Element = Lattice = Model = Element: Co Lattice: hcp Model: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 Computed model cutoff of 7.825618533752862 Angstroms Computed isolated atomic energy of 0.0 eV for species Co ============================================================================== ============================================================================== 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: -17.640059 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.505967078451068, total energy = -17.640058668082553 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: -17.640059 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 2.5059670927003026, total energy = -17.64005866808271 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: -17.640059 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.505967091768981, total energy = -17.640058668082723 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: -17.640059 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 2.5059671200579032, total energy = -17.64005866808272 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: -17.640059 Iterations: 33 Function evaluations: 73 Results for this minimization: a = 2.5059670953894972, total energy = -17.640058668082627 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: -17.640059 Iterations: 32 Function evaluations: 70 Results for this minimization: a = 2.505967106739991, total energy = -17.640058668082652 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: -17.640059 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 2.505967147531919, total energy = -17.640058668082716 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: -17.640059 Iterations: 34 Function evaluations: 75 Results for this minimization: a = 2.5059670680609996, total energy = -17.640058668082574 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: -17.640059 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.505967132560907, total energy = -17.64005866808263 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: -17.640059 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 2.505967113468795, total energy = -17.640058668082684 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: -17.640059 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.505967115610836, total energy = -17.64005866808261 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: -17.640059 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.50596709898673, total energy = -17.640058668082663 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: -17.640059 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.505967103911098, total energy = -17.640058668082638 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: -17.640059 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 2.5059670954942694, total energy = -17.640058668082617 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: -17.640059 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.505967145925388, total energy = -17.640058668082595 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: -17.640059 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.5059671206865444, total energy = -17.640058668082702 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: -17.640059 Iterations: 37 Function evaluations: 82 Results for this minimization: a = 2.5059670927003026, total energy = -17.640058668082702 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: -17.640059 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.5059670921822508, total energy = -17.640058668082663 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: -17.640059 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.505967098474501, total energy = -17.640058668082613 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: -17.640059 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.5059670731425294, total energy = -17.64005866808257 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: -17.640059 Iterations: 37 Function evaluations: 76 Results for this minimization: a = 2.505967119662088, total energy = -17.640058668082695 Attempting to perform relaxation using initial lattice constant guess of a = 4.375 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 = 4.375 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 = 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... 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: -17.640059 Iterations: 40 Function evaluations: 86 Results for this minimization: a = 2.5059670977207134, total energy = -17.640058668082663 Attempting to perform relaxation using initial lattice constant guess of a = 5.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -17.640059 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.50596711346879, total energy = -17.640058668082656 Attempting to perform relaxation using initial lattice constant guess of a = 5.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -17.640059 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.5059671475552, total energy = -17.640058668082677 Attempting to perform relaxation using initial lattice constant guess of a = 6.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -17.640059 Iterations: 41 Function evaluations: 87 Results for this minimization: a = 2.5059670932590876, total energy = -17.640058668082677 Attempting to perform relaxation using initial lattice constant guess of a = 6.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -17.640059 Iterations: 40 Function evaluations: 84 Results for this minimization: a = 2.5059671446215326, total energy = -17.64005866808258 Attempting to perform relaxation using initial lattice constant guess of a = 6.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -17.640059 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 2.5059670954942703, total energy = -17.64005866808262 Attempting to perform relaxation using initial lattice constant guess of a = 6.375 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -17.640059 Iterations: 40 Function evaluations: 86 Results for this minimization: a = 2.505967131536452, total energy = -17.640058668082606 Attempting to perform relaxation using initial lattice constant guess of a = 6.