Element = Lattice = Model = Element: Al Lattice: hcp Model: EAM_Dynamo_VailheFarkas_1997_CoAl__MO_284963179498_005 Computed model cutoff of 5.5552287049591635 Angstroms Computed isolated atomic energy of 0.0 eV for species Al ============================================================================== ============================================================================== 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)) Optimization terminated successfully. Current function value: -13.396682 Iterations: 36 Function evaluations: 80 Results for this minimization: a = 2.8705540895462036, total energy = -13.396682232724203 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: -13.396682 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.8705540179275, total energy = -13.396682232724197 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: -13.396682 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.8705540703609596, total energy = -13.396682232724189 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: -13.396682 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.8705540001392373, total energy = -13.396682232724158 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: -13.396682 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 2.8705540306982584, total energy = -13.396682232724206 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: -13.396682 Iterations: 34 Function evaluations: 77 Results for this minimization: a = 2.8705540895462036, total energy = -13.396682232724203 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: -13.396682 Iterations: 33 Function evaluations: 74 Results for this minimization: a = 2.8705540180206297, total energy = -13.396682232724173 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: -13.396682 Iterations: 32 Function evaluations: 69 Results for this minimization: a = 2.870554076693952, total energy = -13.396682232724173 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: -13.396682 Iterations: 34 Function evaluations: 75 Results for this minimization: a = 2.870554106310011, total energy = -13.396682232724158 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: -13.396682 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 2.8705540895462036, total energy = -13.396682232724197 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: -13.396682 Iterations: 36 Function evaluations: 75 Results for this minimization: a = 2.8705540584633127, total energy = -13.396682232724189 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: -13.396682 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.8705540817230935, total energy = -13.396682232724155 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: -13.396682 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.870553983375429, total energy = -13.396682232724125 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: -13.396682 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 2.870554017857648, total energy = -13.396682232724173 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: -13.396682 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.8705540603026742, total energy = -13.396682232724165 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: -13.396682 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 2.8705540895462036, total energy = -13.396682232724158 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: -13.396682 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.8705540834926033, total energy = -13.396682232724178 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: -13.396682 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.8705540239810934, total energy = -13.396682232724174 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: -13.396682 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.8705540090799344, total energy = -13.396682232724167 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: -13.396682 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 2.870554019697008, total energy = -13.396682232724167 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: -13.396682 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.87055403040722, total energy = -13.396682232724185 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: -13.396682 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.8705540806055034, total energy = -13.396682232724155 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: -13.396682 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 2.8705540066788666, total energy = -13.396682232724135 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: -13.396682 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 2.870554059895223, total energy = -13.396682232724155 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: -13.396682 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 2.8705540091934347, total energy = -13.396682232724187 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 = [2.87055403] Angstroms and c = 3.7500760822934893 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -13.416951 Iterations: 70 Function evaluations: 153 Results for this minimization: a = 2.8355589441832265, c = 4.868011487239202, total energy = -13.416951427079928 Attempting to perform relaxation using initial lattice constant guess of a = [2.87055403] Angstroms and c = 3.9844558374368324 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -13.416951 Iterations: 75 Function evaluations: 161 Results for this minimization: a = 2.8355589399426013, c = 4.868011503106995, total energy = -13.41695142707993 Attempting to perform relaxation using initial lattice constant guess of a = [2.87055403] Angstroms and c = 4.2188355925801755 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -13.416951 Iterations: 71 Function evaluations: 152 Results for this minimization: a = 2.835558937494338, c = 4.868011518777006, total energy = -13.416951427079923 Attempting to perform relaxation using initial lattice constant guess of a = [2.87055403] Angstroms and c = 4.453215347723519 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -13.416951 Iterations: 70 Function evaluations: 149 Results for this minimization: a = 2.8355588706561674, c = 4.8680115282185445, total energy = -13.416951427079908 Attempting to perform relaxation using initial lattice constant guess of a = [2.87055403] Angstroms and c = 4.687595102866862 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -13.416951 Iterations: 69 Function evaluations: 150 Results for this minimization: a = 2.835558901929881, c = 4.86801154913892, total energy = -13.416951427079923 Attempting to perform relaxation using initial lattice constant guess of a = [2.87055403] Angstroms and c = 4.921974858010205 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -13.416951 Iterations: 74 Function evaluations: 155 Results for this minimization: a = 2.835558904150658, c = 4.868011519239119, total energy = -13.416951427079935 Attempting to perform relaxation using initial lattice constant guess of a = [2.87055403] Angstroms and c = 5.156354613153548 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -13.416951 Iterations: 75 Function evaluations: 153 Results for this minimization: a = 2.8355589480875594, c = 4.868011466950321, total energy = -13.416951427079919 Attempting to perform relaxation using initial lattice constant guess of a = [2.87055403] Angstroms and c = 5.390734368296891 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -13.416951 Iterations: 74 Function evaluations: 153 Results for this minimization: a = 2.8355589151342167, c = 4.86801146236605, total energy = -13.416951427079912 Attempting to perform relaxation using initial lattice constant guess of a = [2.87055403] Angstroms and c = 5.625114123440234 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -13.416951 Iterations: 82 Function evaluations: 166 Results for this minimization: a = 2.835558930512962, c = 4.86801151421979, total energy = -13.416951427079914 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.835558904150658 Angstroms, c = 4.868011519239119 Angstroms, c/a = 1.716773 Total energy: -13.416951427079935 eV Cohesive energy: -3.3542378567699838 eV/atom ============================================================================== ==============================================================================