Element = Lattice = Model = Element: Au Lattice: hcp Model: EAM_Dynamo_ZhouJohnsonWadley_2004_Au__MO_468407568810_005 Computed model cutoff of 6.4511322970688685 Angstroms Computed isolated atomic energy of -5.960464477539062e-08 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: -15.715780 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.888044807314874, total energy = -15.715779699231277 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: -15.715780 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.888044804567471, total energy = -15.715779699231293 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: -15.715780 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.8880448244512067, total energy = -15.71577969923131 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: -15.715780 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.8880448755808175, total energy = -15.715779699231298 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: -15.715780 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 2.888044869806618, total energy = -15.71577969923128 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: -15.715780 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 2.8880448214709755, total energy = -15.715779699231353 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: -15.715780 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 2.8880448564421397, total energy = -15.71577969923129 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: -15.715780 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.8880448146257547, total energy = -15.715779699231259 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: -15.715780 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.8880448173731565, total energy = -15.715779699231248 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: -15.715780 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.888044804148375, total energy = -15.715779699231245 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: -15.715780 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.8880448045674707, total energy = -15.715779699231286 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: -15.715780 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 2.8880448222160324, total energy = -15.715779699231318 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: -15.715780 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.888044824055395, total energy = -15.715779699231309 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: -15.715780 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.8880448165291455, total energy = -15.71577969923132 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: -15.715780 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.8880448250158204, total energy = -15.715779699231275 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)) Optimization terminated successfully. Current function value: -15.715780 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.8880448214709764, total energy = -15.715779699231314 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: -15.715780 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.8880448073148703, total energy = -15.715779699231259 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: -15.715780 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 2.8880448118870845, total energy = -15.715779699231271 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: -15.715780 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.888044805824752, total energy = -15.715779699231257 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: -15.715780 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 2.8880448251962654, total energy = -15.715779699231287 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: -15.715780 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.8880448246723986, total energy = -15.715779699231316 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: -15.715780 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 2.888044844102111, total energy = -15.715779699231314 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: -15.715780 Iterations: 38 Function evaluations: 79 Results for this minimization: a = 2.88804485835135, total energy = -15.71577969923127 Attempting to perform relaxation using initial lattice constant guess of a = 5.125 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 = 5.125 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... 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)) 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 "kim_model.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 "kim_model.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 "kim_model.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 "kim_model.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 "kim_model.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 "kim_model.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 "kim_model.compute" failed. Continuing... ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.88804482] Angstroms and c = 3.7729259556753227 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -15.717934 Iterations: 78 Function evaluations: 163 Results for this minimization: a = 2.8759703652170563, c = 4.755570667254986, total energy = -15.717934363835045 Attempting to perform relaxation using initial lattice constant guess of a = [2.88804482] Angstroms and c = 4.00873382790503 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -15.717934 Iterations: 71 Function evaluations: 155 Results for this minimization: a = 2.875970371981712, c = 4.755570783704398, total energy = -15.717934363835061 Attempting to perform relaxation using initial lattice constant guess of a = [2.88804482] Angstroms and c = 4.244541700134738 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -15.717934 Iterations: 72 Function evaluations: 153 Results for this minimization: a = 2.8759704290150783, c = 4.755570587311004, total energy = -15.71793436383506 Attempting to perform relaxation using initial lattice constant guess of a = [2.88804482] Angstroms and c = 4.480349572364445 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -15.717934 Iterations: 64 Function evaluations: 143 Results for this minimization: a = 2.8759703917420585, c = 4.755570623689195, total energy = -15.717934363835036 Attempting to perform relaxation using initial lattice constant guess of a = [2.88804482] Angstroms and c = 4.7161574445941525 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -15.717934 Iterations: 62 Function evaluations: 138 Results for this minimization: a = 2.8759704183938344, c = 4.755570697036294, total energy = -15.717934363835033 Attempting to perform relaxation using initial lattice constant guess of a = [2.88804482] Angstroms and c = 4.95196531682386 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -15.717934 Iterations: 76 Function evaluations: 159 Results for this minimization: a = 2.8759704383233444, c = 4.755570566592189, total energy = -15.717934363835019 Attempting to perform relaxation using initial lattice constant guess of a = [2.88804482] Angstroms and c = 5.187773189053567 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -15.717934 Iterations: 75 Function evaluations: 160 Results for this minimization: a = 2.875970383074684, c = 4.755570645285468, total energy = -15.717934363835056 Attempting to perform relaxation using initial lattice constant guess of a = [2.88804482] Angstroms and c = 5.423581061283275 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -15.717934 Iterations: 71 Function evaluations: 159 Results for this minimization: a = 2.87597036397628, c = 4.755570739666084, total energy = -15.717934363835075 Attempting to perform relaxation using initial lattice constant guess of a = [2.88804482] Angstroms and c = 5.659388933512982 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -15.717934 Iterations: 74 Function evaluations: 153 Results for this minimization: a = 2.8759703899297007, c = 4.7555707005672385, total energy = -15.717934363835038 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.87597036397628 Angstroms, c = 4.755570739666084 Angstroms, c/a = 1.653553 Total energy: -15.717934363835075 eV Cohesive energy: -3.929483590958769 eV/atom ============================================================================== ==============================================================================