Element = Lattice = Model = Element: Au Lattice: hcp Model: EAM_QuinticClampedSpline_Kim_2021_PtAu__MO_463728687265_000 Computed model cutoff of 6.649999795034557 Angstroms Computed isolated atomic energy of 0.0 eV for species Au ============================================================================== ============================================================================== Starting optimization to find optimum lattice constant 'a' with c/a fixed to sqrt(8/3) ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = 1.0 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.0 Angstroms Exception message: Calling "compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.125 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.125 Angstroms Exception message: Calling "compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.25 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.25 Angstroms Exception message: Calling "compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.375 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.375 Angstroms Exception message: Calling "compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.5 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.5 Angstroms Exception message: Calling "compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.625 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.625 Angstroms Exception message: Calling "compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.75 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.75 Angstroms Exception message: Calling "compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.875 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.875 Angstroms Exception message: Calling "compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 2.0 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 2.0 Angstroms Exception message: Calling "compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 2.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -12.133902 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.9371160724200323, total energy = -12.133901767323726 Attempting to perform relaxation using initial lattice constant guess of a = 2.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -12.133902 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 2.9371160812675967, total energy = -12.133901767323698 Attempting to perform relaxation using initial lattice constant guess of a = 2.375 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -12.133902 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.9371160995215155, total energy = -12.13390176732372 Attempting to perform relaxation using initial lattice constant guess of a = 2.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -12.133902 Iterations: 35 Function evaluations: 73 Results for this minimization: a = 2.9371161004528403, total energy = -12.133901767323731 Attempting to perform relaxation using initial lattice constant guess of a = 2.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -12.133902 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 2.937116093561053, total energy = -12.133901767323687 Attempting to perform relaxation using initial lattice constant guess of a = 2.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -12.133902 Iterations: 32 Function evaluations: 70 Results for this minimization: a = 2.937116109579803, total energy = -12.133901767323707 Attempting to perform relaxation using initial lattice constant guess of a = 2.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -12.133902 Iterations: 32 Function evaluations: 71 Results for this minimization: a = 2.937116062641144, total energy = -12.133901767323707 Attempting to perform relaxation using initial lattice constant guess of a = 3.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -12.133902 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 2.937116081546991, total energy = -12.133901767323708 Attempting to perform relaxation using initial lattice constant guess of a = 3.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -12.133902 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.9371161008020863, total energy = -12.13390176732367 Attempting to perform relaxation using initial lattice constant guess of a = 3.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -12.133902 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.937116114050149, total energy = -12.133901767323655 Attempting to perform relaxation using initial lattice constant guess of a = 3.375 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -12.133902 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.93711609467864, total energy = -12.13390176732363 Attempting to perform relaxation using initial lattice constant guess of a = 3.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -12.133902 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.9371161124669003, total energy = -12.133901767323662 Attempting to perform relaxation using initial lattice constant guess of a = 3.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -12.133902 Iterations: 35 Function evaluations: 73 Results for this minimization: a = 2.937116122181759, total energy = -12.13390176732362 Attempting to perform relaxation using initial lattice constant guess of a = 3.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -12.133902 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.9371160762384534, total energy = -12.13390176732371 Attempting to perform relaxation using initial lattice constant guess of a = 3.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -12.133902 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.937116107158361, total energy = -12.133901767323671 Attempting to perform relaxation using initial lattice constant guess of a = 4.0 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 4.0 Angstroms Exception message: Calling "compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 4.125 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 4.125 Angstroms Exception message: Calling "compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 4.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -12.133902 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.9371160724200287, total energy = -12.133901767323723 Attempting to perform relaxation using initial lattice constant guess of a = 4.375 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -12.133902 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.937116075408994, total energy = -12.133901767323774 Attempting to perform relaxation using initial lattice constant guess of a = 4.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -12.133902 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 2.937116081267593, total energy = -12.133901767323696 Attempting to perform relaxation using initial lattice constant guess of a = 4.