Element = Lattice = Model = Element: Fe Lattice: hcp Model: MEAM_LAMMPS_WuLeeSu_2017_NiCrFe__MO_912636107108_002 Computed model cutoff of 3.999999990463257 Angstroms Computed isolated atomic energy of 0.0 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)) Optimization terminated successfully. Current function value: -17.040684 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.5525920029729634, total energy = -17.040684185106578 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: -17.040684 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.5525920086656706, total energy = -17.040684185106578 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: -17.040684 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.5525920167565346, total energy = -17.04068418510657 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: -17.040684 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.552592007676145, total energy = -17.040684185106574 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: -17.040684 Iterations: 37 Function evaluations: 77 Results for this minimization: a = 2.5525920107960722, total energy = -17.04068418510657 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: -17.040684 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.552592016290875, total energy = -17.040684185106574 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: -17.040684 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.552592009305955, total energy = -17.040684185106578 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: -17.040684 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.5525920025538653, total energy = -17.040684185106574 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: -17.040684 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.552592009305955, total energy = -17.040684185106574 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: -17.040684 Iterations: 34 Function evaluations: 75 Results for this minimization: a = 2.5525920119136583, total energy = -17.040684185106574 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: -17.040684 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.5525920119136583, total energy = -17.040684185106574 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: -17.040684 Iterations: 33 Function evaluations: 73 Results for this minimization: a = 2.552591994404792, total energy = -17.04068418510657 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: -17.040684 Iterations: 32 Function evaluations: 70 Results for this minimization: a = 2.552592009305954, total energy = -17.040684185106578 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: -17.040684 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 2.5525920116691854, total energy = -17.040684185106578 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: -17.040684 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 2.552592012286186, total energy = -17.040684185106578 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: -17.040684 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 2.5525920210406174, total energy = -17.040684185106574 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: -17.040684 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.5525920119136556, total energy = -17.040684185106578 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: -17.040684 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.5525920069776475, total energy = -17.040684185106574 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: -17.040684 Iterations: 35 Function evaluations: 73 Results for this minimization: a = 2.5525920126587147, total energy = -17.040684185106574 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: -17.040684 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.5525920035317533, total energy = -17.040684185106578 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: -17.040684 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.552592009305953, total energy = -17.040684185106578 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: -17.040684 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.5525920093059518, total energy = -17.04068418510657 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: -17.040684 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.5525920025538653, total energy = -17.040684185106574 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: -17.040684 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.552592002425806, total energy = -17.04068418510658 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: -17.040684 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.552592003345488, total energy = -17.040684185106578 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.552592] Angstroms and c = 3.3346922279746054 = ([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 = [2.552592] Angstroms and c = 3.5431104922230183 = ([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 = [2.552592] Angstroms and c = 3.7515287564714312 = ([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 = [2.552592] Angstroms and c = 3.959947020719844 = ([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 = [2.552592] Angstroms and c = 4.168365284968257 = ([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 = [2.552592] Angstroms and c = 4.37678354921667 = ([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 = [2.552592] Angstroms and c = 4.585201813465083 = ([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 = [2.552592] Angstroms and c = 4.793620077713496 = ([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 = [2.552592] Angstroms and c = 5.002038341961908 = ([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 = [2.552592] Angstroms, c = [4.16836528] Angstroms, c/a = 1.632993 Total energy: -17.04068418510658 eV Cohesive energy: -4.260171046276645 eV/atom ============================================================================== ==============================================================================