Element = Lattice = Model = Element: Fe Lattice: hcp Model: EAM_Dynamo_ZhouFosterSills_2018_FeNiCr__MO_036303866285_000 Computed model cutoff of 5.609556622803219 Angstroms Computed isolated atomic energy of 0.0 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 kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! 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 kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! 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 kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! 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 kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! 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 kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! 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 kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! Continuing... 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: -17.095913 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.5481518939137464, total energy = -17.095912654153125 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: -17.095913 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 2.5481519130407833, total energy = -17.09591265415311 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: -17.095913 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.5481519058346764, total energy = -17.095912654153132 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: -17.095913 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.5481519060325817, total energy = -17.095912654153146 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: -17.095913 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 2.5481518596410755, total energy = -17.095912654153093 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: -17.095913 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 2.5481519047869368, total energy = -17.095912654153125 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: -17.095913 Iterations: 32 Function evaluations: 70 Results for this minimization: a = 2.5481519107706845, total energy = -17.095912654153096 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: -17.095913 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.5481519003107684, total energy = -17.09591265415312 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: -17.095913 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 2.5481518939777734, total energy = -17.095912654153135 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: -17.095913 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.5481519186287183, total energy = -17.09591265415313 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: -17.095913 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.5481519045541052, total energy = -17.095912654153143 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: -17.095913 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.5481519126333296, total energy = -17.09591265415313 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: -17.095913 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.548151915869675, total energy = -17.09591265415312 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: -17.095913 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.5481518998742096, total energy = -17.095912654153093 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: -17.095913 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.5481518939137455, total energy = -17.09591265415311 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: -17.095913 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.54815191007219, total energy = -17.095912654153132 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: -17.095913 Iterations: 38 Function evaluations: 84 Results for this minimization: a = 2.54815193451941, total energy = -17.095912654153093 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: -17.095913 Iterations: 36 Function evaluations: 75 Results for this minimization: a = 2.548151910072189, total energy = -17.09591265415313 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: -17.095913 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.548151892423628, total energy = -17.095912654153103 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: -17.095913 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 2.5481519251596185, total energy = -17.095912654153096 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: -17.095913 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.5481518995016783, total energy = -17.095912654153114 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: -17.095913 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 2.548151910537854, total energy = -17.095912654153103 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: -17.095913 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.5481519065797285, total energy = -17.09591265415311 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 kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! 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 kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! 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 kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! 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 kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! 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 kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! 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 kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! 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 kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! 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 kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -17.095913 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.5481518709566444, total energy = -17.095912654153096 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.54815191] Angstroms and c = 3.328891710336114 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -17.112632 Iterations: 69 Function evaluations: 149 Results for this minimization: a = 2.5698941406967126, c = 4.093078817302291, total energy = -17.112632123295512 Attempting to perform relaxation using initial lattice constant guess of a = [2.54815191] Angstroms and c = 3.536947442232121 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -17.112632 Iterations: 71 Function evaluations: 153 Results for this minimization: a = 2.569894110879682, c = 4.093078831985483, total energy = -17.112632123295505 Attempting to perform relaxation using initial lattice constant guess of a = [2.54815191] Angstroms and c = 3.7450031741281284 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -17.112632 Iterations: 69 Function evaluations: 148 Results for this minimization: a = 2.5698941099929837, c = 4.093078775076454, total energy = -17.1126321232955 Attempting to perform relaxation using initial lattice constant guess of a = [2.54815191] Angstroms and c = 3.9530589060241357 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -17.112632 Iterations: 63 Function evaluations: 145 Results for this minimization: a = 2.56989413993625, c = 4.09307876693803, total energy = -17.11263212329551 Attempting to perform relaxation using initial lattice constant guess of a = [2.54815191] Angstroms and c = 4.161114637920143 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -17.112632 Iterations: 66 Function evaluations: 143 Results for this minimization: a = 2.569894135061836, c = 4.093078852383734, total energy = -17.112632123295494 Attempting to perform relaxation using initial lattice constant guess of a = [2.54815191] Angstroms and c = 4.36917036981615 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -17.112632 Iterations: 67 Function evaluations: 143 Results for this minimization: a = 2.569894141810052, c = 4.093078782446539, total energy = -17.112632123295498 Attempting to perform relaxation using initial lattice constant guess of a = [2.54815191] Angstroms and c = 4.577226101712157 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -17.112632 Iterations: 70 Function evaluations: 150 Results for this minimization: a = 2.569894132287592, c = 4.093078777739543, total energy = -17.112632123295516 Attempting to perform relaxation using initial lattice constant guess of a = [2.54815191] Angstroms and c = 4.785281833608165 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -17.112632 Iterations: 70 Function evaluations: 146 Results for this minimization: a = 2.569894126656195, c = 4.093078727000261, total energy = -17.112632123295494 Attempting to perform relaxation using initial lattice constant guess of a = [2.54815191] Angstroms and c = 4.993337565504172 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -17.112632 Iterations: 72 Function evaluations: 152 Results for this minimization: a = 2.5698941419856505, c = 4.093078811599017, total energy = -17.112632123295498 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.569894132287592 Angstroms, c = 4.093078777739543 Angstroms, c/a = 1.592703 Total energy: -17.112632123295516 eV Cohesive energy: -4.278158030823879 eV/atom ============================================================================== ==============================================================================