Element = Lattice = Model = Element: H Lattice: hcp Model: MEAM_LAMMPS_LeeJang_2007_FeH__MO_095610951957_002 Computed model cutoff of 3.5999999965727416 Angstroms Computed isolated atomic energy of 0.0 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)) Optimization terminated successfully. Current function value: -0.162924 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.3506303308531686, total energy = -0.16292420644858613 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: -0.162924 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.3506303768081116, total energy = -0.1629242064485869 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: -0.162924 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.3506303812609985, total energy = -0.16292420644858752 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: -0.162924 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.350630368432034, total energy = -0.16292420644858727 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: -0.162924 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.350630375184121, total energy = -0.16292420644858685 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: -0.162924 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.3506303541362294, total energy = -0.16292420644858752 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: -0.162924 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 2.350630381377414, total energy = -0.16292420644858657 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: -0.162924 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.3506303690373898, total energy = -0.16292420644858707 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: -0.162924 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.350630368292333, total energy = -0.1629242064485873 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: -0.162924 Iterations: 32 Function evaluations: 69 Results for this minimization: a = 2.3506303537637, total energy = -0.16292420644858727 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: -0.162924 Iterations: 33 Function evaluations: 74 Results for this minimization: a = 2.350630372669548, total energy = -0.16292420644858763 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: -0.162924 Iterations: 32 Function evaluations: 67 Results for this minimization: a = 2.350630359584465, total energy = -0.1629242064485875 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: -0.162924 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.3506303690373898, total energy = -0.16292420644858738 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: -0.162924 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 2.3506303402245976, total energy = -0.16292420644858696 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: -0.162924 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.3506303760514125, total energy = -0.16292420644858724 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: -0.162924 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.350630349380662, total energy = -0.162924206448587 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: -0.162924 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.350630367849952, total energy = -0.16292420644858743 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: -0.162924 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.3506303573958576, total energy = -0.16292420644858718 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: -0.162924 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.3506303834961706, total energy = -0.16292420644858677 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: -0.162924 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 2.3506303604110133, total energy = -0.1629242064485874 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: -0.162924 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.3506303764879695, total energy = -0.16292420644858763 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: -0.162924 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.350630355440077, total energy = -0.1629242064485874 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.35063037] Angstroms and c = 3.070850659695284 = ([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 = 3.625 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 = [2.35063037] Angstroms and c = 3.262778825926239 = ([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 = 3.625 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 = [2.35063037] Angstroms and c = 3.454706992157194 = ([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 = 3.625 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 = [2.35063037] Angstroms and c = 3.646635158388149 = ([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 = 3.625 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 = [2.35063037] Angstroms and c = 3.838563324619104 = ([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 = 3.625 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 = [2.35063037] Angstroms and c = 4.030491490850059 = ([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 = 3.625 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 = [2.35063037] Angstroms and c = 4.222419657081014 = ([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 = 3.625 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 = [2.35063037] Angstroms and c = 4.414347823311969 = ([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 = 3.625 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 = [2.35063037] Angstroms and c = 4.606275989542924 = ([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 = 3.625 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 = [2.35063037] Angstroms, c = [3.83856332] Angstroms, c/a = 1.632993 Total energy: -0.16292420644858763 eV Cohesive energy: -0.04073105161214691 eV/atom ============================================================================== ==============================================================================