Element = Lattice = Model = Element: Fe Lattice: hcp Model: EAM_Dynamo_Wen_2021_FeH__MO_634187028437_000 Computed model cutoff of 5.299469747543349 Angstroms Computed isolated atomic energy of -0.1414216239132407 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: -15.029364 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.5839105535298588, total energy = -15.029363637207895 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: -15.029364 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 2.5839106142520905, total energy = -15.029363637207796 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: -15.029364 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.583910489082338, total energy = -15.029363637207867 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: -15.029364 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.583910469710827, total energy = -15.029363637207798 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: -15.029364 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.583910479932093, total energy = -15.029363637207835 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: -15.029364 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.5839104924816647, total energy = -15.029363637207798 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: -15.029364 Iterations: 33 Function evaluations: 73 Results for this minimization: a = 2.5839105807826854, total energy = -15.029363637207874 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: -15.029364 Iterations: 32 Function evaluations: 70 Results for this minimization: a = 2.5839106343686575, total energy = -15.029363637207823 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: -15.029364 Iterations: 33 Function evaluations: 73 Results for this minimization: a = 2.5839105471968655, total energy = -15.029363637207874 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: -15.029364 Iterations: 34 Function evaluations: 75 Results for this minimization: a = 2.583910623192787, total energy = -15.029363637207824 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: -15.029364 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.583910623192786, total energy = -15.029363637207831 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: -15.029364 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.583910580142401, total energy = -15.029363637207876 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: -15.029364 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.5839104878716155, total energy = -15.02936363720786 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: -15.029364 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 2.5839105470397037, total energy = -15.029363637207862 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: -15.029364 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.583910553529857, total energy = -15.029363637207906 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: -15.029364 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.5839105111546794, total energy = -15.02936363720791 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: -15.029364 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.5839106142520905, total energy = -15.029363637207803 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: -15.029364 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.583910596283383, total energy = -15.029363637207858 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: -15.029364 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.583910489082335, total energy = -15.029363637207842 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: -15.029364 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 2.5839105717837825, total energy = -15.02936363720787 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: -15.029364 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 2.5839104697108235, total energy = -15.029363637207789 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: -15.029364 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.583910556626506, total energy = -15.029363637207908 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 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 = 4.625 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... ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.58391051] Angstroms and c = 3.375606556449614 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -15.031128 Iterations: 73 Function evaluations: 156 Results for this minimization: a = 2.6054526920090373, c = 4.1666547835216345, total energy = -15.031128265779248 Attempting to perform relaxation using initial lattice constant guess of a = [2.58391051] Angstroms and c = 3.5865819662277145 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -15.031128 Iterations: 69 Function evaluations: 154 Results for this minimization: a = 2.60545266074164, c = 4.166654848109031, total energy = -15.031128265779218 Attempting to perform relaxation using initial lattice constant guess of a = [2.58391051] Angstroms and c = 3.797557376005815 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -15.031128 Iterations: 65 Function evaluations: 142 Results for this minimization: a = 2.6054525472493673, c = 4.166654936612032, total energy = -15.03112826577924 Attempting to perform relaxation using initial lattice constant guess of a = [2.58391051] Angstroms and c = 4.008532785783916 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -15.031128 Iterations: 66 Function evaluations: 146 Results for this minimization: a = 2.605452598711791, c = 4.166654694743597, total energy = -15.03112826577925 Attempting to perform relaxation using initial lattice constant guess of a = [2.58391051] Angstroms and c = 4.219508195562017 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -15.031128 Iterations: 67 Function evaluations: 148 Results for this minimization: a = 2.605452592458721, c = 4.166654936185644, total energy = -15.03112826577925 Attempting to perform relaxation using initial lattice constant guess of a = [2.58391051] Angstroms and c = 4.430483605340117 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -15.031128 Iterations: 74 Function evaluations: 159 Results for this minimization: a = 2.605452564708819, c = 4.1666548189810495, total energy = -15.031128265779305 Attempting to perform relaxation using initial lattice constant guess of a = [2.58391051] Angstroms and c = 4.641459015118218 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -15.031128 Iterations: 70 Function evaluations: 151 Results for this minimization: a = 2.605452582005059, c = 4.166654510859641, total energy = -15.031128265779161 Attempting to perform relaxation using initial lattice constant guess of a = [2.58391051] Angstroms and c = 4.852434424896319 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -15.031128 Iterations: 78 Function evaluations: 165 Results for this minimization: a = 2.6054526428701847, c = 4.166654794415988, total energy = -15.031128265779307 Attempting to perform relaxation using initial lattice constant guess of a = [2.58391051] Angstroms and c = 5.063409834674419 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -15.031128 Iterations: 83 Function evaluations: 169 Results for this minimization: a = 2.6054526245920338, c = 4.166654906313775, total energy = -15.031128265779229 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.6054526428701847 Angstroms, c = 4.166654794415988 Angstroms, c/a = 1.599206 Total energy: -15.031128265779307 eV Cohesive energy: -3.7577820664448267 eV/atom ============================================================================== ==============================================================================