Element = Lattice = Model = Element: Pd Lattice: hcp Model: EAM_Dynamo_ZhouZimmermanWong_2008_PdH__MO_114797992931_000 Computed model cutoff of 5.350000000298038 Angstroms Computed isolated atomic energy of 0.0 eV for species Pd ============================================================================== ============================================================================== 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)) Optimization terminated successfully. Current function value: -15.497049 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.7389633254148085, total energy = -15.497048870506916 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: -15.497049 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.7389633726328633, total energy = -15.497048870506937 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: -15.497049 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.738963330746629, total energy = -15.497048870506951 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: -15.497049 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.738963342030182, total energy = -15.497048870506939 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: -15.497049 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 2.738963335752487, total energy = -15.497048870506987 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: -15.497049 Iterations: 32 Function evaluations: 69 Results for this minimization: a = 2.738963356800377, total energy = -15.497048870506973 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: -15.497049 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 2.7389633273240177, total energy = -15.497048870506951 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: -15.497049 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 2.738963351584971, total energy = -15.497048870506969 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: -15.497049 Iterations: 34 Function evaluations: 71 Results for this minimization: a = 2.738963332632556, total energy = -15.497048870506958 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: -15.497049 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.738963351584971, total energy = -15.497048870506951 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: -15.497049 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 2.738963369512929, total energy = -15.497048870506926 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: -15.497049 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.738963347300886, total energy = -15.49704887050696 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: -15.497049 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.7389633783139273, total energy = -15.497048870506923 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: -15.497049 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.738963342295026, total energy = -15.497048870506953 Attempting to perform relaxation using initial lattice constant guess of a = 3.75 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 = 3.75 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... 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: -15.497049 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.7389633495185963, total energy = -15.497048870506955 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: -15.497049 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 2.738963335752486, total energy = -15.497048870506957 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: -15.497049 Iterations: 36 Function evaluations: 75 Results for this minimization: a = 2.7389633440354384, total energy = -15.497048870506946 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: -15.497049 Iterations: 36 Function evaluations: 75 Results for this minimization: a = 2.7389633631333687, total energy = -15.497048870506948 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: -15.497049 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 2.7389633511775173, total energy = -15.49704887050696 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: -15.497049 Iterations: 38 Function evaluations: 79 Results for this minimization: a = 2.738963330641851, total energy = -15.497048870506953 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: -15.497049 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.7389633416052654, total energy = -15.497048870506935 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: -15.497049 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.73896335004829, total energy = -15.497048870506951 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... ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.73896334] Angstroms and c = 3.5781667182852885 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -15.520868 Iterations: 77 Function evaluations: 164 Results for this minimization: a = 2.711066353517426, c = 4.670322790463938, total energy = -15.520868493117598 Attempting to perform relaxation using initial lattice constant guess of a = [2.73896334] Angstroms and c = 3.801802138178119 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -15.520868 Iterations: 75 Function evaluations: 159 Results for this minimization: a = 2.7110663539497093, c = 4.670322790810879, total energy = -15.520868493117593 Attempting to perform relaxation using initial lattice constant guess of a = [2.73896334] Angstroms and c = 4.02543755807095 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -15.520868 Iterations: 76 Function evaluations: 163 Results for this minimization: a = 2.711066363752395, c = 4.670322797069253, total energy = -15.520868493117568 Attempting to perform relaxation using initial lattice constant guess of a = [2.73896334] Angstroms and c = 4.24907297796378 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -15.498526 Iterations: 67 Function evaluations: 146 Results for this minimization: a = 2.748783051657895, c = 4.431841934762504, total energy = -15.49852604958313 Attempting to perform relaxation using initial lattice constant guess of a = [2.73896334] Angstroms and c = 4.472708397856611 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -15.520868 Iterations: 68 Function evaluations: 143 Results for this minimization: a = 2.7110663656866563, c = 4.670322777483412, total energy = -15.52086849311757 Attempting to perform relaxation using initial lattice constant guess of a = [2.73896334] Angstroms and c = 4.696343817749441 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -15.520868 Iterations: 63 Function evaluations: 141 Results for this minimization: a = 2.7110663451669943, c = 4.670322762642525, total energy = -15.520868493117572 Attempting to perform relaxation using initial lattice constant guess of a = [2.73896334] Angstroms and c = 4.919979237642272 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -15.520868 Iterations: 83 Function evaluations: 174 Results for this minimization: a = 2.7110663659849115, c = 4.670322826618122, total energy = -15.520868493117565 Attempting to perform relaxation using initial lattice constant guess of a = [2.73896334] Angstroms and c = 5.143614657535102 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -15.520868 Iterations: 73 Function evaluations: 159 Results for this minimization: a = 2.7110663343417594, c = 4.670322785971331, total energy = -15.520868493117572 Attempting to perform relaxation using initial lattice constant guess of a = [2.73896334] Angstroms and c = 5.367250077427933 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -15.520868 Iterations: 80 Function evaluations: 168 Results for this minimization: a = 2.711066359341221, c = 4.670322813340693, total energy = -15.520868493117574 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.711066353517426 Angstroms, c = 4.670322790463938 Angstroms, c/a = 1.722688 Total energy: -15.520868493117598 eV Cohesive energy: -3.8802171232793996 eV/atom ============================================================================== ==============================================================================