018709e+00, -1.11696058e-08, 1.34913211e-07]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [1.57012695 1.57029826 1.57037747] Fitting Results: (array([ 1.57049101, -0.02550343, 0.03525545]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [1.9486447 1.94714499 1.94216571] Fitting Results: (array([ 1.929459 , 3.95806166, -43.68283374]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [1.62018709 1.62018709 1.62018709] Fitting Results: (array([ 1.62018709e+00, -8.05129926e-09, 3.59729334e-07]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [1.57012695 1.57029826 1.57037747] Fitting Results: (array([ 1.57048976, -0.02468855, 0.09400429]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [1.9486447 1.94714499 1.94216571] Fitting Results: (array([ 1.93101217, 2.94840169, -116.47485522]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) [Fitting Results Summary] Sizes: [4, 5, 6] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[1.6201870872756128, 1.6201870873072564], [1.62018708728953], [1.6201870873328226], [1.6201870873253774], [1.6201870873205793]] Formation Energy Fits By Size: [[1.5704780055501724, 1.570486274446037], [1.5704816423016554], [1.570492955275808], [1.5704910096106413], [1.5704897560864]] Relaxation Volume Fits By Size: [[1.9455715228838062, 1.9353260495075795], [1.941065450839106], [1.927048249826123], [1.9294590022402873], [1.931012165980745]] [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" 1.6201870873072564 "source-unit" "eV" "source-std-uncert-value" 1.1961891232231247e-05 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 3.520024351775646 "source-unit" "angstrom" } "host-b" { "source-value" 3.520024351775646 "source-unit" "angstrom" } "host-c" { "source-value" 3.520024351775646 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.4491176858605685 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.520024351775646 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.520024351775646 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.520024351775646 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ni" ] } } { "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" 1.570486274446037 "source-unit" "eV" "source-std-uncert-value" 1.3701106826806358e-05 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 3.520024351775646 "source-unit" "angstrom" } "host-b" { "source-value" 3.520024351775646 "source-unit" "angstrom" } "host-c" { "source-value" 3.520024351775646 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.4491176858605685 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.520024351775646 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.520024351775646 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.520024351775646 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ni" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 1.9353260495075795 "source-unit" "angstrom^3" "source-std-uncert-value" 0.010049119223961348 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 3.520024351775646 "source-unit" "angstrom" } "host-b" { "source-value" 3.520024351775646 "source-unit" "angstrom" } "host-c" { "source-value" 3.520024351775646 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ni" ] } } ]