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: Ca fcc Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Ca__MO_159753408472_004 [5.559938663989308] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[22.23975466 0. 0. ] [ 0. 22.23975466 0. ] [ 0. 0. 22.23975466]] Unrelaxed Cell Vector: [22.23975465595723, 0.0, 22.23975465595723, 0.0, 0.0, 22.23975465595723] Unrelaxed Cell Energy: -475.2025923994999 Energy of Unrelaxed Cell With Vacancy: -475.2025923994999 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:24:23 -471.490072* 0.2931 FIRE: 1 16:24:23 -471.500836* 0.2848 FIRE: 2 16:24:23 -471.521089* 0.2685 FIRE: 3 16:24:23 -471.548453* 0.2445 FIRE: 4 16:24:23 -471.579774* 0.2138 FIRE: 5 16:24:23 -471.611560* 0.1771 FIRE: 6 16:24:23 -471.640463* 0.1358 FIRE: 7 16:24:23 -471.663780* 0.0914 FIRE: 8 16:24:23 -471.681158* 0.0487 FIRE: 9 16:24:23 -471.690128* 0.0528 FIRE: 10 16:24:23 -471.690880* 0.0581 FIRE: 11 16:24:23 -471.691444* 0.0569 FIRE: 12 16:24:23 -471.692536* 0.0546 FIRE: 13 16:24:23 -471.694089* 0.0511 FIRE: 14 16:24:23 -471.696007* 0.0466 FIRE: 15 16:24:23 -471.698174* 0.0411 FIRE: 16 16:24:23 -471.700462* 0.0372 FIRE: 17 16:24:23 -471.702741* 0.0331 FIRE: 18 16:24:23 -471.705102* 0.0282 FIRE: 19 16:24:24 -471.707358* 0.0224 FIRE: 20 16:24:24 -471.709278* 0.0158 FIRE: 21 16:24:24 -471.710666* 0.0130 FIRE: 22 16:24:24 -471.711483* 0.0236 FIRE: 23 16:24:24 -471.711937* 0.0319 FIRE: 24 16:24:24 -471.712387* 0.0367 FIRE: 25 16:24:24 -471.713162* 0.0371 FIRE: 26 16:24:24 -471.714359* 0.0322 FIRE: 27 16:24:24 -471.715674* 0.0218 FIRE: 28 16:24:24 -471.716445* 0.0070 FIRE: 29 16:24:24 -471.716141* 0.0109 FIRE: 30 16:24:24 -471.716224* 0.0104 FIRE: 31 16:24:24 -471.716379* 0.0095 FIRE: 32 16:24:24 -471.716583* 0.0082 FIRE: 33 16:24:24 -471.716808* 0.0067 FIRE: 34 16:24:24 -471.717024* 0.0049 FIRE: 35 16:24:24 -471.717209* 0.0039 FIRE: 36 16:24:24 -471.717349* 0.0043 FIRE: 37 16:24:24 -471.717454* 0.0049 FIRE: 38 16:24:24 -471.717526* 0.0050 FIRE: 39 16:24:24 -471.717582* 0.0046 FIRE: 40 16:24:24 -471.717635* 0.0039 FIRE: 41 16:24:24 -471.717681* 0.0029 FIRE: 42 16:24:24 -471.717689* 0.0032 FIRE: 43 16:24:24 -471.717693* 0.0032 FIRE: 44 16:24:24 -471.717701* 0.0030 FIRE: 45 16:24:24 -471.717711* 0.0028 FIRE: 46 16:24:24 -471.717724* 0.0025 FIRE: 47 16:24:24 -471.717738* 0.0022 FIRE: 48 16:24:24 -471.717752* 0.0018 FIRE: 49 16:24:24 -471.717765* 0.0014 FIRE: 50 16:24:24 -471.717778* 0.0010 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.628066 Iterations: 376 Function evaluations: 670 Current VFE: 1.6280662805417023 Energy of Supercell: -475.2025923994999 Unrelaxed Cell Volume: 10999.931373571299 Current Relaxed Cell Volume: 10989.842430468269 Current Relaxation Volume: 10.088943103030033 Current Cell: [[2.22329530e+01 0.00000000e+00 0.00000000e+00] [8.26247309e-06 2.22329536e+01 0.00000000e+00] [4.93830933e-06 2.12782766e-06 2.22329532e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:24:37 -471.718266* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.628066 