Element = Lattice = Model = Element: W Lattice: hcp Model: EAM_Dynamo_HanZepedaAckland_2003_W__MO_286137913440_000 Computed model cutoff of 4.114759995304088 Angstroms Computed isolated atomic energy of 0.0 eV for species W ============================================================================== ============================================================================== 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)) Optimization terminated successfully. Current function value: -34.416760 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.84877243312076, total energy = -34.416760476497956 Attempting to perform relaxation using initial lattice constant guess of a = 1.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -34.416760 Iterations: 38 Function evaluations: 79 Results for this minimization: a = 2.848772429372185, total energy = -34.41676047649794 Attempting to perform relaxation using initial lattice constant guess of a = 1.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -34.416760 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.848772445693612, total energy = -34.41676047649792 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: -34.416760 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.84877237081528, total energy = -34.4167604764979 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: -34.416760 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.848772431071848, total energy = -34.416760476498 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: -34.416760 Iterations: 36 Function evaluations: 75 Results for this minimization: a = 2.848772375844419, total energy = -34.41676047649791 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: -34.416760 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.848772382736205, total energy = -34.4167604764979 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: -34.416760 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.84877244499512, total energy = -34.416760476497906 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: -34.416760 Iterations: 33 Function evaluations: 73 Results for this minimization: a = 2.848772384226322, total energy = -34.41676047649788 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: -34.416760 Iterations: 32 Function evaluations: 69 Results for this minimization: a = 2.8487723951693633, total energy = -34.416760476497885 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: -34.416760 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 2.848772384598851, total energy = -34.416760476497885 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: -34.416760 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.848772442759946, total energy = -34.4167604764979 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: -34.416760 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.848772443830967, total energy = -34.416760476497856 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: -34.416760 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.8487724462873296, total energy = -34.416760476497906 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: -34.416760 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 2.8487724375561805, total energy = -34.416760476497906 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: -34.416760 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.8487723842263213, total energy = -34.416760476497885 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: -34.416760 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.8487724299542587, total energy = -34.41676047649792 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: -34.416760 Iterations: 36 Function evaluations: 75 Results for this minimization: a = 2.84877244499512, total energy = -34.4167604764979 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: -34.416760 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.848772372119125, total energy = -34.416760476497856 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: -34.416760 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.848772382736205, total energy = -34.4167604764979 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: -34.416760 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.8487723803147675, total energy = -34.41676047649787 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.84877243] Angstroms and c = 3.721620719698128 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -34.416760 Iterations: 68 Function evaluations: 149 Results for this minimization: a = 2.8487724146075686, c = 4.652025861870648, total energy = -34.41676047649795 Attempting to perform relaxation using initial lattice constant guess of a = [2.84877243] Angstroms and c = 3.954222014679261 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -34.416760 Iterations: 73 Function evaluations: 158 Results for this minimization: a = 2.8487723947800703, c = 4.6520259906086565, total energy = -34.41676047649791 Attempting to perform relaxation using initial lattice constant guess of a = [2.84877243] Angstroms and c = 4.186823309660394 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -34.416760 Iterations: 75 Function evaluations: 152 Results for this minimization: a = 2.848772440918952, c = 4.652025845511726, total energy = -34.41676047649797 Attempting to perform relaxation using initial lattice constant guess of a = [2.84877243] Angstroms and c = 4.419424604641527 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -34.416760 Iterations: 73 Function evaluations: 156 Results for this minimization: a = 2.8487724622184, c = 4.652025844917291, total energy = -34.416760476497906 Attempting to perform relaxation using initial lattice constant guess of a = [2.84877243] Angstroms and c = 4.652025899622661 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -34.416760 Iterations: 67 Function evaluations: 145 Results for this minimization: a = 2.848772407626438, c = 4.652025946817397, total energy = -34.41676047649794 Attempting to perform relaxation using initial lattice constant guess of a = [2.84877243] Angstroms and c = 4.884627194603794 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -34.416760 Iterations: 65 Function evaluations: 142 Results for this minimization: a = 2.8487724230783953, c = 4.6520258363289235, total energy = -34.416760476497934 Attempting to perform relaxation using initial lattice constant guess of a = [2.84877243] Angstroms and c = 5.117228489584926 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -34.416760 Iterations: 69 Function evaluations: 146 Results for this minimization: a = 2.8487724342519343, c = 4.652025828181708, total energy = -34.416760476497934 Attempting to perform relaxation using initial lattice constant guess of a = [2.84877243] Angstroms and c = 5.34982978456606 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -34.416760 Iterations: 77 Function evaluations: 161 Results for this minimization: a = 2.84877244540372, c = 4.652025840829195, total energy = -34.41676047649795 Attempting to perform relaxation using initial lattice constant guess of a = [2.84877243] Angstroms and c = 5.582431079547193 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -34.416760 Iterations: 72 Function evaluations: 153 Results for this minimization: a = 2.8487724150164473, c = 4.652025908503132, total energy = -34.41676047649797 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = [2.84877243] Angstroms, c = [4.6520259] Angstroms, c/a = 1.632993 Total energy: -34.416760476498 eV Cohesive energy: -8.6041901191245 eV/atom ============================================================================== ==============================================================================