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: Co hcp EAM_Dynamo_PunMishin_2012_Co__MO_885079680379_005 [2.518662080051557, 4.055699961924148] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[12.5933104 0. 0. ] [-6.2966552 10.90612672 0. ] [ 0. 0. 20.27849981]] Unrelaxed Cell Vector: [12.593310400257785, -6.2966552001288925, 10.906126724366018, 0.0, 0.0, 20.27849980962074] Unrelaxed Cell Energy: -1097.7635756202785 Energy of Unrelaxed Cell With Vacancy: -1097.7635756202785 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:15 -1091.828532* 0.3105 FIRE: 1 13:27:15 -1091.838936* 0.2712 FIRE: 2 13:27:15 -1091.854148* 0.1985 FIRE: 3 13:27:15 -1091.866477* 0.1031 FIRE: 4 13:27:15 -1091.871041* 0.0516 FIRE: 5 13:27:15 -1091.871313* 0.0498 FIRE: 6 13:27:15 -1091.871816* 0.0464 FIRE: 7 13:27:15 -1091.872475* 0.0414 FIRE: 8 13:27:15 -1091.873199* 0.0351 FIRE: 9 13:27:15 -1091.873892* 0.0280 FIRE: 10 13:27:15 -1091.874479* 0.0227 FIRE: 11 13:27:15 -1091.874918* 0.0268 FIRE: 12 13:27:15 -1091.875241* 0.0296 FIRE: 13 13:27:15 -1091.875462* 0.0299 FIRE: 14 13:27:15 -1091.875632* 0.0270 FIRE: 15 13:27:15 -1091.875793* 0.0201 FIRE: 16 13:27:15 -1091.875928* 0.0160 FIRE: 17 13:27:15 -1091.875958* 0.0132 FIRE: 18 13:27:15 -1091.875974* 0.0129 FIRE: 19 13:27:15 -1091.876005* 0.0123 FIRE: 20 13:27:15 -1091.876048* 0.0115 FIRE: 21 13:27:15 -1091.876101* 0.0104 FIRE: 22 13:27:15 -1091.876159* 0.0091 FIRE: 23 13:27:15 -1091.876218* 0.0077 FIRE: 24 13:27:15 -1091.876275* 0.0066 FIRE: 25 13:27:15 -1091.876331* 0.0063 FIRE: 26 13:27:15 -1091.876381* 0.0057 FIRE: 27 13:27:15 -1091.876420* 0.0048 FIRE: 28 13:27:15 -1091.876445* 0.0036 FIRE: 29 13:27:15 -1091.876453* 0.0033 FIRE: 30 13:27:15 -1091.876454* 0.0033 FIRE: 31 13:27:15 -1091.876456* 0.0032 FIRE: 32 13:27:15 -1091.876458* 0.0031 FIRE: 33 13:27:15 -1091.876461* 0.0029 FIRE: 34 13:27:15 -1091.876464* 0.0028 FIRE: 35 13:27:15 -1091.876468* 0.0025 FIRE: 36 13:27:15 -1091.876471* 0.0023 FIRE: 37 13:27:15 -1091.876475* 0.0020 FIRE: 38 13:27:15 -1091.876479* 0.0017 FIRE: 39 13:27:15 -1091.876482* 0.0016 FIRE: 40 13:27:16 -1091.876485* 0.0018 FIRE: 41 13:27:16 -1091.876487* 0.0020 FIRE: 42 13:27:16 -1091.876489* 0.0019 FIRE: 43 13:27:16 -1091.876491* 0.0017 FIRE: 44 13:27:16 -1091.876493* 0.0018 FIRE: 45 13:27:16 -1091.876496* 0.0017 FIRE: 46 13:27:16 -1091.876498* 0.0012 FIRE: 47 13:27:16 -1091.876500* 0.0014 FIRE: 48 13:27:16 -1091.876499* 0.0017 FIRE: 49 13:27:16 -1091.876500* 0.0017 FIRE: 50 13:27:16 -1091.876500* 0.0015 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.494432 Iterations: 288 Function evaluations: 567 Current VFE: 1.4944324758121184 Energy of Supercell: -1097.7635756202785 Unrelaxed Cell Volume: 2785.1351265328667 Current Relaxed Cell Volume: 2782.437965541178 Current Relaxation Volume: 2.6971609916886337 Current Cell: [[ 1.25890872e+01 0.00000000e+00 0.00000000e+00] [-6.29454316e+00 1.09024692e+01 0.00000000e+00] [ 7.44691864e-05 4.89868602e-05 2.02724566e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:22 -1091.878089* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.494432 Iterations: 255 Function evaluations: 490 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:28 -1091.878089* 0.0008 FIRE: 1 13:27:28 -1091.878089* 0.0007 FIRE: 2 13:27:28 -1091.878089* 0.0005 FIRE: 3 13:27:28 -1091.878090* 0.0003 FIRE: 4 13:27:28 -1091.878090* 