Element = Lattice = Model = Element: Ta Lattice: hcp Model: EAM_Dynamo_ZhouWadleyJohnson_2001_CuTa__MO_547744193826_000 Computed model cutoff of 6.395337098278139 Angstroms Computed isolated atomic energy of 7.152557373046875e-07 eV for species Ta ============================================================================== ============================================================================== 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: -31.446829 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.9275156750576583, total energy = -31.44682886532239 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: -31.446829 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.9275156497955317, total energy = -31.44682886532243 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: -31.446829 Iterations: 34 Function evaluations: 76 Results for this minimization: a = 2.9275156259536743, total energy = -31.446828865322335 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: -31.446829 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.9275156985357182, total energy = -31.446828865322466 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: -31.446829 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 2.9275156493298713, total energy = -31.44682886532238 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: -31.446829 Iterations: 32 Function evaluations: 68 Results for this minimization: a = 2.9275156727992, total energy = -31.446828865322335 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: -31.446829 Iterations: 32 Function evaluations: 69 Results for this minimization: a = 2.9275156259536743, total energy = -31.44682886532233 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: -31.446829 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 2.9275157302618027, total energy = -31.446828865322395 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: -31.446829 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.9275156984920603, total energy = -31.44682886532243 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: -31.446829 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 2.92751572241541, total energy = -31.446828865322445 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: -31.446829 Iterations: 35 Function evaluations: 78 Results for this minimization: a = 2.9275157272815697, total energy = -31.446828865322416 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: -31.446829 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.9275157012045367, total energy = -31.446828865322413 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: -31.446829 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.9275156595685985, total energy = -31.44682886532247 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: -31.446829 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.927515691332516, total energy = -31.446828865322434 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)) Optimization terminated successfully. Current function value: -31.446829 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.92751567359082, total energy = -31.4468288653224 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: -31.446829 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.927515685092656, total energy = -31.446828865322427 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: -31.446829 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 2.9275156497955344, total energy = -31.446828865322452 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: -31.446829 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.9275157016701967, total energy = -31.44682886532247 Attempting to perform relaxation using initial lattice constant guess of a = 5.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -31.446829 Iterations: 37 Function evaluations: 82 Results for this minimization: a = 2.9275156259536743, total energy = -31.446828865322335 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... Attempting to perform relaxation using initial lattice constant guess of a = 6.375 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 = 6.375 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 6.5 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 = 6.5 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 = [2.92751566] Angstroms and c = 3.82449044264022 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -31.446830 Iterations: 77 Function evaluations: 166 Results for this minimization: a = 2.927794161699378, c = 4.779699644890452, total energy = -31.44683048895478 Attempting to perform relaxation using initial lattice constant guess of a = [2.92751566] Angstroms and c = 4.063521095305234 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -31.446830 Iterations: 71 Function evaluations: 151 Results for this minimization: a = 2.927794214421021, c = 4.779699609918827, total energy = -31.446830488954724 Attempting to perform relaxation using initial lattice constant guess of a = [2.92751566] Angstroms and c = 4.302551747970247 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -31.446830 Iterations: 70 Function evaluations: 151 Results for this minimization: a = 2.927794119398162, c = 4.77969967766343, total energy = -31.446830488954777 Attempting to perform relaxation using initial lattice constant guess of a = [2.92751566] Angstroms and c = 4.541582400635261 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -31.446830 Iterations: 70 Function evaluations: 151 Results for this minimization: a = 2.9277941480139154, c = 4.779699621917555, total energy = -31.446830488954802 Attempting to perform relaxation using initial lattice constant guess of a = [2.92751566] Angstroms and c = 4.780613053300275 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -31.446830 Iterations: 68 Function evaluations: 145 Results for this minimization: a = 2.927794212468767, c = 4.779699724233362, total energy = -31.44683048895473 Attempting to perform relaxation using initial lattice constant guess of a = [2.92751566] Angstroms and c = 5.019643705965288 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -31.446830 Iterations: 72 Function evaluations: 153 Results for this minimization: a = 2.927794177963471, c = 4.779699700661093, total energy = -31.446830488954795 Attempting to perform relaxation using initial lattice constant guess of a = [2.92751566] Angstroms and c = 5.2586743586303015 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -31.446830 Iterations: 72 Function evaluations: 157 Results for this minimization: a = 2.9277941946156982, c = 4.779699575524188, total energy = -31.44683048895477 Attempting to perform relaxation using initial lattice constant guess of a = [2.92751566] Angstroms and c = 5.497705011295316 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -31.446830 Iterations: 76 Function evaluations: 157 Results for this minimization: a = 2.9277941512555614, c = 4.779699666317185, total energy = -31.446830488954717 Attempting to perform relaxation using initial lattice constant guess of a = [2.92751566] Angstroms and c = 5.73673566396033 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -31.446830 Iterations: 76 Function evaluations: 161 Results for this minimization: a = 2.927794163499204, c = 4.779699549268904, total energy = -31.446830488954745 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.9277941480139154 Angstroms, c = 4.779699621917555 Angstroms, c/a = 1.632526 Total energy: -31.446830488954802 eV Cohesive energy: -7.861707622238701 eV/atom ============================================================================== ==============================================================================