Element = Lattice = Model = Element: Fe Lattice: hcp Model: MEAM_LAMMPS_LeeShimPark_2001_FeCr__MO_150993986463_001 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 = 2.5525920091196923, total energy = -17.040684184988816 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: 80 Results for this minimization: a = 2.552592015266419, total energy = -17.04068418498881 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: 38 Function evaluations: 80 Results for this minimization: a = 2.5525920083746314, total energy = -17.040684184988812 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: 37 Function evaluations: 79 Results for this minimization: a = 2.552591995894914, total energy = -17.0406841849888 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: 78 Results for this minimization: a = 2.552592008560898, total energy = -17.04068418498881 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: 37 Function evaluations: 78 Results for this minimization: a = 2.55259200811852, total energy = -17.040684184988812 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: 76 Results for this minimization: a = 2.552592009305955, total energy = -17.040684184988812 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: 76 Results for this minimization: a = 2.552592024207115, total energy = -17.040684184988798 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: 35 Function evaluations: 76 Results for this minimization: a = 2.5525920003652587, total energy = -17.04068418498881 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: 35 Function evaluations: 74 Results for this minimization: a = 2.552592006570195, total energy = -17.040684184988812 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: 34 Function evaluations: 76 Results for this minimization: a = 2.5525920085608966, total energy = -17.040684184988816 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 = 2.552592008560895, total energy = -17.04068418498881 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: 68 Results for this minimization: a = 2.552592009305954, total energy = -17.040684184988812 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: 35 Function evaluations: 75 Results for this minimization: a = 2.5525920003012295, total energy = -17.04068418498881 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 = 2.5525919999927282, total energy = -17.04068418498881 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: 34 Function evaluations: 75 Results for this minimization: a = 2.5525920167565337, total energy = -17.040684184988805 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: 34 Function evaluations: 73 Results for this minimization: a = 2.552591997385024, total energy = -17.040684184988805 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: 78 Results for this minimization: a = 2.5525920090149157, total energy = -17.040684184988812 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: 75 Results for this minimization: a = 2.5525920078158375, total energy = -17.04068418498881 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: 35 Function evaluations: 76 Results for this minimization: a = 2.5525920085608953, total energy = -17.04068418498881 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: 37 Function evaluations: 81 Results for this minimization: a = 2.552592009631916, total energy = -17.040684184988812 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: 76 Results for this minimization: a = 2.5525920093059518, total energy = -17.04068418498881 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 = 2.552592024207115, total energy = -17.0406841849888 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: 36 Function evaluations: 76 Results for this minimization: a = 2.552592011447993, total energy = -17.04068418498881 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 = 2.552592009305952, total energy = -17.040684184988812 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.55259201] Angstroms and c = 3.3346922367194622 = ([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 = [2.55259201] Angstroms and c = 3.5431105015144286 = ([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 = [2.55259201] Angstroms and c = 3.751528766309395 = ([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 = [2.55259201] Angstroms and c = 3.9599470311043614 = ([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 = [2.55259201] Angstroms and c = 4.168365295899328 = ([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 = [2.55259201] Angstroms and c = 4.376783560694294 = ([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 = [2.55259201] Angstroms and c = 4.585201825489261 = ([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 = [2.55259201] Angstroms and c = 4.793620090284227 = ([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 = [2.55259201] Angstroms and c = 5.002038355079193 = ([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 = [2.55259201] Angstroms, c = [4.1683653] Angstroms, c/a = 1.632993 Total energy: -17.040684184988816 eV Cohesive energy: -4.260171046247204 eV/atom ============================================================================== ==============================================================================