0.0002 FIRE: 5 13:27:28 -1091.878090* 0.0003 FIRE: 6 13:27:28 -1091.878090* 0.0003 FIRE: 7 13:27:28 -1091.878090* 0.0003 FIRE: 8 13:27:28 -1091.878090* 0.0002 FIRE: 9 13:27:28 -1091.878090* 0.0002 FIRE: 10 13:27:28 -1091.878090* 0.0002 FIRE: 11 13:27:28 -1091.878090* 0.0002 FIRE: 12 13:27:28 -1091.878090* 0.0002 FIRE: 13 13:27:28 -1091.878090* 0.0002 FIRE: 14 13:27:28 -1091.878090* 0.0001 FIRE: 15 13:27:28 -1091.878090* 0.0001 FIRE: 16 13:27:28 -1091.878090* 0.0002 FIRE: 17 13:27:28 -1091.878090* 0.0001 FIRE: 18 13:27:28 -1091.878090* 0.0001 FIRE: 19 13:27:28 -1091.878090* 0.0001 FIRE: 20 13:27:28 -1091.878090* 0.0001 Optimization terminated successfully. Current function value: 1.494431 Iterations: 346 Function evaluations: 678 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.4944310000844325 Vacancy Formation Energy (unrelaxed): 1.5439889090810084 Unrelaxed Cell Volume: 2785.1351265328667 Relaxed Cell Volume: 2782.437965541178 Relaxation Volume: 2.6971609916886337 Relaxed Cell Vector: [12.58908212048199, -6.294540782967298, 10.902464956977173, -5.035018197596447e-07, 3.662705438982909e-07, 20.272466782045388] Unrelaxed Cell Vector: [12.593310400257785, -6.2966552001288925, 10.906126724366018, 0.0, 0.0, 20.27849980962074] Relaxed Cell: [[ 1.25890821e+01 0.00000000e+00 0.00000000e+00] [-6.29454078e+00 1.09024650e+01 0.00000000e+00] [-5.03501820e-07 3.66270544e-07 2.02724668e+01]] Unrelaxed Cell: [[12.5933104 0. 0. ] [-6.2966552 10.90612672 0. ] [ 0. 0. 20.27849981]] Supercell Size: 6 Unrelaxed Cell: [[15.11197248 0. 0. ] [-7.55598624 13.08735207 0. ] [ 0. 0. 24.33419977]] Unrelaxed Cell Vector: [15.11197248030934, -7.55598624015467, 13.087352069239223, 0.0, 0.0, 24.33419977154489] Unrelaxed Cell Energy: -1896.9354586718166 Energy of Unrelaxed Cell With Vacancy: -1896.9354586718166 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:37 -1891.000415* 0.3105 FIRE: 1 13:27:37 -1891.010822* 0.2712 FIRE: 2 13:27:37 -1891.026055* 0.1986 FIRE: 3 13:27:37 -1891.038438* 0.1033 FIRE: 4 13:27:37 -1891.043086* 0.0516 FIRE: 5 13:27:37 -1891.043360* 0.0499 FIRE: 6 13:27:37 -1891.043868* 0.0464 FIRE: 7 13:27:37 -1891.044536* 0.0414 FIRE: 8 13:27:37 -1891.045271* 0.0352 FIRE: 9 13:27:37 -1891.045979* 0.0280 FIRE: 10 13:27:37 -1891.046585* 0.0226 FIRE: 11 13:27:37 -1891.047050* 0.0267 FIRE: 12 13:27:37 -1891.047407* 0.0294 FIRE: 13 13:27:37 -1891.047669* 0.0298 FIRE: 14 13:27:37 -1891.047885* 0.0267 FIRE: 15 13:27:37 -1891.048091* 0.0198 FIRE: 16 13:27:37 -1891.048261* 0.0136 FIRE: 17 13:27:37 -1891.048300* 0.0115 FIRE: 18 13:27:37 -1891.048315* 0.0113 FIRE: 19 13:27:37 -1891.048342* 0.0110 FIRE: 20 13:27:37 -1891.048380* 0.0104 FIRE: 21 13:27:37 -1891.048427* 0.0097 FIRE: 22 13:27:37 -1891.048478* 0.0088 FIRE: 23 13:27:37 -1891.048531* 0.0078 FIRE: 24 13:27:37 -1891.048582* 0.0066 FIRE: 25 13:27:37 -1891.048633* 0.0053 FIRE: 26 13:27:37 -1891.048680* 0.0049 FIRE: 27 13:27:37 -1891.048718* 0.0043 FIRE: 28 13:27:37 -1891.048744* 0.0032 FIRE: 29 13:27:37 -1891.048758* 0.0029 FIRE: 30 13:27:37 -1891.048761* 0.0034 FIRE: 31 13:27:37 -1891.048763* 0.0034 FIRE: 32 13:27:37 -1891.048765* 0.0033 FIRE: 33 13:27:37 -1891.048768* 0.0031 FIRE: 34 13:27:37 -1891.048773* 0.0030 FIRE: 35 13:27:37 -1891.048777* 0.0027 FIRE: 36 13:27:37 -1891.048783* 0.0025 FIRE: 37 13:27:37 -1891.048788* 0.0022 FIRE: 38 13:27:37 -1891.048794* 