Iterations: 114 Function evaluations: 282 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:24:44 -471.718266* 0.0010 FIRE: 1 16:24:44 -471.718267* 0.0009 FIRE: 2 16:24:44 -471.718268* 0.0009 FIRE: 3 16:24:44 -471.718271* 0.0009 FIRE: 4 16:24:44 -471.718274* 0.0008 FIRE: 5 16:24:44 -471.718277* 0.0008 FIRE: 6 16:24:44 -471.718280* 0.0007 FIRE: 7 16:24:44 -471.718283* 0.0007 FIRE: 8 16:24:44 -471.718287* 0.0006 FIRE: 9 16:24:44 -471.718290* 0.0005 FIRE: 10 16:24:44 -471.718292* 0.0003 FIRE: 11 16:24:44 -471.718293* 0.0002 FIRE: 12 16:24:44 -471.718293* 0.0002 FIRE: 13 16:24:44 -471.718293* 0.0002 FIRE: 14 16:24:44 -471.718293* 0.0002 FIRE: 15 16:24:44 -471.718293* 0.0002 FIRE: 16 16:24:44 -471.718293* 0.0002 FIRE: 17 16:24:44 -471.718293* 0.0002 FIRE: 18 16:24:44 -471.718293* 0.0002 FIRE: 19 16:24:44 -471.718293* 0.0002 FIRE: 20 16:24:44 -471.718293* 0.0002 Optimization terminated successfully. Current function value: 1.628039 Iterations: 182 Function evaluations: 435 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.628038866371071 Vacancy Formation Energy (unrelaxed): 1.8562601265596754 Unrelaxed Cell Volume: 10999.931373571299 Relaxed Cell Volume: 10989.842430468269 Relaxation Volume: 10.088943103030033 Relaxed Cell Vector: [22.232933846250575, 8.170348642108996e-06, 22.232934389583093, 4.968160177881435e-06, 2.186983008999784e-06, 22.232934533204112] Unrelaxed Cell Vector: [22.23975465595723, 0.0, 22.23975465595723, 0.0, 0.0, 22.23975465595723] Relaxed Cell: [[2.22329338e+01 0.00000000e+00 0.00000000e+00] [8.17034864e-06 2.22329344e+01 0.00000000e+00] [4.96816018e-06 2.18698301e-06 2.22329345e+01]] Unrelaxed Cell: [[22.23975466 0. 0. ] [ 0. 22.23975466 0. ] [ 0. 0. 22.23975466]] Supercell Size: 5 Unrelaxed Cell: [[27.79969332 0. 0. ] [ 0. 27.79969332 0. ] [ 0. 0. 27.79969332]] Unrelaxed Cell Vector: [27.799693319946538, 0.0, 27.799693319946538, 0.0, 0.0, 27.799693319946538] Unrelaxed Cell Energy: -928.1300632798819 Energy of Unrelaxed Cell With Vacancy: -928.1300632798819 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:24:53 -924.417543* 0.2931 FIRE: 1 16:24:53 -924.428308* 0.2848 FIRE: 2 16:24:53 -924.448562* 0.2685 FIRE: 3 16:24:53 -924.475929* 0.2445 FIRE: 4 16:24:53 -924.507255* 0.2138 FIRE: 5 16:24:53 -924.539048* 0.1771 FIRE: 6 16:24:53 -924.567962* 0.1358 FIRE: 7 16:24:53 -924.591298* 0.0914 FIRE: 8 16:24:53 -924.608709* 0.0487 FIRE: 9 16:24:53 -924.617740* 0.0528 FIRE: 10 16:24:53 -924.618588* 0.0580 FIRE: 11 16:24:53 -924.619154* 0.0568 FIRE: 12 16:24:53 -924.620250* 0.0545 FIRE: 13 16:24:53 -924.621808* 0.0510 FIRE: 14 16:24:53 -924.623732* 0.0465 FIRE: 15 16:24:53 -924.625905* 0.0410 FIRE: 16 16:24:53 -924.628197* 0.0371 FIRE: 17 16:24:53 -924.630478* 0.0330 FIRE: 18 16:24:53 -924.632837* 0.0281 FIRE: 19 16:24:53 -924.635082* 0.0222 FIRE: 20 16:24:53 -924.636978* 0.0156 FIRE: 21 16:24:53 -924.638323* 0.0131 FIRE: 22 16:24:53 -924.639081* 0.0237 FIRE: 23 16:24:53 -924.639469* 0.0319 FIRE: 24 16:24:53 -924.639869* 0.0367 FIRE: 