Element = Lattice = Model = Element: W Lattice: hcp Model: EAM_Dynamo_ZhouJohnsonWadley_2004_W__MO_524392058194_005 Computed model cutoff of 6.128704555593471 Angstroms Computed isolated atomic energy of 0.0 eV for species W ============================================================================== ============================================================================== 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)) Optimization terminated successfully. Current function value: -34.387824 Iterations: 36 Function evaluations: 80 Results for this minimization: a = 2.914822806220037, total energy = -34.38782406450205 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: -34.387824 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 2.9148227869416594, total energy = -34.38782406450217 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: -34.387824 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 2.9148227781057345, total energy = -34.38782406450213 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: -34.387824 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.91482275724411, total energy = -34.3878240645022 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: -34.387824 Iterations: 33 Function evaluations: 74 Results for this minimization: a = 2.9148227746743944, total energy = -34.38782406450216 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: -34.387824 Iterations: 33 Function evaluations: 74 Results for this minimization: a = 2.914822747185827, total energy = -34.38782406450221 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: -34.387824 Iterations: 32 Function evaluations: 72 Results for this minimization: a = 2.9148227869125547, total energy = -34.38782406450217 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: -34.387824 Iterations: 33 Function evaluations: 74 Results for this minimization: a = 2.9148226976394644, total energy = -34.38782406450207 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: -34.387824 Iterations: 33 Function evaluations: 73 Results for this minimization: a = 2.914822771999752, total energy = -34.38782406450226 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: -34.387824 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.9148227706551544, total energy = -34.387824064502134 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: -34.387824 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.914822776935762, total energy = -34.38782406450223 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: -34.387824 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 2.914822773635387, total energy = -34.38782406450211 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: -34.387824 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.9148227470664985, total energy = -34.38782406450217 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: -34.387824 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 2.9148227870464325, total energy = -34.38782406450213 Attempting to perform relaxation using initial lattice constant guess of a = 3.875 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 = 3.875 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... 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)) Optimization terminated successfully. Current function value: -34.387824 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.9148227266967313, total energy = -34.38782406450213 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: -34.387824 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 2.9148228062200334, total energy = -34.38782406450205 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: -34.387824 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.914822757418733, total energy = -34.38782406450221 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: -34.387824 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 2.914822786941655, total energy = -34.387824064502176 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: -34.387824 Iterations: 40 Function evaluations: 87 Results for this minimization: a = 2.9148227175523047, total energy = -34.387824064502155 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: -34.387824 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.914822778105737, total energy = -34.38782406450211 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... 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... Attempting to perform relaxation using initial lattice constant guess of a = 6.25 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 = 6.25 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 = [2.91482277] Angstroms and c = 3.807908523756919 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -34.387824 Iterations: 77 Function evaluations: 166 Results for this minimization: a = 2.9148438958294958, c = 4.759816783535468, total energy = -34.387824078066465 Attempting to perform relaxation using initial lattice constant guess of a = [2.91482277] Angstroms and c = 4.045902806491727 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -34.387824 Iterations: 66 Function evaluations: 152 Results for this minimization: a = 2.9148438398667698, c = 4.759816708991061, total energy = -34.38782407806658 Attempting to perform relaxation using initial lattice constant guess of a = [2.91482277] Angstroms and c = 4.283897089226534 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -34.387824 Iterations: 76 Function evaluations: 159 Results for this minimization: a = 2.914843878600327, c = 4.759816594608171, total energy = -34.38782407806655 Attempting to perform relaxation using initial lattice constant guess of a = [2.91482277] Angstroms and c = 4.521891371961342 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -34.387824 Iterations: 70 Function evaluations: 148 Results for this minimization: a = 2.9148438406177695, c = 4.759816639508086, total energy = -34.38782407806647 Attempting to perform relaxation using initial lattice constant guess of a = [2.91482277] Angstroms and c = 4.759885654696149 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -34.387824 Iterations: 68 Function evaluations: 145 Results for this minimization: a = 2.914843841541319, c = 4.759816750136991, total energy = -34.38782407806652 Attempting to perform relaxation using initial lattice constant guess of a = [2.91482277] Angstroms and c = 4.997879937430957 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -34.387824 Iterations: 77 Function evaluations: 167 Results for this minimization: a = 2.914843871963364, c = 4.759816687573166, total energy = -34.38782407806645 Attempting to perform relaxation using initial lattice constant guess of a = [2.91482277] Angstroms and c = 5.235874220165765 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -34.387824 Iterations: 70 Function evaluations: 156 Results for this minimization: a = 2.914843879785609, c = 4.759816861185741, total energy = -34.387824078066416 Attempting to perform relaxation using initial lattice constant guess of a = [2.91482277] Angstroms and c = 5.473868502900572 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -34.387824 Iterations: 74 Function evaluations: 158 Results for this minimization: a = 2.9148438665860885, c = 4.759816657390278, total energy = -34.38782407806648 Attempting to perform relaxation using initial lattice constant guess of a = [2.91482277] Angstroms and c = 5.71186278563538 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -34.387824 Iterations: 78 Function evaluations: 166 Results for this minimization: a = 2.9148438245319084, c = 4.759816783114644, total energy = -34.38782407806647 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.9148438398667698 Angstroms, c = 4.759816708991061 Angstroms, c/a = 1.632958 Total energy: -34.38782407806658 eV Cohesive energy: -8.596956019516645 eV/atom ============================================================================== ==============================================================================