0.0022 FIRE: 39 13:27:37 -1891.048800* 0.0022 FIRE: 40 13:27:37 -1891.048805* 0.0021 FIRE: 41 13:27:37 -1891.048811* 0.0019 FIRE: 42 13:27:37 -1891.048815* 0.0015 FIRE: 43 13:27:37 -1891.048820* 0.0010 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.494663 Iterations: 325 Function evaluations: 612 Current VFE: 1.4946626420498887 Energy of Supercell: -1896.9354586718166 Unrelaxed Cell Volume: 4812.713498648789 Current Relaxed Cell Volume: 4810.009985850761 Current Relaxation Volume: 2.7035127980279867 Current Cell: [[ 1.51090139e+01 0.00000000e+00 0.00000000e+00] [-7.55450712e+00 1.30847899e+01 0.00000000e+00] [ 4.90711983e-05 5.39905934e-05 2.43300558e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:46 -1891.049742* 0.0017 FIRE: 1 13:27:46 -1891.049743* 0.0014 FIRE: 2 13:27:46 -1891.049745* 0.0010 FIRE: 3 13:27:46 -1891.049748* 0.0008 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.494657 Iterations: 236 Function evaluations: 463 Current VFE: 1.4946565078421372 Energy of Supercell: -1896.9354586718166 Unrelaxed Cell Volume: 4812.713498648789 Current Relaxed Cell Volume: 4810.008996923707 Current Relaxation Volume: 2.704501725082082 Current Cell: [[ 1.51090129e+01 0.00000000e+00 0.00000000e+00] [-7.55450638e+00 1.30847901e+01 0.00000000e+00] [ 3.38437565e-06 -7.53321717e-07 2.43300520e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:51 -1891.049748* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.494657 Iterations: 160 Function evaluations: 350 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:54 -1891.049748* 0.0008 FIRE: 1 13:27:54 -1891.049748* 0.0008 FIRE: 2 13:27:54 -1891.049750* 0.0008 FIRE: 3 13:27:54 -1891.049751* 0.0007 FIRE: 4 13:27:54 -1891.049753* 0.0007 FIRE: 5 13:27:54 -1891.049755* 0.0006 FIRE: 6 13:27:54 -1891.049758* 0.0005 FIRE: 7 13:27:54 -1891.049760* 0.0004 FIRE: 8 13:27:54 -1891.049762* 0.0003 FIRE: 9 13:27:54 -1891.049764* 0.0002 FIRE: 10 13:27:54 -1891.049766* 0.0002 FIRE: 11 13:27:54 -1891.049766* 0.0001 FIRE: 12 13:27:54 -1891.049766* 0.0001 FIRE: 13 13:27:54 -1891.049766* 0.0001 FIRE: 14 13:27:54 -1891.049766* 0.0001 FIRE: 15 13:27:54 -1891.049766* 0.0000 FIRE: 16 13:27:54 -1891.049766* 0.0000 FIRE: 17 13:27:54 -1891.049766* 0.0000 FIRE: 18 13:27:54 -1891.049766* 0.0000 FIRE: 19 13:27:54 -1891.049766* 0.0000 FIRE: 20 13:27:54 -1891.049766* 0.0000 Optimization terminated successfully. Current function value: 1.494638 Iterations: 196 Function evaluations: 461 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.4946383497015177 Vacancy Formation Energy (unrelaxed): 1.5439889090805536 Unrelaxed Cell Volume: 4812.713498648789 Relaxed Cell Volume: 4810.008996923707 Relaxation Volume: 2.704501725082082 Relaxed Cell Vector: [15.109018806223347, -7.554509250474743, 13.084793550863461, 3.353764777391943e-06, -7.721156386197068e-07, 24.330037783381744] Unrelaxed Cell Vector: [15.11197248030934, -7.55598624015467, 13.087352069239223, 0.0, 0.0, 24.33419977154489] Relaxed Cell: [[ 1.51090188e+01 0.00000000e+00 0.00000000e+00] [-7.55450925e+00 1.30847936e+01 0.00000000e+00] [ 3.35376478e-06 -7.72115639e-07 2.43300378e+01]] Unrelaxed Cell: [[15.11197248 0. 0. ] [-7.55598624 13.08735207 0. ] [ 0. 0. 24.33419977]] Supercell Size: 7 Unrelaxed Cell: [[17.63063456 0. 0. ] [-8.81531728 15.26857741 0. ] [ 0. 0. 