Element = Lattice = Model = Element: Pt Lattice: hcp Model: EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Pt__MO_601539325066_000 Computed model cutoff of 6.198192600272634 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)) Optimization terminated successfully. Current function value: -22.996321 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.7806938757887125, total energy = -22.9963209337055 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: -22.996321 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.7806938654743125, total energy = -22.996320933705384 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: -22.996321 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.7806938905268908, total energy = -22.996320933705377 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: -22.996321 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.780693840995082, total energy = -22.996320933705487 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: -22.996321 Iterations: 33 Function evaluations: 74 Results for this minimization: a = 2.7806938305497164, total energy = -22.99632093370544 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: -22.996321 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 2.780693849734962, total energy = -22.996320933705448 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: -22.996321 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.780693816626444, total energy = -22.99632093370544 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: -22.996321 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 2.780693855602294, total energy = -22.99632093370548 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: -22.996321 Iterations: 35 Function evaluations: 73 Results for this minimization: a = 2.7806938655441638, total energy = -22.99632093370549 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: -22.996321 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 2.780693839117884, total energy = -22.99632093370542 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: -22.996321 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 2.7806938171386704, total energy = -22.996320933705398 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: -22.996321 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.780693869301465, total energy = -22.99632093370545 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)) 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)) Optimization terminated successfully. Current function value: -22.996321 Iterations: 38 Function evaluations: 84 Results for this minimization: a = 2.7806939118308946, total energy = -22.996320933705245 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: -22.996321 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.780693896062436, total energy = -22.996320933705373 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: -22.996321 Iterations: 40 Function evaluations: 83 Results for this minimization: a = 2.7806938654568496, total energy = -22.99632093370548 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: -22.996321 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.7806938407011343, total energy = -22.99632093370542 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: -22.996321 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 2.780693880678152, total energy = -22.99632093370544 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)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 6.0 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 6.125 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 = 6.125 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 6.25 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 = 6.25 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 = [2.78069388] Angstroms and c = 3.6326832675010414 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -23.039712 Iterations: 71 Function evaluations: 154 Results for this minimization: a = 2.7419059729479454, c = 4.681777857716387, total energy = -23.039711979208324 Attempting to perform relaxation using initial lattice constant guess of a = [2.78069388] Angstroms and c = 3.8597259717198567 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -23.039712 Iterations: 69 Function evaluations: 146 Results for this minimization: a = 2.7419059961617087, c = 4.681777834777911, total energy = -23.03971197920822 Attempting to perform relaxation using initial lattice constant guess of a = [2.78069388] Angstroms and c = 4.086768675938671 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -23.039712 Iterations: 68 Function evaluations: 149 Results for this minimization: a = 2.7419059787750797, c = 4.681777752022873, total energy = -23.03971197920828 Attempting to perform relaxation using initial lattice constant guess of a = [2.78069388] Angstroms and c = 4.313811380157487 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -23.039712 Iterations: 68 Function evaluations: 145 Results for this minimization: a = 2.741906032940345, c = 4.681777708755744, total energy = -23.039711979208224 Attempting to perform relaxation using initial lattice constant guess of a = [2.78069388] Angstroms and c = 4.540854084376303 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -23.039712 Iterations: 66 Function evaluations: 148 Results for this minimization: a = 2.741905953296211, c = 4.681777698019175, total energy = -23.039711979208185 Attempting to perform relaxation using initial lattice constant guess of a = [2.78069388] Angstroms and c = 4.767896788595118 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -23.039712 Iterations: 73 Function evaluations: 160 Results for this minimization: a = 2.74190602078746, c = 4.681777662268256, total energy = -23.039711979208242 Attempting to perform relaxation using initial lattice constant guess of a = [2.78069388] Angstroms and c = 4.994939492813932 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -23.039712 Iterations: 77 Function evaluations: 159 Results for this minimization: a = 2.7419059370700376, c = 4.681777811162157, total energy = -23.03971197920824 Attempting to perform relaxation using initial lattice constant guess of a = [2.78069388] Angstroms and c = 5.221982197032748 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -23.039712 Iterations: 71 Function evaluations: 150 Results for this minimization: a = 2.741905970118463, c = 4.6817777625184895, total energy = -23.03971197920827 Attempting to perform relaxation using initial lattice constant guess of a = [2.78069388] Angstroms and c = 5.449024901251564 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -23.039712 Iterations: 74 Function evaluations: 160 Results for this minimization: a = 2.7419059239262658, c = 4.681777871026713, total energy = -23.0397119792082 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.7419059729479454 Angstroms, c = 4.681777857716387 Angstroms, c/a = 1.707490 Total energy: -23.039711979208324 eV Cohesive energy: -5.759927994802081 eV/atom ============================================================================== ==============================================================================