Element = Lattice = Model = Element: Ni Lattice: hcp Model: MEAM_LAMMPS_ChoiKimSeol_2017_NiMn__MO_348689608050_002 Computed model cutoff of 3.999999990463257 Angstroms Computed isolated atomic energy of 0.0 eV for species Ni ============================================================================== ============================================================================== 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)) Optimization terminated successfully. Current function value: -17.715464 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 2.4913719024509224, total energy = -17.71546397486331 Attempting to perform relaxation using initial lattice constant guess of a = 1.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -17.715464 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 2.4913718949537715, total energy = -17.715463974863315 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: -17.715464 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 2.491371888667345, total energy = -17.715463974863315 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: -17.715464 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.491371900518429, total energy = -17.715463974863315 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: -17.715464 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.491371895372869, total energy = -17.71546397486331 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: -17.715464 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.4913718920201076, total energy = -17.715463974863315 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: -17.715464 Iterations: 35 Function evaluations: 73 Results for this minimization: a = 2.491371891694144, total energy = -17.715463974863322 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: -17.715464 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.491371888667345, total energy = -17.715463974863315 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: -17.715464 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.4913718879222886, total energy = -17.71546397486331 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: -17.715464 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.491371896310011, total energy = -17.71546397486331 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: -17.715464 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.491371892858297, total energy = -17.71546397486332 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: -17.715464 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 2.4913718870375297, total energy = -17.71546397486331 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: -17.715464 Iterations: 32 Function evaluations: 69 Results for this minimization: a = 2.491371888667345, total energy = -17.715463974863315 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: -17.715464 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 2.4913718920201067, total energy = -17.71546397486332 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: -17.715464 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.4913718987256277, total energy = -17.715463974863308 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: -17.715464 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.4913719102740277, total energy = -17.715463974863308 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: -17.715464 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.491371892858295, total energy = -17.71546397486331 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: -17.715464 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.4913718859897926, total energy = -17.71546397486331 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: -17.715464 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.491371887177228, total energy = -17.71546397486331 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: -17.715464 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.491371901449746, total energy = -17.71546397486332 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: -17.715464 Iterations: 37 Function evaluations: 76 Results for this minimization: a = 2.491371892753522, total energy = -17.715463974863315 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: -17.715464 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.491371885500846, total energy = -17.715463974863308 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: -17.715464 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 2.491371888667345, total energy = -17.71546397486331 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: -17.715464 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.4913718820549513, total energy = -17.71546397486331 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: -17.715464 Iterations: 37 Function evaluations: 77 Results for this minimization: a = 2.491371887922286, total energy = -17.71546397486332 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.49137189] Angstroms and c = 3.2547146102203355 = ([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 = 4.0 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 = [2.49137189] Angstroms and c = 3.4581342733591063 = ([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 = 4.0 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 = [2.49137189] Angstroms and c = 3.661553936497877 = ([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 = 4.0 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 = [2.49137189] Angstroms and c = 3.864973599636648 = ([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 = 4.0 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 = [2.49137189] Angstroms and c = 4.068393262775419 = ([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 = 4.0 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 = [2.49137189] Angstroms and c = 4.2718129259141895 = ([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 = 4.0 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 = [2.49137189] Angstroms and c = 4.47523258905296 = ([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 = 4.0 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 = [2.49137189] Angstroms and c = 4.678652252191731 = ([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 = 4.0 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 = [2.49137189] Angstroms and c = 4.882071915330502 = ([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 = 4.0 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 = [2.49137189] Angstroms, c = [4.06839326] Angstroms, c/a = 1.632993 Total energy: -17.715463974863322 eV Cohesive energy: -4.428865993715831 eV/atom ============================================================================== ==============================================================================