Element = Lattice = Model = Element: Au Lattice: hcp Model: EAM_Dynamo_Olsson_2010_Au__MO_228280943430_000 Computed model cutoff of 6.017437198944432 Angstroms Computed isolated atomic energy of 1e-07 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)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 2.125 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... 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: -15.206708 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 2.8846941752359276, total energy = -15.206708198125614 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: -15.206708 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 2.884694145619868, total energy = -15.206708198125604 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: -15.206708 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.8846941720694304, total energy = -15.206708198125574 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: -15.206708 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.884694163256791, total energy = -15.206708198125549 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: -15.206708 Iterations: 34 Function evaluations: 75 Results for this minimization: a = 2.884694163687528, total energy = -15.206708198125563 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: -15.206708 Iterations: 32 Function evaluations: 69 Results for this minimization: a = 2.884694162278902, total energy = -15.206708198125584 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: -15.206708 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 2.8846941769123076, total energy = -15.206708198125586 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: -15.206708 Iterations: 34 Function evaluations: 75 Results for this minimization: a = 2.8846941713709384, total energy = -15.20670819812555 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: -15.206708 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.8846941867843268, total energy = -15.206708198125563 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: -15.206708 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.884694175235926, total energy = -15.206708198125607 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: -15.206708 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.8846941641531867, total energy = -15.206708198125565 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: -15.206708 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.884694181586382, total energy = -15.206708198125568 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: -15.206708 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.884694168897113, total energy = -15.206708198125563 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: -15.206708 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.884694182907695, total energy = -15.206708198125558 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)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 4.25 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 4.375 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 = 4.375 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... 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: -15.206708 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.884694175235923, total energy = -15.206708198125606 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: -15.206708 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.8846941624913573, total energy = -15.206708198125597 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: -15.206708 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.8846941456198705, total energy = -15.206708198125593 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: -15.206708 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.8846941456198665, total energy = -15.206708198125591 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: -15.206708 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 2.8846941844094545, total energy = -15.206708198125538 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: -15.206708 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 2.8846941878495227, total energy = -15.206708198125535 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... ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.88469418] Angstroms and c = 3.7685486897636187 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -15.206921 Iterations: 83 Function evaluations: 175 Results for this minimization: a = 2.8807302203369805, c = 4.724424967414661, total energy = -15.206921009212884 Attempting to perform relaxation using initial lattice constant guess of a = [2.88469418] Angstroms and c = 4.004082982873845 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -15.206921 Iterations: 76 Function evaluations: 168 Results for this minimization: a = 2.8807302074392194, c = 4.7244248099697, total energy = -15.20692100921284 Attempting to perform relaxation using initial lattice constant guess of a = [2.88469418] Angstroms and c = 4.239617275984071 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -15.206921 Iterations: 67 Function evaluations: 141 Results for this minimization: a = 2.8807302020822196, c = 4.724425049058206, total energy = -15.206921009212838 Attempting to perform relaxation using initial lattice constant guess of a = [2.88469418] Angstroms and c = 4.475151569094297 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -15.206921 Iterations: 65 Function evaluations: 146 Results for this minimization: a = 2.880730195727026, c = 4.7244249192200165, total energy = -15.20692100921289 Attempting to perform relaxation using initial lattice constant guess of a = [2.88469418] Angstroms and c = 4.710685862204524 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -15.206921 Iterations: 67 Function evaluations: 148 Results for this minimization: a = 2.880730255990491, c = 4.724424825664602, total energy = -15.206921009212852 Attempting to perform relaxation using initial lattice constant guess of a = [2.88469418] Angstroms and c = 4.94622015531475 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -15.206921 Iterations: 72 Function evaluations: 149 Results for this minimization: a = 2.8807302707352003, c = 4.7244248534418976, total energy = -15.206921009212842 Attempting to perform relaxation using initial lattice constant guess of a = [2.88469418] Angstroms and c = 5.181754448424976 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -15.206921 Iterations: 78 Function evaluations: 166 Results for this minimization: a = 2.8807302051735277, c = 4.724424881718148, total energy = -15.206921009212872 Attempting to perform relaxation using initial lattice constant guess of a = [2.88469418] Angstroms and c = 5.417288741535202 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -15.206921 Iterations: 75 Function evaluations: 155 Results for this minimization: a = 2.8807302111686344, c = 4.724424913839421, total energy = -15.206921009212875 Attempting to perform relaxation using initial lattice constant guess of a = [2.88469418] Angstroms and c = 5.6528230346454285 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -15.206921 Iterations: 70 Function evaluations: 152 Results for this minimization: a = 2.8807302151022367, c = 4.724424906492841, total energy = -15.206921009212865 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.880730195727026 Angstroms, c = 4.7244249192200165 Angstroms, c/a = 1.640010 Total energy: -15.20692100921289 eV Cohesive energy: -3.8017302523032224 eV/atom ============================================================================== ==============================================================================