25 16:24:53 -924.640645* 0.0370 FIRE: 26 16:24:53 -924.641933* 0.0321 FIRE: 27 16:24:53 -924.643469* 0.0217 FIRE: 28 16:24:53 -924.644593* 0.0071 FIRE: 29 16:24:53 -924.644677* 0.0108 FIRE: 30 16:24:53 -924.644754* 0.0104 FIRE: 31 16:24:53 -924.644899* 0.0095 FIRE: 32 16:24:53 -924.645091* 0.0083 FIRE: 33 16:24:53 -924.645305* 0.0067 FIRE: 34 16:24:53 -924.645514* 0.0049 FIRE: 35 16:24:53 -924.645700* 0.0039 FIRE: 36 16:24:53 -924.645850* 0.0035 FIRE: 37 16:24:53 -924.645976* 0.0040 FIRE: 38 16:24:53 -924.646080* 0.0040 FIRE: 39 16:24:53 -924.646175* 0.0040 FIRE: 40 16:24:53 -924.646270* 0.0034 FIRE: 41 16:24:53 -924.646354* 0.0024 FIRE: 42 16:24:53 -924.646395* 0.0014 FIRE: 43 16:24:53 -924.646399* 0.0013 FIRE: 44 16:24:53 -924.646405* 0.0013 FIRE: 45 16:24:53 -924.646415* 0.0013 FIRE: 46 16:24:53 -924.646426* 0.0013 FIRE: 47 16:24:53 -924.646439* 0.0013 FIRE: 48 16:24:53 -924.646453* 0.0012 FIRE: 49 16:24:53 -924.646466* 0.0012 FIRE: 50 16:24:54 -924.646479* 0.0011 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.627074 Iterations: 273 Function evaluations: 524 Current VFE: 1.6270736762949127 Energy of Supercell: -928.1300632798819 Unrelaxed Cell Volume: 21484.240964006418 Current Relaxed Cell Volume: 21474.163877506548 Current Relaxation Volume: 10.077086499870347 Current Cell: [[2.77953449e+01 0.00000000e+00 0.00000000e+00] [3.20046473e-05 2.77953439e+01 0.00000000e+00] [2.68655203e-05 2.80316609e-05 2.77953498e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:25:13 -924.646729* 0.0011 FIRE: 1 16:25:13 -924.646731* 0.0011 FIRE: 2 16:25:13 -924.646733* 0.0011 FIRE: 3 16:25:13 -924.646736* 0.0010 FIRE: 4 16:25:13 -924.646740* 0.0010 FIRE: 5 16:25:13 -924.646745* 0.0010 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.627059 Iterations: 250 Function evaluations: 492 Current VFE: 1.627058632252215 Energy of Supercell: -928.1300632798819 Unrelaxed Cell Volume: 21484.240964006418 Current Relaxed Cell Volume: 21474.157227522308 Current Relaxation Volume: 10.083736484109977 Current Cell: [[2.77953414e+01 0.00000000e+00 0.00000000e+00] [1.76051832e-06 2.77953437e+01 0.00000000e+00] [3.62933619e-06 6.42664599e-07 2.77953448e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:25:31 -924.646745* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.627059 Iterations: 117 Function evaluations: 284 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:25:45 -924.646745* 0.0010 FIRE: 1 16:25:45 -924.646745* 0.0010 FIRE: 2 16:25:45 -924.646747* 0.0009 FIRE: 3 16:25:45 -924.646749* 0.0009 FIRE: 4 16:25:45 -924.646752* 0.0009 FIRE: 5 16:25:45 -924.646756* 0.0008 FIRE: 6 16:25:45 -924.646760* 0.0008 FIRE: 7 16:25:45 -924.646764* 0.0007 FIRE: 8 16:25:45 -924.646769* 0.0007 FIRE: 9 16:25:45 -924.646775* 0.0006 FIRE: 10 16:25:45 -924.646781* 0.0005 FIRE: 11 16:25:45 -924.646788* 0.0004 FIRE: 12 16:25:45 -924.646794* 0.0004 FIRE: 13 16:25:45 -924.646801* 0.0003 FIRE: 14 16:25:45 -924.646808* 0.0003 FIRE: 15 16:25:46 -924.646814* 0.0003 FIRE: 16 16:25:46 -924.646819* 