Element = Lattice = Model = Element: Cu Lattice: hcp Model: EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_CuTa__MO_950828638160_000 Computed model cutoff of 6.395337773300741 Angstroms Computed isolated atomic energy of 0.0 eV for species Cu ============================================================================== ============================================================================== 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)) Optimization terminated successfully. Current function value: -14.136409 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.568961198464968, total energy = -14.136409251039739 Attempting to perform relaxation using initial lattice constant guess of a = 1.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -14.136409 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 2.568961144890636, total energy = -14.136409251039797 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: -14.136409 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.5689611434936532, total energy = -14.13640925103974 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: -14.136409 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.568961161270272, total energy = -14.136409251039774 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: -14.136409 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.568961152259726, total energy = -14.136409251039774 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: -14.136409 Iterations: 33 Function evaluations: 73 Results for this minimization: a = 2.568961149454116, total energy = -14.13640925103977 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: -14.136409 Iterations: 32 Function evaluations: 70 Results for this minimization: a = 2.5689611434936523, total energy = -14.136409251039744 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: -14.136409 Iterations: 32 Function evaluations: 70 Results for this minimization: a = 2.568961156904697, total energy = -14.136409251039746 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: -14.136409 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 2.5689611522189804, total energy = -14.136409251039767 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: -14.136409 Iterations: 35 Function evaluations: 78 Results for this minimization: a = 2.56896113831317, total energy = -14.136409251039764 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: -14.136409 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.5689611434936515, total energy = -14.136409251039748 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: -14.136409 Iterations: 37 Function evaluations: 82 Results for this minimization: a = 2.5689612049609423, total energy = -14.136409251039696 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: -14.136409 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.5689611606998373, total energy = -14.136409251039737 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: -14.136409 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.5689611840061826, total energy = -14.136409251039748 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: -14.136409 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.5689611989539105, total energy = -14.136409251039728 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: -14.136409 Iterations: 37 Function evaluations: 77 Results for this minimization: a = 2.5689611789683093, total energy = -14.136409251039746 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: -14.136409 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 2.568961144890636, total energy = -14.136409251039751 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: -14.136409 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.5689611494541134, total energy = -14.13640925103978 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: -14.136409 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.568961149454115, total energy = -14.136409251039785 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: -14.136409 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.5689611725159933, total energy = -14.136409251039785 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: -14.136409 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.5689611519686846, total energy = -14.13640925103981 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: -14.136409 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.5689611637499183, total energy = -14.136409251039751 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 "kim_model.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 "kim_model.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 "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 4.875 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 = 4.875 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.0 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 = 5.0 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... 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)) Optimization terminated successfully. Current function value: -14.136409 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.5689611426205374, total energy = -14.136409251039765 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: -14.136409 Iterations: 41 Function evaluations: 87 Results for this minimization: a = 2.5689611322886714, total energy = -14.136409251039751 Attempting to perform relaxation using initial lattice constant guess of a = 5.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -14.136409 Iterations: 40 Function evaluations: 84 Results for this minimization: a = 2.5689611614681764, total energy = -14.136409251039776 Attempting to perform relaxation using initial lattice constant guess of a = 6.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -14.136409 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 2.5689611521549445, total energy = -14.136409251039733 Attempting to perform relaxation using initial lattice constant guess of a = 6.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -14.136409 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.568961159512397, total energy = -14.136409251039778 Attempting to perform relaxation using initial lattice constant guess of a = 6.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -14.136409 Iterations: 39 Function evaluations: 81 Results for this minimization: a = 2.5689611746929586, total energy = -14.136409251039762 Attempting to perform relaxation using initial lattice constant guess of a = 6.375 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -14.136409 Iterations: 41 Function evaluations: 88 Results for this minimization: a = 2.568961142865007, total energy = -14.136409251039757 Attempting to perform relaxation using initial lattice constant guess of a = 6.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -14.136409 Iterations: 40 Function evaluations: 85 Results for this minimization: a = 2.5689611924812135, total energy = -14.136409251039789 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.56896115] Angstroms and c = 3.3560767953897335 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -14.149168 Iterations: 70 Function evaluations: 150 Results for this minimization: a = 2.545259694477517, c = 4.268797787026006, total energy = -14.149168111744242 Attempting to perform relaxation using initial lattice constant guess of a = [2.56896115] Angstroms and c = 3.5658315951015918 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -14.149168 Iterations: 76 Function evaluations: 155 Results for this minimization: a = 2.5452596111542984, c = 4.268797990868146, total energy = -14.149168111744302 Attempting to perform relaxation using initial lattice constant guess of a = [2.56896115] Angstroms and c = 3.77558639481345 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -14.149168 Iterations: 70 Function evaluations: 146 Results for this minimization: a = 2.5452596294373535, c = 4.268797919145815, total energy = -14.149168111744283 Attempting to perform relaxation using initial lattice constant guess of a = [2.56896115] Angstroms and c = 3.9853411945253083 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -14.149168 Iterations: 71 Function evaluations: 150 Results for this minimization: a = 2.545259681448875, c = 4.2687979661949145, total energy = -14.14916811174425 Attempting to perform relaxation using initial lattice constant guess of a = [2.56896115] Angstroms and c = 4.195095994237167 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -14.149168 Iterations: 64 Function evaluations: 142 Results for this minimization: a = 2.5452596789346416, c = 4.268797935108878, total energy = -14.149168111744299 Attempting to perform relaxation using initial lattice constant guess of a = [2.56896115] Angstroms and c = 4.404850793949025 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -14.149168 Iterations: 75 Function evaluations: 160 Results for this minimization: a = 2.545259641255453, c = 4.268797910802517, total energy = -14.149168111744286 Attempting to perform relaxation using initial lattice constant guess of a = [2.56896115] Angstroms and c = 4.614605593660883 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -14.149168 Iterations: 69 Function evaluations: 149 Results for this minimization: a = 2.545259640267397, c = 4.268797978798523, total energy = -14.149168111744304 Attempting to perform relaxation using initial lattice constant guess of a = [2.56896115] Angstroms and c = 4.824360393372741 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -14.149168 Iterations: 75 Function evaluations: 167 Results for this minimization: a = 2.545259637942886, c = 4.268797937814975, total energy = -14.149168111744276 Attempting to perform relaxation using initial lattice constant guess of a = [2.56896115] Angstroms and c = 5.0341151930846 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -14.149168 Iterations: 77 Function evaluations: 167 Results for this minimization: a = 2.545259652498961, c = 4.268797927676406, total energy = -14.14916811174429 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.545259640267397 Angstroms, c = 4.268797978798523 Angstroms, c/a = 1.677156 Total energy: -14.149168111744304 eV Cohesive energy: -3.537292027936076 eV/atom ============================================================================== ==============================================================================