Element = Lattice = Model = Element: H Lattice: hcp Model: EAM_Dynamo_Wen_2021_FeH__MO_634187028437_000 Computed model cutoff of 3.8006176137924244 Angstroms Computed isolated atomic energy of -0.004381567215910674 eV for species H ============================================================================== ============================================================================== 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)) Optimization terminated successfully. Current function value: -9.173047 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 1.757743319729343, total energy = -9.17304670346899 Attempting to perform relaxation using initial lattice constant guess of a = 1.375 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -9.173047 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 1.7577433120459331, total energy = -9.17304670346898 Attempting to perform relaxation using initial lattice constant guess of a = 1.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -9.173047 Iterations: 34 Function evaluations: 71 Results for this minimization: a = 1.7577433224767454, total energy = -9.173046703468975 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: -9.173047 Iterations: 34 Function evaluations: 70 Results for this minimization: a = 1.7577433252765333, total energy = -9.173046703468964 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: -9.173047 Iterations: 31 Function evaluations: 64 Results for this minimization: a = 1.7577433093450965, total energy = -9.17304670346898 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: -9.173047 Iterations: 32 Function evaluations: 68 Results for this minimization: a = 1.7577433206606656, total energy = -9.173046703468971 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: -9.173047 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 1.757743318378925, total energy = -9.173046703468987 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: -9.173047 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 1.7577433228492731, total energy = -9.173046703468964 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: 0.000000 Iterations: 38 Function evaluations: 109 Results for this minimization: a = 3.9375, total energy = 0.0 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: 0.000000 Iterations: 38 Function evaluations: 109 Results for this minimization: a = 4.1562499999999964, total energy = 0.0 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: 0.000000 Iterations: 37 Function evaluations: 106 Results for this minimization: a = 3.875, total energy = 0.0 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: 0.000000 Iterations: 37 Function evaluations: 106 Results for this minimization: a = 4.068750000000003, total energy = 0.0 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: 0.000000 Iterations: 37 Function evaluations: 106 Results for this minimization: a = 4.262500000000006, total energy = 0.0 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: 0.000000 Iterations: 36 Function evaluations: 104 Results for this minimization: a = 3.8812500000000005, total energy = 0.0 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: 0.000000 Iterations: 36 Function evaluations: 104 Results for this minimization: a = 4.0500000000000025, total energy = 0.0 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: 0.000000 Iterations: 35 Function evaluations: 101 Results for this minimization: a = 3.90625, total energy = 0.0 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: 0.000000 Iterations: 35 Function evaluations: 101 Results for this minimization: a = 4.062500000000002, total energy = 0.0 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: 0.000000 Iterations: 34 Function evaluations: 99 Results for this minimization: a = 3.8812500000000014, total energy = 0.0 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: 0.000000 Iterations: 33 Function evaluations: 96 Results for this minimization: a = 3.8500000000000005, total energy = 0.0 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: 0.000000 Iterations: 32 Function evaluations: 94 Results for this minimization: a = 3.8062500000000004, total energy = 0.0 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: 0.000000 Iterations: 32 Function evaluations: 94 Results for this minimization: a = 3.9375, total energy = 0.0 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: 0.000000 Iterations: 32 Function evaluations: 95 Results for this minimization: a = 3.875, total energy = 0.0 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [1.75774332] Angstroms and c = 2.296306257132095 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -9.174378 Iterations: 74 Function evaluations: 157 Results for this minimization: a = 1.7523178334297367, c = 2.8872908167599274, total energy = -9.174377852713421 Attempting to perform relaxation using initial lattice constant guess of a = [1.75774332] Angstroms and c = 2.439825398202851 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -9.174378 Iterations: 70 Function evaluations: 147 Results for this minimization: a = 1.7523178456016197, c = 2.8872908116564364, total energy = -9.174377852713429 Attempting to perform relaxation using initial lattice constant guess of a = [1.75774332] Angstroms and c = 2.583344539273607 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -9.174378 Iterations: 69 Function evaluations: 143 Results for this minimization: a = 1.7523178588802297, c = 2.887290785851909, total energy = -9.174377852713423 Attempting to perform relaxation using initial lattice constant guess of a = [1.75774332] Angstroms and c = 2.726863680344363 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -9.174378 Iterations: 78 Function evaluations: 157 Results for this minimization: a = 1.7523178264991333, c = 2.887290862961375, total energy = -9.17437785271342 Attempting to perform relaxation using initial lattice constant guess of a = [1.75774332] Angstroms and c = 2.870382821415119 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -9.174378 Iterations: 69 Function evaluations: 142 Results for this minimization: a = 1.752317843394933, c = 2.8872908027836237, total energy = -9.17437785271343 Attempting to perform relaxation using initial lattice constant guess of a = [1.75774332] Angstroms and c = 3.0139019624858747 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -9.174378 Iterations: 74 Function evaluations: 156 Results for this minimization: a = 1.7523178385977676, c = 2.8872908252432596, total energy = -9.174377852713429 Attempting to perform relaxation using initial lattice constant guess of a = [1.75774332] Angstroms and c = 3.1574211035566306 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -9.174378 Iterations: 69 Function evaluations: 151 Results for this minimization: a = 1.7523178381814892, c = 2.8872908403423416, total energy = -9.174377852713436 Attempting to perform relaxation using initial lattice constant guess of a = [1.75774332] Angstroms and c = 3.3009402446273866 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -9.174378 Iterations: 70 Function evaluations: 149 Results for this minimization: a = 1.7523178352668198, c = 2.887290831438399, total energy = -9.17437785271343 Attempting to perform relaxation using initial lattice constant guess of a = [1.75774332] Angstroms and c = 3.4444593856981425 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -9.174378 Iterations: 78 Function evaluations: 160 Results for this minimization: a = 1.7523178301871307, c = 2.8872908259411547, total energy = -9.174377852713427 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 1.7523178381814892 Angstroms, c = 2.8872908403423416 Angstroms, c/a = 1.647698 Total energy: -9.174377852713436 eV Cohesive energy: -2.293594463178359 eV/atom ============================================================================== ==============================================================================