28.38989973]] Unrelaxed Cell Vector: [17.6306345603609, -8.81531728018045, 15.268577414112427, 0.0, 0.0, 28.389899733469036] Unrelaxed Cell Energy: -3012.2632515016553 Energy of Unrelaxed Cell With Vacancy: -3012.2632515016553 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:58 -3006.328208* 0.3105 FIRE: 1 13:27:58 -3006.338623* 0.2712 FIRE: 2 13:27:58 -3006.353871* 0.1986 FIRE: 3 13:27:58 -3006.366272* 0.1033 FIRE: 4 13:27:58 -3006.370946* 0.0516 FIRE: 5 13:27:58 -3006.371222* 0.0499 FIRE: 6 13:27:58 -3006.371733* 0.0464 FIRE: 7 13:27:58 -3006.372406* 0.0414 FIRE: 8 13:27:58 -3006.373147* 0.0352 FIRE: 9 13:27:58 -3006.373863* 0.0280 FIRE: 10 13:27:58 -3006.374478* 0.0227 FIRE: 11 13:27:58 -3006.374954* 0.0267 FIRE: 12 13:27:58 -3006.375324* 0.0295 FIRE: 13 13:27:58 -3006.375604* 0.0298 FIRE: 14 13:27:58 -3006.375844* 0.0268 FIRE: 15 13:27:58 -3006.376079* 0.0199 FIRE: 16 13:27:58 -3006.376282* 0.0134 FIRE: 17 13:27:58 -3006.376352* 0.0100 FIRE: 18 13:27:58 -3006.376366* 0.0098 FIRE: 19 13:27:58 -3006.376392* 0.0093 FIRE: 20 13:27:58 -3006.376430* 0.0087 FIRE: 21 13:27:58 -3006.376475* 0.0081 FIRE: 22 13:27:58 -3006.376525* 0.0073 FIRE: 23 13:27:58 -3006.376577* 0.0064 FIRE: 24 13:27:58 -3006.376626* 0.0054 FIRE: 25 13:27:58 -3006.376674* 0.0051 FIRE: 26 13:27:58 -3006.376718* 0.0048 FIRE: 27 13:27:58 -3006.376753* 0.0042 FIRE: 28 13:27:58 -3006.376777* 0.0030 FIRE: 29 13:27:58 -3006.376789* 0.0028 FIRE: 30 13:27:58 -3006.376792* 0.0033 FIRE: 31 13:27:58 -3006.376793* 0.0033 FIRE: 32 13:27:58 -3006.376796* 0.0032 FIRE: 33 13:27:58 -3006.376799* 0.0030 FIRE: 34 13:27:58 -3006.376804* 0.0029 FIRE: 35 13:27:58 -3006.376809* 0.0026 FIRE: 36 13:27:58 -3006.376815* 0.0024 FIRE: 37 13:27:58 -3006.376821* 0.0021 FIRE: 38 13:27:58 -3006.376827* 0.0021 FIRE: 39 13:27:58 -3006.376833* 0.0021 FIRE: 40 13:27:58 -3006.376840* 0.0020 FIRE: 41 13:27:58 -3006.376846* 0.0018 FIRE: 42 13:27:58 -3006.376851* 0.0014 FIRE: 43 13:27:58 -3006.376856* 0.0011 FIRE: 44 13:27:58 -3006.376862* 0.0012 FIRE: 45 13:27:58 -3006.376867* 0.0012 FIRE: 46 13:27:58 -3006.376874* 0.0015 FIRE: 47 13:27:58 -3006.376881* 0.0019 FIRE: 48 13:27:58 -3006.376889* 0.0019 FIRE: 49 13:27:58 -3006.376895* 0.0013 FIRE: 50 13:27:58 -3006.376898* 0.0006 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.494718 Iterations: 307 Function evaluations: 586 Current VFE: 1.4947182515975328 Energy of Supercell: -3012.2632515016553 Unrelaxed Cell Volume: 7642.4107872061795 Current Relaxed Cell Volume: 7639.705968370563 Current Relaxation Volume: 2.7048188356166065 Current Cell: [[ 1.76284619e+01 0.00000000e+00 0.00000000e+00] [-8.81423050e+00 1.52666936e+01 0.00000000e+00] [ 4.74137031e-05 6.01722472e-05 2.83868520e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:28:06 -3006.377479* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.494718 Iterations: 266 Function evaluations: 508 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:28:12 -3006.377479* 0.0006 FIRE: 1 13:28:12 -3006.377479* 0.0006 FIRE: 2 13:28:12 -3006.377480* 0.0004 FIRE: 3 13:28:12 -3006.377480* 0.0003 FIRE: 4 13:28:13 -3006.377481* 0.0001 FIRE: 5 13:28:13 -3006.377481* 0.0001 FIRE: 6 13:28:13 -3006.377481* 0.0001 FIRE: 7 13:28:13 -3006.377481* 0.0001 FIRE: 8 13:28:13 -3006.377481* 0.0001 FIRE: 9 13:28:13 -3006.377481* 0.0001 FIRE: 10 13:28:13 -3006.377481* 0.0001 FIRE: 11 13:28:13 -3006.377481* 0.0001 FIRE: 12 13:28:13 -3006.377481* 