Element = Lattice = Model = Element: Al Lattice: hcp Model: EAM_Dynamo_LandaWynblattSiegel_2000_AlPb__MO_699137396381_005 Computed model cutoff of 5.653123721480377 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)) Optimization terminated successfully. Current function value: -13.336081 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.8626250473782426, total energy = -13.336080595263677 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: -13.336081 Iterations: 37 Function evaluations: 77 Results for this minimization: a = 2.8626250333618373, total energy = -13.336080595263667 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: -13.336081 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.862625018507245, total energy = -13.33608059526367 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: -13.336081 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 2.862625021580608, total energy = -13.336080595263677 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: -13.336081 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.862625035736711, total energy = -13.336080595263665 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: -13.336081 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.8626250037923446, total energy = -13.336080595263661 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: -13.336081 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.862625017762184, total energy = -13.336080595263681 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: -13.336081 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.8626250460743905, total energy = -13.336080595263644 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: -13.336081 Iterations: 33 Function evaluations: 73 Results for this minimization: a = 2.8626250114291905, total energy = -13.336080595263676 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: -13.336081 Iterations: 33 Function evaluations: 73 Results for this minimization: a = 2.8626249814871696, total energy = -13.336080595263637 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: -13.336081 Iterations: 34 Function evaluations: 75 Results for this minimization: a = 2.862625005980953, total energy = -13.336080595263681 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: -13.336081 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.8626250504748896, total energy = -13.336080595263656 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: -13.336081 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.8626250177621833, total energy = -13.33608059526367 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: -13.336081 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 2.8626250520814214, total energy = -13.336080595263681 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: -13.336081 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.8626250473782417, total energy = -13.336080595263663 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: -13.336081 Iterations: 35 Function evaluations: 78 Results for this minimization: a = 2.862625017930985, total energy = -13.336080595263661 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: -13.336081 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.862625027773902, total energy = -13.33608059526368 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: -13.336081 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.862625019229014, total energy = -13.336080595263649 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: -13.336081 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.86262503247708, total energy = -13.336080595263654 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: -13.336081 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.8626250114291922, total energy = -13.33608059526365 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: -13.336081 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 2.862625016830859, total energy = -13.336080595263658 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: -13.336081 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.8626250156376045, total energy = -13.33608059526367 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: -13.336081 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 2.8626249744440395, total energy = -13.33608059526362 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: -13.336081 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 2.8626250208588306, total energy = -13.336080595263653 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: -13.336081 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.8626250161236397, total energy = -13.336080595263649 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: -13.336081 Iterations: 39 Function evaluations: 86 Results for this minimization: a = 2.86262506630446, total energy = -13.336080595263635 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)) Optimization terminated successfully. Current function value: -13.336081 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 2.8626250089146197, total energy = -13.336080595263663 Attempting to perform relaxation using initial lattice constant guess of a = 5.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -13.336081 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.8626249847002274, total energy = -13.33608059526361 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.86262502] Angstroms and c = 3.7397176631695914 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -13.366892 Iterations: 76 Function evaluations: 163 Results for this minimization: a = 2.8104935048362574, c = 4.9015649366300655, total energy = -13.366891621598025 Attempting to perform relaxation using initial lattice constant guess of a = [2.86262502] Angstroms and c = 3.973450017117691 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -13.366892 Iterations: 70 Function evaluations: 159 Results for this minimization: a = 2.810493511953431, c = 4.901564837587024, total energy = -13.36689162159805 Attempting to perform relaxation using initial lattice constant guess of a = [2.86262502] Angstroms and c = 4.207182371065791 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -13.366892 Iterations: 70 Function evaluations: 148 Results for this minimization: a = 2.8104935274157095, c = 4.901564830687043, total energy = -13.366891621598013 Attempting to perform relaxation using initial lattice constant guess of a = [2.86262502] Angstroms and c = 4.44091472501389 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -13.366892 Iterations: 70 Function evaluations: 151 Results for this minimization: a = 2.810493550585064, c = 4.901564725064777, total energy = -13.366891621598041 Attempting to perform relaxation using initial lattice constant guess of a = [2.86262502] Angstroms and c = 4.674647078961989 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -13.366892 Iterations: 67 Function evaluations: 145 Results for this minimization: a = 2.810493484329072, c = 4.901564750911803, total energy = -13.366891621598027 Attempting to perform relaxation using initial lattice constant guess of a = [2.86262502] Angstroms and c = 4.908379432910089 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -13.366892 Iterations: 68 Function evaluations: 144 Results for this minimization: a = 2.810493565305367, c = 4.90156483071326, total energy = -13.366891621598038 Attempting to perform relaxation using initial lattice constant guess of a = [2.86262502] Angstroms and c = 5.142111786858189 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -13.366892 Iterations: 66 Function evaluations: 145 Results for this minimization: a = 2.8104934890627806, c = 4.9015648005092, total energy = -13.36689162159804 Attempting to perform relaxation using initial lattice constant guess of a = [2.86262502] Angstroms and c = 5.375844140806288 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -13.366892 Iterations: 72 Function evaluations: 153 Results for this minimization: a = 2.8104935024911817, c = 4.901564778714826, total energy = -13.36689162159803 Attempting to perform relaxation using initial lattice constant guess of a = [2.86262502] Angstroms and c = 5.609576494754387 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -13.366892 Iterations: 79 Function evaluations: 163 Results for this minimization: a = 2.8104935524454735, c = 4.9015647615507305, total energy = -13.366891621598027 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.810493511953431 Angstroms, c = 4.901564837587024 Angstroms, c/a = 1.744023 Total energy: -13.36689162159805 eV Cohesive energy: -3.3417229053995126 eV/atom ============================================================================== ==============================================================================