Element = Lattice = Model = Element: Zn Lattice: hcp Model: Sim_LAMMPS_BOP_WardZhouWong_2013_CdZnTe__SM_010061267051_000 Computed model cutoff of 3.8999999970197696 Angstroms Computed isolated atomic energy of 0.0 eV for species Zn ============================================================================== ============================================================================== 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: -5.299217 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.8514260292053257, total energy = -5.299217388435005 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: -5.299217 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.8514260277152057, total energy = -5.299217388435005 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: -5.299217 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 2.8514260213123634, total energy = -5.299217388435006 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: -5.299217 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.851426026818814, total energy = -5.299217388435005 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: -5.299217 Iterations: 37 Function evaluations: 77 Results for this minimization: a = 2.851426031067971, total energy = -5.299217388435006 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: -5.299217 Iterations: 37 Function evaluations: 82 Results for this minimization: a = 2.8514260379946816, total energy = -5.299217388435003 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: -5.299217 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.8514260195195678, total energy = -5.299217388435004 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: -5.299217 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.8514260165393353, total energy = -5.299217388435004 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: -5.299217 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.851426029205324, total energy = -5.299217388435005 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: -5.299217 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.8514260273892442, total energy = -5.299217388435006 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: -5.299217 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.8514260243624454, total energy = -5.299217388435006 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: -5.299217 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 2.85142602942651, total energy = -5.299217388435006 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: -5.299217 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.8514260286465287, total energy = -5.299217388435006 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: -5.299217 Iterations: 33 Function evaluations: 73 Results for this minimization: a = 2.851426029950381, total energy = -5.299217388435005 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: -5.299217 Iterations: 32 Function evaluations: 68 Results for this minimization: a = 2.8514260256662975, total energy = -5.299217388435005 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: -5.299217 Iterations: 32 Function evaluations: 67 Results for this minimization: a = 2.8514260253868997, total energy = -5.299217388435006 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: -5.299217 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.8514260210096833, total energy = -5.299217388435005 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: -5.299217 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.8514260287192883, total energy = -5.299217388435006 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: -5.299217 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.851426018774509, total energy = -5.299217388435004 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: -5.299217 Iterations: 35 Function evaluations: 73 Results for this minimization: a = 2.8514260268770153, total energy = -5.299217388435005 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: -5.299217 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.851426019519567, total energy = -5.299217388435004 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: -5.299217 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.8514260239258857, total energy = -5.299217388435006 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: -5.299217 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.8514260333031416, total energy = -5.299217388435004 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: 0.000000 Iterations: 32 Function evaluations: 94 Results for this minimization: a = 4.0687500000000005, total energy = 0.0 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: -5.299217 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.8514260292053204, total energy = -5.299217388435004 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.85142602] Angstroms and c = 3.725087355471831 = ([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 = [2.85142602] Angstroms and c = 3.95790531518882 = ([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 = [2.85142602] Angstroms and c = 4.190723274905809 = ([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 = [2.85142602] Angstroms and c = 4.423541234622799 = ([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 = [2.85142602] Angstroms and c = 4.656359194339788 = ([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 = [2.85142602] Angstroms and c = 4.889177154056777 = ([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 = [2.85142602] Angstroms and c = 5.1219951137737665 = ([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 = [2.85142602] Angstroms and c = 5.354813073490756 = ([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 = [2.85142602] Angstroms and c = 5.587631033207745 = ([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 = [2.85142602] Angstroms, c = [4.65635919] Angstroms, c/a = 1.632993 Total energy: -5.299217388435006 eV Cohesive energy: -1.3248043471087514 eV/atom ============================================================================== ==============================================================================