0.0001 FIRE: 13 13:28:13 -3006.377481* 0.0001 FIRE: 14 13:28:13 -3006.377481* 0.0001 FIRE: 15 13:28:13 -3006.377481* 0.0001 FIRE: 16 13:28:13 -3006.377481* 0.0001 FIRE: 17 13:28:13 -3006.377481* 0.0001 FIRE: 18 13:28:13 -3006.377481* 0.0001 FIRE: 19 13:28:13 -3006.377481* 0.0001 FIRE: 20 13:28:13 -3006.377481* 0.0001 Optimization terminated successfully. Current function value: 1.494716 Iterations: 289 Function evaluations: 592 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.4947161956329182 Vacancy Formation Energy (unrelaxed): 1.5439889090762335 Unrelaxed Cell Volume: 7642.4107872061795 Relaxed Cell Volume: 7639.705968370563 Relaxation Volume: 2.7048188356166065 Relaxed Cell Vector: [17.62845950261306, -8.814228202314023, 15.266694882652127, 7.656872642222083e-06, -9.770181740531947e-07, 28.386851487391688] Unrelaxed Cell Vector: [17.6306345603609, -8.81531728018045, 15.268577414112427, 0.0, 0.0, 28.389899733469036] Relaxed Cell: [[ 1.76284595e+01 0.00000000e+00 0.00000000e+00] [-8.81422820e+00 1.52666949e+01 0.00000000e+00] [ 7.65687264e-06 -9.77018174e-07 2.83868515e+01]] Unrelaxed Cell: [[17.63063456 0. 0. ] [-8.81531728 15.26857741 0. ] [ 0. 0. 28.38989973]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.5439889090810084, 1.5439889090805536, 1.5439889090762335] Formation Energy By Size: [1.4944310000844325, 1.4946383497015177, 1.4947161956329182] Relaxation Volume By Size: [2.6971609916886337, 2.704501725082082, 2.7048188356166065] [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: [1.54398891 1.54398891] Fitting Results: (array([1.54398891e+00, 1.34910626e-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: [1.494431 1.49463835] Fitting Results: (array([ 1.49492317, -0.06152131]), 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: [2.69716099 2.70450173] Fitting Results: (array([ 2.71458515, -2.1780198 ]), 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: [1.54398891 1.54398891] Fitting Results: (array([1.54398891e+00, 2.52013097e-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: [1.49463835 1.4947162 ] Fitting Results: (array([ 1.4948486 , -0.04541299]), 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: [2.70450173 2.70481884] Fitting Results: (array([ 2.70535817, -0.1849928 ]), 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: [1.54398891 1.54398891 1.54398891] Fitting Results: (array([1.54398891e+00, 8.27218394e-10]), array([4.73038246e-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: [1.494431 1.49463835 1.4947162 ] Fitting Results: (array([ 1.49488974, -0.05684565]), array([2.15713667e-10]), 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: [2.69716099 2.70450173 2.70481884] Fitting Results: (array([ 2.71044872, -1.59951582]), array([3.30219798e-06]), 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: [1.54398891 1.54398891 1.54398891] Fitting Results: (array([ 1.54398891e+00, 1.53137340e-08, -6.17562169e-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: [1.494431 1.49463835 1.4947162 ] Fitting Results: (array([ 1.49477041, 0.04098043, -0.41703393]), 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: [2.69716099 2.70450173 2.70481884] Fitting Results: (array([ 2.69568473, 10.50416224, -51.5981475 ]), 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: [1.54398891 1.54398891 1.54398891] Fitting Results: (array([ 1.54398891e+00, 