Element = Lattice = Model = Element: Au Lattice: hcp Model: EAM_Dynamo_OBrienBarrPrice_2018_PtAu__MO_946831081299_000 Computed model cutoff of 5.748849998116498 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 "kim_model.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 "kim_model.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 "kim_model.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 "kim_model.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 "kim_model.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 "kim_model.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 "kim_model.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 "kim_model.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 "kim_model.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: -12.138721 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.936430004984141, total energy = -12.13872065766953 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: -12.138721 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.9364299823646443, total energy = -12.138720657669577 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: -12.138721 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 2.936430006287991, total energy = -12.138720657669516 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: -12.138721 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.9364300090819597, total energy = -12.138720657669518 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: -12.138721 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.9364300099026885, total energy = -12.138720657669523 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: -12.138721 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 2.9364299727603793, total energy = -12.138720657669534 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: -12.138721 Iterations: 32 Function evaluations: 67 Results for this minimization: a = 2.936430003028364, total energy = -12.138720657669555 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: -12.138721 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 2.936430005729198, total energy = -12.138720657669557 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: -12.138721 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.936430003028363, total energy = -12.138720657669554 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: -12.138721 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.93643000915763, total energy = -12.138720657669564 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: -12.138721 Iterations: 34 Function evaluations: 71 Results for this minimization: a = 2.936429977021181, total energy = -12.138720657669529 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: -12.138721 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.936430003587156, total energy = -12.138720657669548 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: -12.138721 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.936430007847956, total energy = -12.138720657669543 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: -12.138721 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.936430024972651, total energy = -12.138720657669495 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: -12.138721 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.936429976118958, total energy = -12.138720657669536 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 "kim_model.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 "kim_model.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: -12.138721 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.9364300049841376, total energy = -12.138720657669527 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: -12.138721 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.936430000816472, total energy = -12.1387206576695 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: -12.138721 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 2.93642998236464, total energy = -12.138720657669573 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: -12.138721 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.936430029012261, total energy = -12.138720657669502 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: -12.138721 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.9364300098270193, total energy = -12.138720657669507 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: -12.138721 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.936429958231744, total energy = -12.138720657669515 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: -12.138721 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.9364300090819597, total energy = -12.138720657669518 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: -12.138721 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.9364299933891695, total energy = -12.13872065766954 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 "kim_model.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 "kim_model.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 "kim_model.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 "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: 0.000000 Iterations: 33 Function evaluations: 97 Results for this minimization: a = 6.0375000000000005, total energy = 0.0 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.93642998] Angstroms and c = 3.8361360651750323 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -12.138736 Iterations: 74 Function evaluations: 161 Results for this minimization: a = 2.937487021380383, c = 4.791725191213073, total energy = -12.138735947128131 Attempting to perform relaxation using initial lattice constant guess of a = [2.93642998] Angstroms and c = 4.075894569248471 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -12.138736 Iterations: 71 Function evaluations: 155 Results for this minimization: a = 2.937487031251209, c = 4.791725103225149, total energy = -12.138735947128124 Attempting to perform relaxation using initial lattice constant guess of a = [2.93642998] Angstroms and c = 4.3156530733219105 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -12.138736 Iterations: 66 Function evaluations: 147 Results for this minimization: a = 2.9374870976326086, c = 4.79172503123157, total energy = -12.138735947128165 Attempting to perform relaxation using initial lattice constant guess of a = [2.93642998] Angstroms and c = 4.55541157739535 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -12.138736 Iterations: 71 Function evaluations: 150 Results for this minimization: a = 2.9374870308165835, c = 4.7917251103938066, total energy = -12.138735947128147 Attempting to perform relaxation using initial lattice constant guess of a = [2.93642998] Angstroms and c = 4.795170081468789 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -12.138736 Iterations: 68 Function evaluations: 146 Results for this minimization: a = 2.937487045002987, c = 4.791725154090074, total energy = -12.13873594712817 Attempting to perform relaxation using initial lattice constant guess of a = [2.93642998] Angstroms and c = 5.034928585542228 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -12.138736 Iterations: 69 Function evaluations: 149 Results for this minimization: a = 2.937487045707155, c = 4.791725118507192, total energy = -12.138735947128163 Attempting to perform relaxation using initial lattice constant guess of a = [2.93642998] Angstroms and c = 5.274687089615667 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -12.138736 Iterations: 74 Function evaluations: 160 Results for this minimization: a = 2.9374870755421427, c = 4.791725060393335, total energy = -12.138735947128168 Attempting to perform relaxation using initial lattice constant guess of a = [2.93642998] Angstroms and c = 5.514445593689106 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -12.138736 Iterations: 76 Function evaluations: 163 Results for this minimization: a = 2.937487108791316, c = 4.791724925959071, total energy = -12.138735947128135 Attempting to perform relaxation using initial lattice constant guess of a = [2.93642998] Angstroms and c = 5.754204097762545 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -12.138736 Iterations: 72 Function evaluations: 157 Results for this minimization: a = 2.9374871107837786, c = 4.7917250208408015, total energy = -12.138735947128142 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.937487045002987 Angstroms, c = 4.791725154090074 Angstroms, c/a = 1.631233 Total energy: -12.13873594712817 eV Cohesive energy: -3.0346839867820425 eV/atom ============================================================================== ==============================================================================