Element = Lattice = Model = Element: Fe Lattice: hcp Model: EAM_Dynamo_ZhouJohnsonWadley_2004_Fe__MO_650279905230_005 Computed model cutoff of 5.549891471490273 Angstroms Computed isolated atomic energy of -2.384185791015625e-07 eV for species Fe ============================================================================== ============================================================================== 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)) Optimization terminated successfully. Current function value: -16.782951 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.565652683202643, total energy = -16.782951032786144 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: -16.782951 Iterations: 34 Function evaluations: 71 Results for this minimization: a = 2.5656526833772677, total energy = -16.782951032786123 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: -16.782951 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.5656526839477016, total energy = -16.782951032786148 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: -16.782951 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.565652683377266, total energy = -16.78295103278611 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: -16.782951 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.565652676933677, total energy = -16.782951032786123 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: -16.782951 Iterations: 32 Function evaluations: 71 Results for this minimization: a = 2.565652683377266, total energy = -16.78295103278611 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: -16.782951 Iterations: 32 Function evaluations: 69 Results for this minimization: a = 2.56565270908177, total energy = -16.78295103278612 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: -16.782951 Iterations: 33 Function evaluations: 73 Results for this minimization: a = 2.565652688592672, total energy = -16.78295103278611 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: -16.782951 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.5656526798615227, total energy = -16.782951032786123 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: -16.782951 Iterations: 35 Function evaluations: 73 Results for this minimization: a = 2.5656527013983568, total energy = -16.782951032786137 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: -16.782951 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.5656527106184512, total energy = -16.782951032786126 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: -16.782951 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.565652696043253, total energy = -16.78295103278612 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: -16.782951 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.5656526903971084, total energy = -16.782951032786134 Attempting to perform relaxation using initial lattice constant guess of a = 3.5 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 = 3.5 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... 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: -16.782951 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 2.565652693249283, total energy = -16.782951032786126 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: -16.782951 Iterations: 36 Function evaluations: 75 Results for this minimization: a = 2.565652683202643, total energy = -16.782951032786126 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: -16.782951 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.565652693109584, total energy = -16.78295103278614 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: -16.782951 Iterations: 37 Function evaluations: 77 Results for this minimization: a = 2.565652682632207, total energy = -16.78295103278612 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: -16.782951 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.5656527444254613, total energy = -16.782951032786098 Attempting to perform relaxation using initial lattice constant guess of a = 4.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -16.782951 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.565652683551886, total energy = -16.782951032786094 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: -16.782951 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.565652736055199, total energy = -16.782951032786116 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)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 4.875 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... 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 = [2.56565268] Angstroms and c = 3.3517546308661474 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -16.782951 Iterations: 73 Function evaluations: 155 Results for this minimization: a = 2.565725978281589, c = 4.18945383276823, total energy = -16.78295115057334 Attempting to perform relaxation using initial lattice constant guess of a = [2.56565268] Angstroms and c = 3.5612392952952816 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -16.782951 Iterations: 66 Function evaluations: 149 Results for this minimization: a = 2.565725932442934, c = 4.189454002903021, total energy = -16.78295115057334 Attempting to perform relaxation using initial lattice constant guess of a = [2.56565268] Angstroms and c = 3.7707239597244158 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -16.782951 Iterations: 70 Function evaluations: 150 Results for this minimization: a = 2.5657259781946227, c = 4.189453872320291, total energy = -16.782951150573346 Attempting to perform relaxation using initial lattice constant guess of a = [2.56565268] Angstroms and c = 3.98020862415355 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -16.782951 Iterations: 66 Function evaluations: 145 Results for this minimization: a = 2.5657259327569806, c = 4.189453984383764, total energy = -16.782951150573368 Attempting to perform relaxation using initial lattice constant guess of a = [2.56565268] Angstroms and c = 4.189693288582684 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -16.782951 Iterations: 66 Function evaluations: 143 Results for this minimization: a = 2.565725987241174, c = 4.189453887626322, total energy = -16.78295115057338 Attempting to perform relaxation using initial lattice constant guess of a = [2.56565268] Angstroms and c = 4.399177953011819 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -16.782951 Iterations: 67 Function evaluations: 144 Results for this minimization: a = 2.5657259288121272, c = 4.189453968887072, total energy = -16.782951150573343 Attempting to perform relaxation using initial lattice constant guess of a = [2.56565268] Angstroms and c = 4.608662617440952 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -16.782951 Iterations: 72 Function evaluations: 152 Results for this minimization: a = 2.565725943648987, c = 4.189453974283764, total energy = -16.78295115057335 Attempting to perform relaxation using initial lattice constant guess of a = [2.56565268] Angstroms and c = 4.818147281870086 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -16.782951 Iterations: 74 Function evaluations: 161 Results for this minimization: a = 2.565725974928128, c = 4.189453970910744, total energy = -16.782951150573364 Attempting to perform relaxation using initial lattice constant guess of a = [2.56565268] Angstroms and c = 5.027631946299221 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -16.782951 Iterations: 76 Function evaluations: 159 Results for this minimization: a = 2.565725957172898, c = 4.189454092690017, total energy = -16.782951150573318 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.565725987241174 Angstroms, c = 4.189453887626322 Angstroms, c/a = 1.632853 Total energy: -16.78295115057338 eV Cohesive energy: -4.195737787643345 eV/atom ============================================================================== ==============================================================================