Element = Lattice = Model = Element: Co Lattice: hcp Model: EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Co__MO_247800397145_000 Computed model cutoff of 5.603539389371879 Angstroms Computed isolated atomic energy of 0.0 eV for species Co ============================================================================== ============================================================================== 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: -17.640009 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.505976692587139, total energy = -17.640008863907433 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: -17.640009 Iterations: 40 Function evaluations: 84 Results for this minimization: a = 2.5059766611084364, total energy = -17.640008863907443 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: -17.640009 Iterations: 40 Function evaluations: 87 Results for this minimization: a = 2.5059767041413576, total energy = -17.640008863907408 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: -17.640009 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.5059766262769703, total energy = -17.640008863907347 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: -17.640009 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 2.5059766937047243, total energy = -17.64000886390748 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: -17.640009 Iterations: 40 Function evaluations: 85 Results for this minimization: a = 2.5059766593156376, total energy = -17.640008863907465 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: -17.640009 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 2.505976662295869, total energy = -17.64000886390743 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: -17.640009 Iterations: 40 Function evaluations: 87 Results for this minimization: a = 2.5059766608173946, total energy = -17.640008863907422 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: -17.640009 Iterations: 41 Function evaluations: 87 Results for this minimization: a = 2.5059766888618444, total energy = -17.64000886390744 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: -17.640009 Iterations: 41 Function evaluations: 88 Results for this minimization: a = 2.5059766677441075, total energy = -17.640008863907447 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: -17.640009 Iterations: 40 Function evaluations: 84 Results for this minimization: a = 2.5059767051425306, total energy = -17.64000886390741 Attempting to perform relaxation using initial lattice constant guess of a = 3.375 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 = 3.375 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 3.5 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 = 3.5 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 3.625 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 = 3.625 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 3.75 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 = 3.75 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... 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: -17.640009 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.505976664181795, total energy = -17.640008863907433 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: -17.640009 Iterations: 42 Function evaluations: 89 Results for this minimization: a = 2.5059766918420783, total energy = -17.64000886390746 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: -17.640009 Iterations: 42 Function evaluations: 88 Results for this minimization: a = 2.505976661943715, total energy = -17.64000886390743 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: -17.640009 Iterations: 43 Function evaluations: 93 Results for this minimization: a = 2.505976661108433, total energy = -17.640008863907415 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)) 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)) 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 = [2.50597669] Angstroms and c = 3.27379424367116 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -17.640527 Iterations: 150 Function evaluations: 302 Results for this minimization: a = 2.5073139295824713, c = 4.07804861625067, total energy = -17.640526573793455 Attempting to perform relaxation using initial lattice constant guess of a = [2.50597669] Angstroms and c = 3.4784063839006074 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -17.640162 Iterations: 78 Function evaluations: 169 Results for this minimization: a = 2.5120250506749406, c = 4.075252897509148, total energy = -17.640162014765274 Attempting to perform relaxation using initial lattice constant guess of a = [2.50597669] Angstroms and c = 3.683018524130055 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -17.640527 Iterations: 133 Function evaluations: 256 Results for this minimization: a = 2.5073139298401537, c = 4.078048613506111, total energy = -17.640526573793483 Attempting to perform relaxation using initial lattice constant guess of a = [2.50597669] Angstroms and c = 3.8876306643595027 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -17.640527 Iterations: 125 Function evaluations: 253 Results for this minimization: a = 2.5073139355170757, c = 4.078048553007797, total energy = -17.64052657379348 Attempting to perform relaxation using initial lattice constant guess of a = [2.50597669] Angstroms and c = 4.092242804588951 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -17.640527 Iterations: 127 Function evaluations: 255 Results for this minimization: a = 2.50731392689387, c = 4.078048644903493, total energy = -17.640526573793455 Attempting to perform relaxation using initial lattice constant guess of a = [2.50597669] Angstroms and c = 4.2968549448183975 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -17.640527 Iterations: 130 Function evaluations: 270 Results for this minimization: a = 2.5073139434718357, c = 4.07804846823049, total energy = -17.640526573793412 Attempting to perform relaxation using initial lattice constant guess of a = [2.50597669] Angstroms and c = 4.501467085047846 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -17.640162 Iterations: 72 Function evaluations: 150 Results for this minimization: a = 2.512025022914199, c = 4.0752530439967884, total energy = -17.640162014765284 Attempting to perform relaxation using initial lattice constant guess of a = [2.50597669] Angstroms and c = 4.706079225277293 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -17.640527 Iterations: 129 Function evaluations: 269 Results for this minimization: a = 2.507313930965542, c = 4.078048601512288, total energy = -17.64052657379349 Attempting to perform relaxation using initial lattice constant guess of a = [2.50597669] Angstroms and c = 4.910691365506741 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -17.640527 Iterations: 154 Function evaluations: 307 Results for this minimization: a = 2.507313928358145, c = 4.078048629300177, total energy = -17.640526573793462 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.507313930965542 Angstroms, c = 4.078048601512288 Angstroms, c/a = 1.626461 Total energy: -17.64052657379349 eV Cohesive energy: -4.410131643448373 eV/atom ============================================================================== ==============================================================================