Element = Lattice = Model = Element: Cu Lattice: hcp Model: EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_CuAgAu__MO_318213562153_000 Computed model cutoff of 6.466292674653265 Angstroms Computed isolated atomic energy of 0.0 eV for species Cu ============================================================================== ============================================================================== 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: -14.136409 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.568961156066507, total energy = -14.136409344549593 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: -14.136409 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.5689611287787564, total energy = -14.136409344549577 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: -14.136409 Iterations: 35 Function evaluations: 73 Results for this minimization: a = 2.568961115553975, total energy = -14.136409344549572 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: -14.136409 Iterations: 34 Function evaluations: 71 Results for this minimization: a = 2.568961161375046, total energy = -14.136409344549554 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: -14.136409 Iterations: 33 Function evaluations: 73 Results for this minimization: a = 2.5689611424313616, total energy = -14.136409344549575 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: -14.136409 Iterations: 33 Function evaluations: 74 Results for this minimization: a = 2.568961203098297, total energy = -14.136409344549483 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: -14.136409 Iterations: 32 Function evaluations: 69 Results for this minimization: a = 2.5689611451700323, total energy = -14.136409344549568 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: -14.136409 Iterations: 34 Function evaluations: 76 Results for this minimization: a = 2.568961162143386, total energy = -14.136409344549598 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: -14.136409 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.5689611423294982, total energy = -14.136409344549572 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: -14.136409 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.568961161514743, total energy = -14.13640934454955 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: -14.136409 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 2.568961156066507, total energy = -14.136409344549557 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: -14.136409 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.568961148592643, total energy = -14.136409344549568 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: -14.136409 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.5689611462876183, total energy = -14.136409344549579 Attempting to perform relaxation using initial lattice constant guess of a = 3.5 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 = 3.5 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... 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: -14.136409 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.5689611640293126, total energy = -14.136409344549552 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: -14.136409 Iterations: 36 Function evaluations: 80 Results for this minimization: a = 2.568961102195317, total energy = -14.136409344549524 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: -14.136409 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.56896116226562, total energy = -14.136409344549536 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: -14.136409 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.568961122445761, total energy = -14.136409344549582 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: -14.136409 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.5689611621433883, total energy = -14.136409344549556 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: -14.136409 Iterations: 38 Function evaluations: 79 Results for this minimization: a = 2.5689611153560654, total energy = -14.136409344549548 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: -14.136409 Iterations: 37 Function evaluations: 82 Results for this minimization: a = 2.568961162120104, total energy = -14.136409344549554 Attempting to perform relaxation using initial lattice constant guess of a = 4.5 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 = 4.5 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 4.625 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 = 4.625 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 4.75 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 = 4.75 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... 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)) Optimization terminated successfully. Current function value: -14.136409 Iterations: 41 Function evaluations: 89 Results for this minimization: a = 2.5689611078705554, total energy = -14.136409344549502 Attempting to perform relaxation using initial lattice constant guess of a = 6.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -14.136409 Iterations: 39 Function evaluations: 81 Results for this minimization: a = 2.5689611415436917, total energy = -14.136409344549543 Attempting to perform relaxation using initial lattice constant guess of a = 6.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -14.136409 Iterations: 40 Function evaluations: 86 Results for this minimization: a = 2.568961156066507, total energy = -14.136409344549543 Attempting to perform relaxation using initial lattice constant guess of a = 6.375 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -14.136409 Iterations: 40 Function evaluations: 87 Results for this minimization: a = 2.568961115553973, total energy = -14.136409344549543 Attempting to perform relaxation using initial lattice constant guess of a = 6.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -14.136409 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.5689610980451048, total energy = -14.136409344549483 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.56896116] Angstroms and c = 3.356076808681908 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -14.149168 Iterations: 71 Function evaluations: 150 Results for this minimization: a = 2.5452596273797363, c = 4.268797987578118, total energy = -14.14916811168202 Attempting to perform relaxation using initial lattice constant guess of a = [2.56896116] Angstroms and c = 3.565831609224527 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -14.149168 Iterations: 74 Function evaluations: 156 Results for this minimization: a = 2.545259646964193, c = 4.268797990577552, total energy = -14.149168111682034 Attempting to perform relaxation using initial lattice constant guess of a = [2.56896116] Angstroms and c = 3.775586409767146 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -14.149168 Iterations: 73 Function evaluations: 151 Results for this minimization: a = 2.545259643714758, c = 4.2687979046084426, total energy = -14.149168111682007 Attempting to perform relaxation using initial lattice constant guess of a = [2.56896116] Angstroms and c = 3.985341210309765 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -14.149168 Iterations: 77 Function evaluations: 161 Results for this minimization: a = 2.545259616101073, c = 4.268797942773821, total energy = -14.14916811168205 Attempting to perform relaxation using initial lattice constant guess of a = [2.56896116] Angstroms and c = 4.195096010852384 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -14.149168 Iterations: 66 Function evaluations: 140 Results for this minimization: a = 2.5452596688902336, c = 4.268797950651782, total energy = -14.149168111682034 Attempting to perform relaxation using initial lattice constant guess of a = [2.56896116] Angstroms and c = 4.404850811395003 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -14.149168 Iterations: 68 Function evaluations: 146 Results for this minimization: a = 2.5452596587123053, c = 4.268797970330818, total energy = -14.149168111682044 Attempting to perform relaxation using initial lattice constant guess of a = [2.56896116] Angstroms and c = 4.614605611937622 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -14.149168 Iterations: 68 Function evaluations: 146 Results for this minimization: a = 2.545259668956243, c = 4.26879783552301, total energy = -14.149168111682046 Attempting to perform relaxation using initial lattice constant guess of a = [2.56896116] Angstroms and c = 4.8243604124802415 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -14.149168 Iterations: 76 Function evaluations: 158 Results for this minimization: a = 2.545259692473622, c = 4.268797894081221, total energy = -14.149168111682023 Attempting to perform relaxation using initial lattice constant guess of a = [2.56896116] Angstroms and c = 5.034115213022861 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -14.149168 Iterations: 74 Function evaluations: 154 Results for this minimization: a = 2.5452596757580412, c = 4.268797873671268, total energy = -14.149168111682018 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.545259616101073 Angstroms, c = 4.268797942773821 Angstroms, c/a = 1.677156 Total energy: -14.14916811168205 eV Cohesive energy: -3.5372920279205124 eV/atom ============================================================================== ==============================================================================