Element = Lattice = Model = Element: Au Lattice: hcp Model: EAM_Dynamo_AdamsFoilesWolfer_1989_Au__MO_087738844640_000 Computed model cutoff of 5.550000004470357 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)) Optimization terminated successfully. Current function value: -15.715552 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.8843713752925426, total energy = -15.715551906867809 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: -15.715552 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 2.8843713164329543, total energy = -15.715551906867796 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: -15.715552 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.884371346235276, total energy = -15.715551906867784 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: -15.715552 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.8843713263049704, total energy = -15.71555190686779 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: -15.715552 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.884371324442327, total energy = -15.715551906867788 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: -15.715552 Iterations: 34 Function evaluations: 75 Results for this minimization: a = 2.8843713585287336, total energy = -15.715551906867823 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: -15.715552 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 2.8843713313341155, total energy = -15.715551906867814 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: -15.715552 Iterations: 32 Function evaluations: 69 Results for this minimization: a = 2.884371339157223, total energy = -15.715551906867876 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: -15.715552 Iterations: 33 Function evaluations: 68 Results for this minimization: a = 2.8843713456764815, total energy = -15.7155519068678 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: -15.715552 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.884371356049087, total energy = -15.715551906867818 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: -15.715552 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.8843713218346227, total energy = -15.715551906867825 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: -15.715552 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.884371324442326, total energy = -15.715551906867761 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: -15.715552 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 2.88437135836575, total energy = -15.71555190686786 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: -15.715552 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 2.884371323967933, total energy = -15.715551906867761 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: -15.715552 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 2.8843713579699397, total energy = -15.715551906867837 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: -15.715552 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.884371325012759, total energy = -15.715551906867866 Attempting to perform relaxation using initial lattice constant guess of a = 4.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -15.715552 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.884371375292539, total energy = -15.715551906867818 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: -15.715552 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 2.8843713149428374, total energy = -15.71555190686774 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: -15.715552 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 2.8843713164329507, total energy = -15.715551906867802 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: -15.715552 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.8843713419046253, total energy = -15.715551906867837 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: -15.715552 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.8843713461828844, total energy = -15.715551906867791 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: -15.715552 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.8843713545240446, total energy = -15.715551906867898 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: -15.715552 Iterations: 40 Function evaluations: 87 Results for this minimization: a = 2.884371326304973, total energy = -15.715551906867802 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: -15.715552 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 2.884371319413182, total energy = -15.715551906867736 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: -15.715552 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.884371342137456, total energy = -15.715551906867837 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... ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.88437135] Angstroms and c = 3.76812695855161 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -15.715609 Iterations: 76 Function evaluations: 166 Results for this minimization: a = 2.886414585996443, c = 4.7034984555572965, total energy = -15.715609004758145 Attempting to perform relaxation using initial lattice constant guess of a = [2.88437135] Angstroms and c = 4.0036348934610855 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -15.715609 Iterations: 75 Function evaluations: 160 Results for this minimization: a = 2.8864146290997947, c = 4.703498264694302, total energy = -15.715609004758198 Attempting to perform relaxation using initial lattice constant guess of a = [2.88437135] Angstroms and c = 4.239142828370561 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -15.715609 Iterations: 66 Function evaluations: 148 Results for this minimization: a = 2.886414663317931, c = 4.7034981948878105, total energy = -15.715609004758175 Attempting to perform relaxation using initial lattice constant guess of a = [2.88437135] Angstroms and c = 4.474650763280036 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -15.715609 Iterations: 68 Function evaluations: 149 Results for this minimization: a = 2.886414685031823, c = 4.703498390794495, total energy = -15.715609004758154 Attempting to perform relaxation using initial lattice constant guess of a = [2.88437135] Angstroms and c = 4.710158698189511 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -15.715609 Iterations: 64 Function evaluations: 141 Results for this minimization: a = 2.886414548033891, c = 4.703498499330412, total energy = -15.715609004758123 Attempting to perform relaxation using initial lattice constant guess of a = [2.88437135] Angstroms and c = 4.945666633098987 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -15.715609 Iterations: 69 Function evaluations: 155 Results for this minimization: a = 2.8864146386955207, c = 4.703498317978102, total energy = -15.715609004758177 Attempting to perform relaxation using initial lattice constant guess of a = [2.88437135] Angstroms and c = 5.181174568008462 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -15.715609 Iterations: 72 Function evaluations: 150 Results for this minimization: a = 2.886414580180852, c = 4.703498464616706, total energy = -15.715609004758235 Attempting to perform relaxation using initial lattice constant guess of a = [2.88437135] Angstroms and c = 5.416682502917937 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -15.715609 Iterations: 72 Function evaluations: 154 Results for this minimization: a = 2.8864146316362937, c = 4.703498433738089, total energy = -15.715609004758175 Attempting to perform relaxation using initial lattice constant guess of a = [2.88437135] Angstroms and c = 5.652190437827413 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -15.715609 Iterations: 77 Function evaluations: 166 Results for this minimization: a = 2.886414634089074, c = 4.703498348007432, total energy = -15.715609004758216 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.886414580180852 Angstroms, c = 4.703498464616706 Angstroms, c/a = 1.629530 Total energy: -15.715609004758235 eV Cohesive energy: -3.928902251189559 eV/atom ============================================================================== ==============================================================================