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -12.133902 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.937116099521516, total energy = -12.13390176732372 Attempting to perform relaxation using initial lattice constant guess of a = 4.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -12.133902 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.9371160995215178, total energy = -12.133901767323723 Attempting to perform relaxation using initial lattice constant guess of a = 4.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -12.133902 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.9371161219198214, total energy = -12.133901767323696 Attempting to perform relaxation using initial lattice constant guess of a = 5.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -12.133902 Iterations: 39 Function evaluations: 81 Results for this minimization: a = 2.9371161004528403, total energy = -12.133901767323731 Attempting to perform relaxation using initial lattice constant guess of a = 5.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -12.133902 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 2.9371160894632284, total energy = -12.133901767323692 Attempting to perform relaxation using initial lattice constant guess of a = 5.25 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 5.25 Angstroms Exception message: Calling "compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.375 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 5.375 Angstroms Exception message: Calling "compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.5 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 5.5 Angstroms Exception message: Calling "compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.625 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 5.625 Angstroms Exception message: Calling "compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.75 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 5.75 Angstroms Exception message: Calling "compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.875 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 5.875 Angstroms Exception message: Calling "compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 6.0 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 6.0 Angstroms Exception message: Calling "compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 6.125 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 6.125 Angstroms Exception message: Calling "compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 6.25 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 6.25 Angstroms Exception message: Calling "compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 6.375 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 6.375 Angstroms Exception message: Calling "compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 6.5 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 6.5 Angstroms Exception message: Calling "compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 6.625 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 6.625 Angstroms Exception message: Calling "compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 6.75 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 6.75 Angstroms Exception message: Calling "compute" failed. Continuing... ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.93711608] Angstroms and c = 3.837032373374888 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -12.133903 Iterations: 76 Function evaluations: 156 Results for this minimization: a = 2.9374321464217577, c = 4.795258910764628, total energy = -12.133903134637727 Attempting to perform relaxation using initial lattice constant guess of a = [2.93711608] Angstroms and c = 4.076846896710818 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -12.133903 Iterations: 68 Function evaluations: 148 Results for this minimization: a = 2.9374320932793805, c = 4.7952591259964334, total energy = -12.133903134637727 Attempting to perform relaxation using initial lattice constant guess of a = [2.93711608] Angstroms and c = 4.316661420046748 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -12.133903 Iterations: 74 Function evaluations: 158 Results for this minimization: a = 2.9374320906527522, c = 4.7952591276838845, total energy = -12.13390313463777 Attempting to perform relaxation using initial lattice constant guess of a = [2.93711608] Angstroms and c = 4.5564759433826785 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -12.133903 Iterations: 66 Function evaluations: 146 Results for this minimization: a = 2.9374320703876062, c = 4.795259171405073, total energy = -12.133903134637743 Attempting to perform relaxation using initial lattice constant guess of a = [2.93711608] Angstroms and c = 4.796290466718609 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -12.133903 Iterations: 67 Function evaluations: 148 Results for this minimization: a = 2.937432076467796, c = 4.795259171363835, total energy = -12.133903134637704 Attempting to perform relaxation using initial lattice constant guess of a = [2.93711608] Angstroms and c = 5.036104990054539 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -12.133903 Iterations: 68 Function evaluations: 153 Results for this minimization: a = 2.937432128376481, c = 4.795258985421708, total energy = -12.13390313463777 Attempting to perform relaxation using initial lattice constant guess of a = [2.93711608] Angstroms and c = 5.275919513390469 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -12.133903 Iterations: 73 Function evaluations: 155 Results for this minimization: a = 2.9374321028651114, c = 4.795259076396908, total energy = -12.133903134637713 Attempting to perform relaxation using initial lattice constant guess of a = [2.93711608] Angstroms and c = 5.515734036726399 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -12.133903 Iterations: 80 Function evaluations: 169 Results for this minimization: a = 2.937432134456177, c = 4.795259169909386, total energy = -12.13390313463774 Attempting to perform relaxation using initial lattice constant guess of a = [2.93711608] Angstroms and c = 5.755548560062329 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -12.133903 Iterations: 77 Function evaluations: 169 Results for this minimization: a = 2.937432099013005, c = 4.795259097953426, total energy = -12.133903134637764 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.9374320906527522 Angstroms, c = 4.7952591276838845 Angstroms, c/a = 1.632466 Total energy: -12.13390313463777 eV Cohesive energy: -3.0334757836594424 eV/atom ============================================================================== ==============================================================================