Element = Lattice = Model = Element: Mo Lattice: hcp Model: EAM_MagneticCubic_DerletNguyenDudarev_2007_Mo__MO_424746498193_002 Computed model cutoff of 4.244692824594714 Angstroms Computed isolated atomic energy of 0.0 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)) Optimization terminated successfully. Current function value: -26.982031 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.8249220691621346, total energy = -26.982030827720106 Attempting to perform relaxation using initial lattice constant guess of a = 1.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -26.982031 Iterations: 40 Function evaluations: 84 Results for this minimization: a = 2.8249220710247753, total energy = -26.982030827720106 Attempting to perform relaxation using initial lattice constant guess of a = 1.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -26.982031 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.824922066181898, total energy = -26.982030827720127 Attempting to perform relaxation using initial lattice constant guess of a = 1.375 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -26.982031 Iterations: 38 Function evaluations: 79 Results for this minimization: a = 2.8249220660014607, total energy = -26.982030827720088 Attempting to perform relaxation using initial lattice constant guess of a = 1.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -26.982031 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.824922078568491, total energy = -26.982030827720095 Attempting to perform relaxation using initial lattice constant guess of a = 1.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -26.982031 Iterations: 38 Function evaluations: 79 Results for this minimization: a = 2.824922075285578, total energy = -26.98203082772009 Attempting to perform relaxation using initial lattice constant guess of a = 1.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -26.982031 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.8249220594763758, total energy = -26.982030827720077 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: -26.982031 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.824922053667251, total energy = -26.98203082772008 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: -26.982031 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.824922060966494, total energy = -26.982030827720084 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: -26.982031 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.8249220632482337, total energy = -26.982030827720102 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: -26.982031 Iterations: 35 Function evaluations: 73 Results for this minimization: a = 2.8249220643192534, total energy = -26.982030827720106 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: -26.982031 Iterations: 34 Function evaluations: 75 Results for this minimization: a = 2.824922074005007, total energy = -26.982030827720084 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: -26.982031 Iterations: 35 Function evaluations: 73 Results for this minimization: a = 2.824922066181898, total energy = -26.98203082772009 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: -26.982031 Iterations: 32 Function evaluations: 67 Results for this minimization: a = 2.8249220772413537, total energy = -26.982030827720077 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: -26.982031 Iterations: 32 Function evaluations: 70 Results for this minimization: a = 2.8249220636324024, total energy = -26.982030827720077 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: -26.982031 Iterations: 33 Function evaluations: 69 Results for this minimization: a = 2.824922067299485, total energy = -26.982030827720095 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: -26.982031 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.8249220791272815, total energy = -26.982030827720088 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: -26.982031 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 2.824922064319253, total energy = -26.982030827720084 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: -26.982031 Iterations: 36 Function evaluations: 75 Results for this minimization: a = 2.8249220677185805, total energy = -26.982030827720084 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: -26.982031 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 2.8249220618046813, total energy = -26.98203082772008 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: -26.982031 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.8249220747966306, total energy = -26.982030827720095 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: -26.982031 Iterations: 35 Function evaluations: 73 Results for this minimization: a = 2.824922075943321, total energy = -26.98203082772008 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: -26.982031 Iterations: 38 Function evaluations: 79 Results for this minimization: a = 2.8249220665893517, total energy = -26.982030827720088 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: -26.982031 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.824922056496141, total energy = -26.982030827720074 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: -26.982031 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.8249220788478837, total energy = -26.98203082772008 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: -26.982031 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.8249220576137315, total energy = -26.982030827720077 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: -26.982031 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.824922066414727, total energy = -26.982030827720088 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.82492207] Angstroms and c = 3.690462733479692 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -26.982031 Iterations: 75 Function evaluations: 161 Results for this minimization: a = 2.824922084832588, c = 4.613078385767407, total energy = -26.982030827720095 Attempting to perform relaxation using initial lattice constant guess of a = [2.82492207] Angstroms and c = 3.9211166543221725 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -26.982031 Iterations: 74 Function evaluations: 156 Results for this minimization: a = 2.8249220722042696, c = 4.613078412436495, total energy = -26.982030827720106 Attempting to perform relaxation using initial lattice constant guess of a = [2.82492207] Angstroms and c = 4.151770575164653 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -26.982031 Iterations: 73 Function evaluations: 152 Results for this minimization: a = 2.8249220608219447, c = 4.613078431914596, total energy = -26.982030827720084 Attempting to perform relaxation using initial lattice constant guess of a = [2.82492207] Angstroms and c = 4.382424496007134 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -26.982031 Iterations: 68 Function evaluations: 144 Results for this minimization: a = 2.8249220692761137, c = 4.613078397711982, total energy = -26.98203082772009 Attempting to perform relaxation using initial lattice constant guess of a = [2.82492207] Angstroms and c = 4.613078416849614 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -26.982031 Iterations: 67 Function evaluations: 139 Results for this minimization: a = 2.8249220686526906, c = 4.613078422366337, total energy = -26.98203082772011 Attempting to perform relaxation using initial lattice constant guess of a = [2.82492207] Angstroms and c = 4.843732337692096 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -26.982031 Iterations: 72 Function evaluations: 149 Results for this minimization: a = 2.824922060293811, c = 4.61307845294963, total energy = -26.982030827720095 Attempting to perform relaxation using initial lattice constant guess of a = [2.82492207] Angstroms and c = 5.074386258534576 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -26.982031 Iterations: 70 Function evaluations: 158 Results for this minimization: a = 2.8249220632084877, c = 4.613078383658696, total energy = -26.982030827720095 Attempting to perform relaxation using initial lattice constant guess of a = [2.82492207] Angstroms and c = 5.305040179377057 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -26.982031 Iterations: 70 Function evaluations: 148 Results for this minimization: a = 2.8249220693821937, c = 4.613078445535628, total energy = -26.982030827720102 Attempting to perform relaxation using initial lattice constant guess of a = [2.82492207] Angstroms and c = 5.535694100219537 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -26.982031 Iterations: 74 Function evaluations: 157 Results for this minimization: a = 2.8249220666731842, c = 4.613078495486525, total energy = -26.982030827720074 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = [2.82492207] Angstroms, c = [4.61307842] Angstroms, c/a = 1.632993 Total energy: -26.982030827720127 eV Cohesive energy: -6.745507706930032 eV/atom ============================================================================== ============================================================================== Potential info: Mo potential Atomic number: 42 Potential info: Mo potential Atomic number: 42 Potential info: Mo potential Atomic number: 42 Potential info: Mo potential Atomic number: 42 Potential info: Mo potential Atomic number: 42 Potential info: Mo potential Atomic number: 42 Potential info: Mo potential Atomic number: 42 Potential info: Mo potential Atomic number: 42 Potential info: Mo potential Atomic number: 42 Potential info: Mo potential Atomic number: 42 Potential info: Mo potential Atomic number: 42 Potential info: Mo potential Atomic number: 42 Potential info: Mo potential Atomic number: 42 Potential info: Mo potential Atomic number: 42 Potential info: Mo potential Atomic number: 42 Potential info: Mo potential Atomic number: 42