Element = Lattice = Model = Element: Au Lattice: hcp Model: EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Au__MO_684444719999_000 Computed model cutoff of 6.451132145971094 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: -15.715780 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.888052127463744, total energy = -15.715779800353436 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: 36 Function evaluations: 77 Results for this minimization: a = 2.8880521282553673, total energy = -15.715779800353431 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: 36 Function evaluations: 76 Results for this minimization: a = 2.8880521267885335, total energy = -15.715779800353467 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: 34 Function evaluations: 74 Results for this minimization: a = 2.888052113354206, total energy = -15.715779800353465 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: 34 Function evaluations: 72 Results for this minimization: a = 2.8880521092389246, total energy = -15.715779800353442 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: 70 Results for this minimization: a = 2.888052156567574, total energy = -15.715779800353438 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: 34 Function evaluations: 76 Results for this minimization: a = 2.8880521447397767, total energy = -15.715779800353474 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: 33 Function evaluations: 70 Results for this minimization: a = 2.8880521056242285, total energy = -15.715779800353483 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: 33 Function evaluations: 70 Results for this minimization: a = 2.8880521257815417, total energy = -15.715779800353463 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: 74 Results for this minimization: a = 2.8880521241575474, total energy = -15.715779800353447 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: 35 Function evaluations: 74 Results for this minimization: a = 2.888052118825725, total energy = -15.715779800353465 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: 36 Function evaluations: 78 Results for this minimization: a = 2.8880521645303805, total energy = -15.715779800353381 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: 35 Function evaluations: 75 Results for this minimization: a = 2.88805213049054, total energy = -15.715779800353442 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: 77 Results for this minimization: a = 2.8880521059036255, total energy = -15.715779800353454 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: 36 Function evaluations: 78 Results for this minimization: a = 2.8880521151237164, total energy = -15.715779800353458 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: 37 Function evaluations: 79 Results for this minimization: a = 2.8880521314684304, total energy = -15.71577980035344 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: 37 Function evaluations: 79 Results for this minimization: a = 2.8880521290469887, total energy = -15.715779800353483 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: 82 Results for this minimization: a = 2.888052126392722, total energy = -15.715779800353475 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: 38 Function evaluations: 81 Results for this minimization: a = 2.8880521081387958, total energy = -15.71577980035344 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: 81 Results for this minimization: a = 2.8880521304905398, total energy = -15.715779800353438 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: 39 Function evaluations: 86 Results for this minimization: a = 2.8880521466955553, total energy = -15.715779800353406 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: 38 Function evaluations: 82 Results for this minimization: a = 2.8880521256709444, total energy = -15.715779800353415 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: 37 Function evaluations: 78 Results for this minimization: a = 2.888052113354206, total energy = -15.71577980035345 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 = [2.88805211] Angstroms and c = 3.7729354716532844 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -15.717935 Iterations: 69 Function evaluations: 150 Results for this minimization: a = 2.8759691633215176, c = 4.755630321883173, total energy = -15.717934810192862 Attempting to perform relaxation using initial lattice constant guess of a = [2.88805211] Angstroms and c = 4.008743938631615 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -15.717935 Iterations: 71 Function evaluations: 155 Results for this minimization: a = 2.8759691572373165, c = 4.755630362098012, total energy = -15.717934810192851 Attempting to perform relaxation using initial lattice constant guess of a = [2.88805211] Angstroms and c = 4.244552405609946 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -15.717935 Iterations: 71 Function evaluations: 149 Results for this minimization: a = 2.8759691572992874, c = 4.755630397363367, total energy = -15.71793481019286 Attempting to perform relaxation using initial lattice constant guess of a = [2.88805211] Angstroms and c = 4.480360872588276 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -15.717935 Iterations: 69 Function evaluations: 150 Results for this minimization: a = 2.875969149008271, c = 4.75563039903143, total energy = -15.717934810192865 Attempting to perform relaxation using initial lattice constant guess of a = [2.88805211] Angstroms and c = 4.716169339566607 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -15.717935 Iterations: 70 Function evaluations: 152 Results for this minimization: a = 2.8759691463231905, c = 4.7556303479876085, total energy = -15.717934810192864 Attempting to perform relaxation using initial lattice constant guess of a = [2.88805211] Angstroms and c = 4.951977806544938 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -15.717935 Iterations: 69 Function evaluations: 148 Results for this minimization: a = 2.875969136863884, c = 4.755630424484263, total energy = -15.71793481019285 Attempting to perform relaxation using initial lattice constant guess of a = [2.88805211] Angstroms and c = 5.187786273523269 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -15.717935 Iterations: 71 Function evaluations: 152 Results for this minimization: a = 2.87596916257095, c = 4.755630329981937, total energy = -15.717934810192878 Attempting to perform relaxation using initial lattice constant guess of a = [2.88805211] Angstroms and c = 5.423594740501599 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -15.717935 Iterations: 70 Function evaluations: 156 Results for this minimization: a = 2.875969152950931, c = 4.755630420662637, total energy = -15.717934810192887 Attempting to perform relaxation using initial lattice constant guess of a = [2.88805211] Angstroms and c = 5.659403207479929 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -15.717935 Iterations: 70 Function evaluations: 156 Results for this minimization: a = 2.875969243300245, c = 4.755630108741835, total energy = -15.717934810192776 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.875969152950931 Angstroms, c = 4.755630420662637 Angstroms, c/a = 1.653575 Total energy: -15.717934810192887 eV Cohesive energy: -3.9294837025482217 eV/atom ============================================================================== ==============================================================================