Element = Lattice = Model = Element: Au Lattice: hcp Model: EAM_Dynamo_GolaPastewka_2018_CuAu__MO_426403318662_000 Computed model cutoff of 5.506790004670631 Angstroms Computed isolated atomic energy of -1.6809841088160345e-21 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)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 2.125 Angstroms Exception message: Calling "compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 2.25 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 = 2.25 Angstroms Exception message: Calling "compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 2.375 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 = 2.375 Angstroms Exception message: Calling "compute" failed. Continuing... 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: -15.660338 Iterations: 46 Function evaluations: 92 Results for this minimization: a = 2.875827285111882, total energy = -15.66033797846586 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: -15.660338 Iterations: 45 Function evaluations: 90 Results for this minimization: a = 2.8758272850536732, total energy = -15.660337978464783 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: -15.660338 Iterations: 42 Function evaluations: 84 Results for this minimization: a = 2.875827285065315, total energy = -15.660337978464987 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: -15.660338 Iterations: 43 Function evaluations: 86 Results for this minimization: a = 2.8758272851060616, total energy = -15.660337978465714 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: -15.660338 Iterations: 42 Function evaluations: 84 Results for this minimization: a = 2.8758272850885978, total energy = -15.660337978465423 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: -15.660338 Iterations: 45 Function evaluations: 90 Results for this minimization: a = 2.8758272850245703, total energy = -15.660337978464272 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: -15.660338 Iterations: 41 Function evaluations: 82 Results for this minimization: a = 2.8758272850885986, total energy = -15.660337978465433 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: -15.660338 Iterations: 43 Function evaluations: 86 Results for this minimization: a = 2.875827285088598, total energy = -15.66033797846543 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: -15.660338 Iterations: 46 Function evaluations: 92 Results for this minimization: a = 2.875827284972183, total energy = -15.660337978463255 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: -15.660338 Iterations: 46 Function evaluations: 92 Results for this minimization: a = 2.8758272850711353, total energy = -15.660337978465067 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: -15.660338 Iterations: 49 Function evaluations: 98 Results for this minimization: a = 2.875827285053674, total energy = -15.66033797846479 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: -15.660338 Iterations: 43 Function evaluations: 86 Results for this minimization: a = 2.8758272849954647, total energy = -15.660337978463717 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)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 4.25 Angstroms Exception message: Calling "compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 4.375 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 = 4.375 Angstroms Exception message: Calling "compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 4.5 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 = 4.5 Angstroms Exception message: Calling "compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 4.625 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 = 4.625 Angstroms Exception message: Calling "compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 4.75 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 = 4.75 Angstroms Exception message: Calling "compute" failed. Continuing... 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: -15.660338 Iterations: 47 Function evaluations: 94 Results for this minimization: a = 2.8758272850885955, total energy = -15.660337978465417 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: -15.660338 Iterations: 49 Function evaluations: 98 Results for this minimization: a = 2.875827285111882, total energy = -15.660337978465849 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: -15.660338 Iterations: 47 Function evaluations: 94 Results for this minimization: a = 2.875827285044938, total energy = -15.660337978464609 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... ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.87582729] Angstroms and c = 3.756965033012026 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -15.660356 Iterations: 82 Function evaluations: 173 Results for this minimization: a = 2.8770559437125245, c = 4.692956123276814, total energy = -15.660355753402413 Attempting to perform relaxation using initial lattice constant guess of a = [2.87582729] Angstroms and c = 3.9917753475752775 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -15.660356 Iterations: 70 Function evaluations: 156 Results for this minimization: a = 2.877055888234566, c = 4.692956355978624, total energy = -15.660355753402447 Attempting to perform relaxation using initial lattice constant guess of a = [2.87582729] Angstroms and c = 4.226585662138529 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -15.660356 Iterations: 70 Function evaluations: 151 Results for this minimization: a = 2.8770559257357737, c = 4.692956143479007, total energy = -15.66035575340247 Attempting to perform relaxation using initial lattice constant guess of a = [2.87582729] Angstroms and c = 4.46139597670178 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -15.660356 Iterations: 68 Function evaluations: 148 Results for this minimization: a = 2.877055914924737, c = 4.692956251397498, total energy = -15.660355753402456 Attempting to perform relaxation using initial lattice constant guess of a = [2.87582729] Angstroms and c = 4.696206291265032 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -15.660356 Iterations: 69 Function evaluations: 148 Results for this minimization: a = 2.877055879201045, c = 4.692956320398848, total energy = -15.66035575340246 Attempting to perform relaxation using initial lattice constant guess of a = [2.87582729] Angstroms and c = 4.931016605828283 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -15.660356 Iterations: 72 Function evaluations: 153 Results for this minimization: a = 2.8770559218199194, c = 4.6929561748978506, total energy = -15.66035575340244 Attempting to perform relaxation using initial lattice constant guess of a = [2.87582729] Angstroms and c = 5.165826920391535 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -15.660356 Iterations: 73 Function evaluations: 155 Results for this minimization: a = 2.877055906835886, c = 4.692956324417269, total energy = -15.660355753402463 Attempting to perform relaxation using initial lattice constant guess of a = [2.87582729] Angstroms and c = 5.400637234954786 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -15.660356 Iterations: 77 Function evaluations: 163 Results for this minimization: a = 2.8770559426023468, c = 4.692956225324066, total energy = -15.660355753402422 Attempting to perform relaxation using initial lattice constant guess of a = [2.87582729] Angstroms and c = 5.635447549518037 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -15.660356 Iterations: 72 Function evaluations: 158 Results for this minimization: a = 2.8770559061837173, c = 4.692956152755473, total energy = -15.66035575340246 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.8770559257357737 Angstroms, c = 4.692956143479007 Angstroms, c/a = 1.631166 Total energy: -15.66035575340247 eV Cohesive energy: -3.9150889383506176 eV/atom ============================================================================== ==============================================================================