Element = Lattice = Model = Element: Mo Lattice: hcp Model: EAM_Dynamo_SmirnovaKuskinStarikov_2013_UMoXe__MO_679329885632_005 Computed model cutoff of 6.1960960960761104 Angstroms Computed isolated atomic energy of -0.03216188 eV for species Mo ============================================================================== ============================================================================== 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: -26.548134 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.8286277455277746, total energy = -26.548133627666463 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: -26.548134 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.828627743944527, total energy = -26.54813362766649 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: -26.548134 Iterations: 34 Function evaluations: 75 Results for this minimization: a = 2.828627765784039, total energy = -26.548133627666505 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: -26.548134 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.828627742594108, total energy = -26.5481336276665 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: -26.548134 Iterations: 34 Function evaluations: 75 Results for this minimization: a = 2.828627747856082, total energy = -26.54813362766652 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: -26.548134 Iterations: 32 Function evaluations: 70 Results for this minimization: a = 2.828627783246339, total energy = -26.54813362766647 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: -26.548134 Iterations: 32 Function evaluations: 68 Results for this minimization: a = 2.828627765551209, total energy = -26.548133627666438 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: -26.548134 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 2.8286277439445255, total energy = -26.548133627666466 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: -26.548134 Iterations: 35 Function evaluations: 79 Results for this minimization: a = 2.8286277130246162, total energy = -26.54813362766643 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: -26.548134 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.828627766668796, total energy = -26.548133627666477 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: -26.548134 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.8286277471401258, total energy = -26.548133627666488 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: -26.548134 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.82862777262926, total energy = -26.548133627666452 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: -26.548134 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.8286277754756135, total energy = -26.548133627666505 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: -26.548134 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.828627748414874, total energy = -26.548133627666484 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: -2.192667 Iterations: 32 Function evaluations: 66 Results for this minimization: a = 4.273593000628171, total energy = -2.1926669958253924 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: -2.192667 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 4.273592998925595, total energy = -2.192666995825393 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: -2.192667 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 4.273592993617058, total energy = -2.192666995825393 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: -2.192667 Iterations: 34 Function evaluations: 71 Results for this minimization: a = 4.273593000322579, total energy = -2.1926669958253924 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: -2.192667 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 4.2735930020236985, total energy = -2.1926669958253924 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: -26.548134 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.828627765784041, total energy = -26.5481336276665 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: -26.548134 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 2.8286277482053226, total energy = -26.548133627666488 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 = [2.82862775] Angstroms and c = 3.695303815746856 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -26.599716 Iterations: 73 Function evaluations: 154 Results for this minimization: a = 2.9226477815665852, c = 4.490660413609268, total energy = -26.59971598296267 Attempting to perform relaxation using initial lattice constant guess of a = [2.82862775] Angstroms and c = 3.9262603042310342 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -26.599716 Iterations: 71 Function evaluations: 154 Results for this minimization: a = 2.9226477990863877, c = 4.490660375285475, total energy = -26.599715982962596 Attempting to perform relaxation using initial lattice constant guess of a = [2.82862775] Angstroms and c = 4.157216792715213 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -26.599716 Iterations: 70 Function evaluations: 151 Results for this minimization: a = 2.9226478809591794, c = 4.49066036015775, total energy = -26.599715982962618 Attempting to perform relaxation using initial lattice constant guess of a = [2.82862775] Angstroms and c = 4.388173281199391 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -26.599716 Iterations: 62 Function evaluations: 138 Results for this minimization: a = 2.9226478429523626, c = 4.490660411058643, total energy = -26.599715982962646 Attempting to perform relaxation using initial lattice constant guess of a = [2.82862775] Angstroms and c = 4.619129769683569 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -26.599716 Iterations: 72 Function evaluations: 151 Results for this minimization: a = 2.9226477766446477, c = 4.490660380482522, total energy = -26.599715982962657 Attempting to perform relaxation using initial lattice constant guess of a = [2.82862775] Angstroms and c = 4.850086258167748 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -26.599716 Iterations: 67 Function evaluations: 147 Results for this minimization: a = 2.9226478467673456, c = 4.490660471321434, total energy = -26.599715982962636 Attempting to perform relaxation using initial lattice constant guess of a = [2.82862775] Angstroms and c = 5.081042746651926 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -26.599716 Iterations: 70 Function evaluations: 153 Results for this minimization: a = 2.9226477751972024, c = 4.490660489562462, total energy = -26.599715982962632 Attempting to perform relaxation using initial lattice constant guess of a = [2.82862775] Angstroms and c = 5.3119992351361045 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -26.599716 Iterations: 68 Function evaluations: 149 Results for this minimization: a = 2.9226477912006943, c = 4.490660381734429, total energy = -26.59971598296263 Attempting to perform relaxation using initial lattice constant guess of a = [2.82862775] Angstroms and c = 5.542955723620283 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -26.599716 Iterations: 71 Function evaluations: 153 Results for this minimization: a = 2.9226478558871856, c = 4.490660386083789, total energy = -26.599715982962632 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.9226477815665852 Angstroms, c = 4.490660413609268 Angstroms, c/a = 1.536504 Total energy: -26.59971598296267 eV Cohesive energy: -6.649928995740668 eV/atom ============================================================================== ==============================================================================