8.35627140e-09, -1.44772406e-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: [1.494431 1.49463835 1.4947162 ] Fitting Results: (array([ 1.49479186, -0.00600266, -0.97763445]), 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: [2.69716099 2.70450173 2.70481884] Fitting Results: (array([ 2.69833909, 4.69110895, -120.95928709]), 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: [1.54398891 1.54398891 1.54398891] Fitting Results: (array([ 1.54398891e+00, 6.05995674e-09, -4.69145328e-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: [1.494431 1.49463835 1.4947162 ] Fitting Results: (array([ 1.49480583, -0.02150946, -3.16809429]), 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: [2.69716099 2.70450173 2.70481884] Fitting Results: (array([ 2.70006748, 2.77250724, -391.97721399]), 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: [[1.543988909079929, 1.5439889090688859], [1.543988909074979], [1.5439889090573078], [1.543988909060485], [1.5439889090625545]] Formation Energy Fits By Size: [[1.4949231706041075, 1.4948485950123085], [1.494889738547389], [1.4947704109241315], [1.4947918643901712], [1.494805833778479]] Relaxation Volume Fits By Size: [[2.7145851500730824, 2.7053581732186323], [2.710448718754246], [2.6956847297421933], [2.6983390919780765], [2.7000674754809904]] [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" 1.5439889090688859 "source-unit" "eV" "source-std-uncert-value" 2.055964614588306e-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" [ "hcp" ] } "host-a" { "source-value" 2.518662080051557 "source-unit" "angstrom" } "host-b" { "source-value" 2.518662080051557 "source-unit" "angstrom" } "host-c" { "source-value" 4.055699961924148 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Co" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.391054302480906 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.518662080051557 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.518662080051557 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.055699961924148 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Co" ] } } { "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" 1.4948485950123085 "source-unit" "eV" "source-std-uncert-value" 7.821111579920665e-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" [ "hcp" ] } "host-a" { "source-value" 2.518662080051557 "source-unit" "angstrom" } "host-b" { "source-value" 2.518662080051557 "source-unit" "angstrom" } "host-c" { "source-value" 4.055699961924148 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Co" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.391054302480906 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.518662080051557 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.518662080051557 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.055699961924148 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Co" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 2.7053581732186323 "source-unit" "angstrom^3" "source-std-uncert-value" 0.009688007422207686 } "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" [ "hcp" ] } "host-a" { "source-value" 2.518662080051557 "source-unit" "angstrom" } "host-b" { "source-value" 2.518662080051557 "source-unit" "angstrom" } "host-c" { "source-value" 4.055699961924148 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Co" ] } } ]