0.0003 FIRE: 17 16:25:46 -924.646823* 0.0002 FIRE: 18 16:25:46 -924.646824* 0.0002 FIRE: 19 16:25:46 -924.646824* 0.0002 FIRE: 20 16:25:46 -924.646824* 0.0001 Optimization terminated successfully. Current function value: 1.626979 Iterations: 195 Function evaluations: 448 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.6269794377028575 Vacancy Formation Energy (unrelaxed): 1.856260126559505 Unrelaxed Cell Volume: 21484.240964006418 Relaxed Cell Volume: 21474.157227522308 Relaxation Volume: 10.083736484109977 Relaxed Cell Vector: [27.79531608898443, 1.8129024372936052e-06, 27.795314432926105, 3.5351074237058886e-06, 6.595249503988728e-07, 27.79531272795296] Unrelaxed Cell Vector: [27.799693319946538, 0.0, 27.799693319946538, 0.0, 0.0, 27.799693319946538] Relaxed Cell: [[2.77953161e+01 0.00000000e+00 0.00000000e+00] [1.81290244e-06 2.77953144e+01 0.00000000e+00] [3.53510742e-06 6.59524950e-07 2.77953127e+01]] Unrelaxed Cell: [[27.79969332 0. 0. ] [ 0. 27.79969332 0. ] [ 0. 0. 27.79969332]] Supercell Size: 6 Unrelaxed Cell: [[33.35963198 0. 0. ] [ 0. 33.35963198 0. ] [ 0. 0. 33.35963198]] Unrelaxed Cell Vector: [33.35963198393585, 0.0, 33.35963198393585, 0.0, 0.0, 33.35963198393585] Unrelaxed Cell Energy: -1603.8087493496084 Energy of Unrelaxed Cell With Vacancy: -1603.8087493496084 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:26:04 -1600.096229* 0.2931 FIRE: 1 16:26:04 -1600.106994* 0.2848 FIRE: 2 16:26:04 -1600.127248* 0.2685 FIRE: 3 16:26:04 -1600.154615* 0.2445 FIRE: 4 16:26:04 -1600.185941* 0.2138 FIRE: 5 16:26:04 -1600.217734* 0.1771 FIRE: 6 16:26:04 -1600.246648* 0.1358 FIRE: 7 16:26:04 -1600.269983* 0.0914 FIRE: 8 16:26:04 -1600.287393* 0.0487 FIRE: 9 16:26:04 -1600.296422* 0.0528 FIRE: 10 16:26:04 -1600.297270* 0.0580 FIRE: 11 16:26:04 -1600.297836* 0.0568 FIRE: 12 16:26:04 -1600.298933* 0.0545 FIRE: 13 16:26:04 -1600.300492* 0.0510 FIRE: 14 16:26:04 -1600.302417* 0.0465 FIRE: 15 16:26:04 -1600.304592* 0.0410 FIRE: 16 16:26:04 -1600.306887* 0.0372 FIRE: 17 16:26:04 -1600.309170* 0.0331 FIRE: 18 16:26:04 -1600.311533* 0.0281 FIRE: 19 16:26:04 -1600.313785* 0.0222 FIRE: 20 16:26:04 -1600.315690* 0.0156 FIRE: 21 16:26:04 -1600.317047* 0.0131 FIRE: 22 16:26:04 -1600.317819* 0.0237 FIRE: 23 16:26:04 -1600.318221* 0.0319 FIRE: 24 16:26:04 -1600.318628* 0.0367 FIRE: 25 16:26:04 -1600.319398* 0.0370 FIRE: 26 16:26:04 -1600.320660* 0.0321 FIRE: 27 16:26:04 -1600.322145* 0.0217 FIRE: 28 16:26:04 -1600.323204* 0.0069 FIRE: 29 16:26:04 -1600.323259* 0.0109 FIRE: 30 16:26:04 -1600.323343* 0.0104 FIRE: 31 16:26:04 -1600.323500* 0.0095 FIRE: 32 16:26:04 -1600.323709* 0.0083 FIRE: 33 16:26:04 -1600.323943* 0.0067 FIRE: 34 16:26:04 -1600.324176* 0.0050 FIRE: 35 16:26:04 -1600.324385* 0.0032 FIRE: 36 16:26:04 -1600.324558* 0.0037 FIRE: 37 16:26:04 -1600.324707* 0.0041 FIRE: 38 16:26:04 -1600.324837* 0.0042 FIRE: 39 16:26:04 -1600.324958* 0.0042 FIRE: 40 16:26:05 -1600.325083* 0.0035 FIRE: 41 16:26:05 -1600.325205* 0.0023 FIRE: 42 16:26:05 -1600.325290* 0.0017 FIRE: 