Element = Lattice = Model = Element: Pt Lattice: hcp Model: EAM_Dynamo_OBrienBarrPrice_2018_PtAu__MO_946831081299_000 Computed model cutoff of 5.501598414033661 Angstroms Computed isolated atomic energy of 0.0 eV for species Pt ============================================================================== ============================================================================== 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)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 2.125 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 2.25 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 = 2.25 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 2.375 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 = 2.375 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... 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: -21.906196 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 2.8028794820420444, total energy = -21.90619643407159 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: -21.906196 Iterations: 33 Function evaluations: 73 Results for this minimization: a = 2.8028794943355018, total energy = -21.906196434071642 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: -21.906196 Iterations: 32 Function evaluations: 71 Results for this minimization: a = 2.802879508398473, total energy = -21.906196434071603 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: -21.906196 Iterations: 32 Function evaluations: 71 Results for this minimization: a = 2.802879487723112, total energy = -21.906196434071653 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: -21.906196 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 2.80287950746715, total energy = -21.906196434071585 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: -21.906196 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 2.8028795024147257, total energy = -21.906196434071624 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: -21.906196 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.8028794978978113, total energy = -21.906196434071635 Attempting to perform relaxation using initial lattice constant guess of a = 3.375 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 = 3.375 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... 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: -21.906196 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.802879499061964, total energy = -21.906196434071635 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: -21.906196 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.8028794892685234, total energy = -21.906196434071642 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: -21.906196 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 2.8028795400168747, total energy = -21.906196434071504 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)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 4.125 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 4.25 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 = 4.25 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 4.375 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 = 4.375 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... 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)) Optimization terminated successfully. Current function value: -21.906196 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.8028794860932944, total energy = -21.90619643407165 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... ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.80287949] Angstroms and c = 3.661666429565404 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -21.951971 Iterations: 72 Function evaluations: 149 Results for this minimization: a = 2.85502921113376, c = 4.363875581867781, total energy = -21.951971333726263 Attempting to perform relaxation using initial lattice constant guess of a = [2.80287949] Angstroms and c = 3.8905205814132415 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -21.951971 Iterations: 71 Function evaluations: 154 Results for this minimization: a = 2.8550291586927745, c = 4.363875690846068, total energy = -21.951971333726274 Attempting to perform relaxation using initial lattice constant guess of a = [2.80287949] Angstroms and c = 4.119374733261079 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -21.951971 Iterations: 78 Function evaluations: 161 Results for this minimization: a = 2.855029226896692, c = 4.363875544328952, total energy = -21.95197133372628 Attempting to perform relaxation using initial lattice constant guess of a = [2.80287949] Angstroms and c = 4.348228885108917 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -21.951971 Iterations: 64 Function evaluations: 138 Results for this minimization: a = 2.8550292177738585, c = 4.363875538827822, total energy = -21.95197133372628 Attempting to perform relaxation using initial lattice constant guess of a = [2.80287949] Angstroms and c = 4.577083036956754 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -21.951971 Iterations: 70 Function evaluations: 151 Results for this minimization: a = 2.8550291445481584, c = 4.363875692066327, total energy = -21.95197133372624 Attempting to perform relaxation using initial lattice constant guess of a = [2.80287949] Angstroms and c = 4.805937188804592 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -21.951971 Iterations: 76 Function evaluations: 159 Results for this minimization: a = 2.8550291958507934, c = 4.363875591804186, total energy = -21.95197133372627 Attempting to perform relaxation using initial lattice constant guess of a = [2.80287949] Angstroms and c = 5.034791340652429 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -21.951971 Iterations: 70 Function evaluations: 150 Results for this minimization: a = 2.855029210657457, c = 4.363875632764758, total energy = -21.95197133372625 Attempting to perform relaxation using initial lattice constant guess of a = [2.80287949] Angstroms and c = 5.263645492500267 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -21.951971 Iterations: 71 Function evaluations: 156 Results for this minimization: a = 2.855029170730987, c = 4.363875634208339, total energy = -21.951971333726284 Attempting to perform relaxation using initial lattice constant guess of a = [2.80287949] Angstroms and c = 5.492499644348104 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -21.951971 Iterations: 73 Function evaluations: 158 Results for this minimization: a = 2.855029168083931, c = 4.363875608394467, total energy = -21.951971333726245 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.855029170730987 Angstroms, c = 4.363875634208339 Angstroms, c/a = 1.528487 Total energy: -21.951971333726284 eV Cohesive energy: -5.487992833431571 eV/atom ============================================================================== ==============================================================================