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -17.640059 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.505967101640993, total energy = -17.640058668082627 Attempting to perform relaxation using initial lattice constant guess of a = 6.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -17.640059 Iterations: 40 Function evaluations: 87 Results for this minimization: a = 2.5059671191556756, total energy = -17.64005866808272 Attempting to perform relaxation using initial lattice constant guess of a = 6.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -17.640059 Iterations: 41 Function evaluations: 88 Results for this minimization: a = 2.5059671206399754, total energy = -17.640058668082713 Attempting to perform relaxation using initial lattice constant guess of a = 6.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -17.640059 Iterations: 40 Function evaluations: 84 Results for this minimization: a = 2.5059670925111277, total energy = -17.640058668082684 Attempting to perform relaxation using initial lattice constant guess of a = 7.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -17.640059 Iterations: 41 Function evaluations: 87 Results for this minimization: a = 2.505967091489582, total energy = -17.64005866808259 Attempting to perform relaxation using initial lattice constant guess of a = 7.125 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 = 7.125 Angstroms Exception message: Attempted to evaluate energy at a = -0.7125000000000128 Angstroms and c = -1.1635076278220304 Angstroms; the model cutoff was estimated to be 7.825618533752862 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 7.25 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 = 7.25 Angstroms Exception message: Attempted to evaluate energy at a = -0.7250000000000156 Angstroms and c = -1.1839200423452283 Angstroms; the model cutoff was estimated to be 7.825618533752862 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 7.375 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 = 7.375 Angstroms Exception message: Attempted to evaluate energy at a = -0.7375000000000078 Angstroms and c = -1.2043324568684086 Angstroms; the model cutoff was estimated to be 7.825618533752862 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 7.5 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 = 7.5 Angstroms Exception message: Attempted to evaluate energy at a = -0.75 Angstroms and c = -1.224744871391589 Angstroms; the model cutoff was estimated to be 7.825618533752862 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 7.625 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 = 7.625 Angstroms Exception message: Attempted to evaluate energy at a = -0.7624999999999922 Angstroms and c = -1.2451572859147695 Angstroms; the model cutoff was estimated to be 7.825618533752862 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 7.75 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 = 7.75 Angstroms Exception message: Attempted to evaluate energy at a = -0.7750000000000234 Angstroms and c = -1.2655697004380135 Angstroms; the model cutoff was estimated to be 7.825618533752862 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 7.875 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 = 7.875 Angstroms Exception message: Attempted to evaluate energy at a = -0.7875000000000156 Angstroms and c = -1.285982114961194 Angstroms; the model cutoff was estimated to be 7.825618533752862 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.50596709] Angstroms and c = 3.2737816997548324 = ([1.30639453] * a) Angstroms Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 7.875 Angstroms Exception message: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = [2.50596709] Angstroms and c = 3.4783930559895095 = ([1.38804419] * a) Angstroms Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 7.875 Angstroms Exception message: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = [2.50596709] Angstroms and c = 3.6830044122241867 = ([1.46969385] * a) Angstroms Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 7.875 Angstroms Exception message: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = [2.50596709] Angstroms and c = 3.887615768458864 = ([1.5513435] * a) Angstroms Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 7.875 Angstroms Exception message: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = [2.50596709] Angstroms and c = 4.092227124693541 = ([1.63299316] * a) Angstroms Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 7.875 Angstroms Exception message: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = [2.50596709] Angstroms and c = 4.296838480928218 = ([1.71464282] * a) Angstroms Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 7.875 Angstroms Exception message: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = [2.50596709] Angstroms and c = 4.5014498371628955 = ([1.79629248] * a) Angstroms Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 7.875 Angstroms Exception message: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = [2.50596709] Angstroms and c = 4.706061193397573 = ([1.87794214] * a) Angstroms Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 7.875 Angstroms Exception message: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = [2.50596709] Angstroms and c = 4.91067254963225 = ([1.95959179] * a) Angstroms Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 7.875 Angstroms Exception message: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part. Continuing... ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = [2.50596709] Angstroms, c = [4.09222712] Angstroms, c/a = 1.632993 Total energy: -17.640058668082723 eV Cohesive energy: -4.410014667020681 eV/atom ============================================================================== ==============================================================================