43 16:26:05 -1600.325311* 0.0036 FIRE: 44 16:26:05 -1600.325319* 0.0035 FIRE: 45 16:26:05 -1600.325332* 0.0034 FIRE: 46 16:26:05 -1600.325351* 0.0031 FIRE: 47 16:26:05 -1600.325373* 0.0028 FIRE: 48 16:26:05 -1600.325397* 0.0025 FIRE: 49 16:26:05 -1600.325422* 0.0021 FIRE: 50 16:26:05 -1600.325446* 0.0017 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.626899 Iterations: 222 Function evaluations: 462 Current VFE: 1.6268994674455826 Energy of Supercell: -1603.8087493496084 Unrelaxed Cell Volume: 37124.76838580306 Current Relaxed Cell Volume: 37114.71896844437 Current Relaxation Volume: 10.049417358684877 Current Cell: [[3.33566217e+01 0.00000000e+00 0.00000000e+00] [2.82560192e-05 3.33566196e+01 0.00000000e+00] [2.52056051e-05 8.36892970e-05 3.33566236e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:26:30 -1600.325590* 0.0017 FIRE: 1 16:26:30 -1600.325592* 0.0017 FIRE: 2 16:26:30 -1600.325597* 0.0016 FIRE: 3 16:26:31 -1600.325603* 0.0016 FIRE: 4 16:26:31 -1600.325612* 0.0015 FIRE: 5 16:26:31 -1600.325622* 0.0015 FIRE: 6 16:26:31 -1600.325633* 0.0014 FIRE: 7 16:26:31 -1600.325644* 0.0013 FIRE: 8 16:26:31 -1600.325658* 0.0012 FIRE: 9 16:26:31 -1600.325673* 0.0010 Relaxation Completed. Steps: 9 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.626816 Iterations: 183 Function evaluations: 396 Current VFE: 1.6268161128166412 Energy of Supercell: -1603.8087493496084 Unrelaxed Cell Volume: 37124.76838580306 Current Relaxed Cell Volume: 37114.68934273137 Current Relaxation Volume: 10.07904307168792 Current Cell: [[3.33566146e+01 0.00000000e+00 0.00000000e+00] [4.06839902e-05 3.33566122e+01 0.00000000e+00] [3.03235739e-05 9.50500779e-06 3.33566115e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:27:02 -1600.325673* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.626816 Iterations: 177 Function evaluations: 377 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:27:28 -1600.325673* 0.0010 FIRE: 1 16:27:28 -1600.325674* 0.0010 FIRE: 2 16:27:28 -1600.325676* 0.0010 FIRE: 3 16:27:28 -1600.325679* 0.0009 FIRE: 4 16:27:28 -1600.325682* 0.0009 FIRE: 5 16:27:28 -1600.325687* 0.0008 FIRE: 6 16:27:28 -1600.325692* 0.0008 FIRE: 7 16:27:28 -1600.325698* 0.0007 FIRE: 8 16:27:28 -1600.325705* 0.0007 FIRE: 9 16:27:28 -1600.325713* 0.0006 FIRE: 10 16:27:28 -1600.325722* 0.0006 FIRE: 11 16:27:28 -1600.325733* 0.0005 FIRE: 12 16:27:28 -1600.325745* 0.0005 FIRE: 13 16:27:28 -1600.325758* 0.0005 FIRE: 14 16:27:28 -1600.325772* 0.0004 FIRE: 15 16:27:28 -1600.325786* 0.0004 FIRE: 16 16:27:28 -1600.325799* 0.0003 FIRE: 17 16:27:29 -1600.325811* 0.0002 FIRE: 18 16:27:29 -1600.325820* 0.0001 FIRE: 19 16:27:29 -1600.325824* 0.0001 FIRE: 20 16:27:29 -1600.325822* 0.0002 Optimization terminated successfully. Current function value: 1.626667 Iterations: 198 Function evaluations: 458 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.6266672546289556 Vacancy Formation Energy (unrelaxed): 1.8562601265600733 Unrelaxed Cell Volume: 37124.76838580306 Relaxed Cell Volume: 