Element = Lattice = Model = Element: Ta Lattice: hcp Model: EAM_Dynamo_ZhouJohnsonWadley_2004_Ta__MO_130046220009_005 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: 36 Function evaluations: 78 Results for this minimization: a = 2.9275154326111084, total energy = -31.446828885253474 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: 78 Results for this minimization: a = 2.92751536645228, total energy = -31.446828885253467 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: 35 Function evaluations: 73 Results for this minimization: a = 2.9275153507478535, total energy = -31.4468288852535 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: 33 Function evaluations: 70 Results for this minimization: a = 2.927515375649092, total energy = -31.446828885253446 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: 32 Function evaluations: 70 Results for this minimization: a = 2.927515369141475, total energy = -31.446828885253552 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: 70 Results for this minimization: a = 2.927515378870884, total energy = -31.446828885253595 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: 33 Function evaluations: 71 Results for this minimization: a = 2.927515367232263, total energy = -31.446828885253534 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 = 2.9275153763592243, total energy = -31.446828885253478 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: 34 Function evaluations: 71 Results for this minimization: a = 2.9275154123082747, total energy = -31.446828885253574 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: 76 Results for this minimization: a = 2.9275153672322625, total energy = -31.446828885253527 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: 36 Function evaluations: 78 Results for this minimization: a = 2.9275153837166727, total energy = -31.44682888525357 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: 76 Results for this minimization: a = 2.9275153933092932, total energy = -31.446828885253478 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: 35 Function evaluations: 74 Results for this minimization: a = 2.9275153745838907, total energy = -31.44682888525352 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: 74 Results for this minimization: a = 2.9275154111935966, total energy = -31.446828885253492 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: 37 Function evaluations: 79 Results for this minimization: a = 2.927515432611104, total energy = -31.446828885253463 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: 40 Function evaluations: 86 Results for this minimization: a = 2.9275153758237122, total energy = -31.4468288852535 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 = 2.9275153666734717, total energy = -31.44682888525346 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 = 2.9275154147297116, total energy = -31.44682888525353 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: 38 Function evaluations: 81 Results for this minimization: a = 2.9275153507478535, total energy = -31.44682888525349 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 = [2.92751538] Angstroms and c = 3.824490075938262 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -31.446831 Iterations: 66 Function evaluations: 144 Results for this minimization: a = 2.9277938831653922, c = 4.779699179476861, total energy = -31.446830508983023 Attempting to perform relaxation using initial lattice constant guess of a = [2.92751538] Angstroms and c = 4.063520705684403 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -31.446831 Iterations: 66 Function evaluations: 146 Results for this minimization: a = 2.9277938857660377, c = 4.7796991203316725, total energy = -31.446830508982995 Attempting to perform relaxation using initial lattice constant guess of a = [2.92751538] Angstroms and c = 4.302551335430544 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -31.446831 Iterations: 68 Function evaluations: 147 Results for this minimization: a = 2.9277938668723396, c = 4.779699271149303, total energy = -31.446830508982927 Attempting to perform relaxation using initial lattice constant guess of a = [2.92751538] Angstroms and c = 4.541581965176685 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -31.446831 Iterations: 70 Function evaluations: 151 Results for this minimization: a = 2.9277938390943374, c = 4.779699394833518, total energy = -31.4468305089829 Attempting to perform relaxation using initial lattice constant guess of a = [2.92751538] Angstroms and c = 4.780612594922826 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -31.446831 Iterations: 68 Function evaluations: 148 Results for this minimization: a = 2.9277938932114473, c = 4.779699072036916, total energy = -31.44683050898299 Attempting to perform relaxation using initial lattice constant guess of a = [2.92751538] Angstroms and c = 5.019643224668967 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -31.446831 Iterations: 68 Function evaluations: 146 Results for this minimization: a = 2.9277939378489792, c = 4.779699070703034, total energy = -31.446830508982952 Attempting to perform relaxation using initial lattice constant guess of a = [2.92751538] Angstroms and c = 5.258673854415108 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -31.446831 Iterations: 74 Function evaluations: 159 Results for this minimization: a = 2.9277938708926134, c = 4.779699267462559, total energy = -31.446830508982906 Attempting to perform relaxation using initial lattice constant guess of a = [2.92751538] Angstroms and c = 5.4977044841612495 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -31.446831 Iterations: 80 Function evaluations: 162 Results for this minimization: a = 2.927793861409583, c = 4.779699184388148, total energy = -31.446830508982977 Attempting to perform relaxation using initial lattice constant guess of a = [2.92751538] Angstroms and c = 5.7367351139073905 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -31.446831 Iterations: 70 Function evaluations: 153 Results for this minimization: a = 2.927793920647895, c = 4.779699148100033, total energy = -31.44683050898292 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.9277938831653922 Angstroms, c = 4.779699179476861 Angstroms, c/a = 1.632526 Total energy: -31.446830508983023 eV Cohesive energy: -7.861707627245756 eV/atom ============================================================================== ==============================================================================