37114.68934273137 Relaxation Volume: 10.07904307168792 Relaxed Cell Vector: [33.35659454152723, 3.8450992857744614e-05, 33.356586532898376, 3.129529578350323e-05, 9.899447207651117e-06, 33.35659021548055] Unrelaxed Cell Vector: [33.35963198393585, 0.0, 33.35963198393585, 0.0, 0.0, 33.35963198393585] Relaxed Cell: [[3.33565945e+01 0.00000000e+00 0.00000000e+00] [3.84509929e-05 3.33565865e+01 0.00000000e+00] [3.12952958e-05 9.89944721e-06 3.33565902e+01]] Unrelaxed Cell: [[33.35963198 0. 0. ] [ 0. 33.35963198 0. ] [ 0. 0. 33.35963198]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.8562601265596754, 1.856260126559505, 1.8562601265600733] Formation Energy By Size: [1.628038866371071, 1.6269794377028575, 1.6266672546289556] Relaxation Volume By Size: [10.088943103030033, 10.083736484109977, 10.07904307168792] [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: [1.85626013 1.85626013] Fitting Results: (array([1.85626013e+00, 2.24034102e-11]), 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: [1.62803887 1.62697944] Fitting Results: (array([1.62586791, 0.13894146]), 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: [10.0889431 10.08373648] Fitting Results: (array([10.0782738 , 0.68283527]), 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: [1.85626013 1.85626013] Fitting Results: (array([ 1.85626013e+00, -1.68731452e-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: [1.62697944 1.62666725] Fitting Results: (array([1.62623843, 0.09262575]), 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: [10.08373648 10.07904307] Fitting Results: (array([10.07259608, 1.39255094]), 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: [1.85626013 1.85626013 1.85626013] Fitting Results: (array([ 1.85626013e+00, -2.61889144e-11]), array([1.26611271e-25]), 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: [1.62803887 1.62697944 1.62666725] Fitting Results: (array([1.62603087, 0.12716347]), array([7.44095926e-09]), 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: [10.0889431 10.08373648 10.07904307] Fitting Results: (array([10.07577668, 0.8633145 ]), array([1.74719317e-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: [1.85626013 1.85626013 1.85626013] Fitting Results: (array([ 1.85626013e+00, -9.97257406e-10, 3.37120867e-09]), 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: [1.62803887 1.62697944 1.62666725] Fitting Results: (array([ 1.6265378 , -0.10824828, 0.81726691]), 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: [10.0889431 10.08373648 10.07904307] Fitting Results: (array([ 10.06800878, 4.4706301 , -12.52333251]), 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: [1.85626013 1.85626013 1.85626013] Fitting Results: (array([ 1.85626013e+00, -5.38724099e-10, 6.51656721e-09]), 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: [1.62803887 1.62697944 1.62666725] Fitting Results: (array([1.62645061, 0.00291188, 1.57978199]), 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: [10.0889431 10.08373648 10.07904307] Fitting Results: (array([ 10.06934474, 2.76727519, -24.20767923]), 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: [1.85626013 1.85626013 1.85626013] Fitting Results: (array([ 1.85626013e+00, -3.88103929e-10, 1.73756178e-08]), 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: [1.62803887 1.62697944 1.62666725] Fitting Results: (array([1.62639444, 0.03942605, 4.21229262]), 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: [10.0889431 10.08373648 10.07904307] Fitting Results: (array([ 10.07020546, 2.20775277, -64.54677253]), 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: [[1.856260126559325, 1.856260126560855], [1.8562601265599978], [1.85626012656209], [1.8562601265617307], [1.8562601265614975]] Formation Energy Fits By Size: [[1.6258679059853864, 1.6262384317252447], [1.626030867287115], [1.6265377968925459], [1.6264506124561544], [1.6263944425630779]] Relaxation Volume Fits By Size: [[10.078273801964338, 10.07259607660268], [10.075776675810163], [10.068008775317091], [10.069344739954351], [10.070205455397762]] [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" 1.856260126560855 "source-unit" "eV" "source-std-uncert-value" 0.00014885818768561876 } "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" 5.559938663989308 "source-unit" "angstrom" } "host-b" { "source-value" 5.559938663989308 "source-unit" "angstrom" } "host-c" { "source-value" 5.559938663989308 "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" [ "Ca" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.8562601265611143 "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" 5.559938663989308 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.559938663989308 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.559938663989308 "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" [ "Ca" ] } } { "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" 1.6262384317252447 "source-unit" "eV" "source-std-uncert-value" 0.00033433256412481035 } "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" 5.559938663989308 "source-unit" "angstrom" } "host-b" { "source-value" 5.559938663989308 "source-unit" "angstrom" } "host-c" { "source-value" 5.559938663989308 "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" [ "Ca" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.8562601265611143 "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" 5.559938663989308 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.559938663989308 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.559938663989308 "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" [ "Ca" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 10.07259607660268 "source-unit" "angstrom^3" "source-std-uncert-value" 0.07468941497807086 } "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" 5.559938663989308 "source-unit" "angstrom" } "host-b" { "source-value" 5.559938663989308 "source-unit" "angstrom" } "host-c" { "source-value" 5.559938663989308 "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" [ "Ca" ] } } ]