Element = Lattice = Model = Element: Cd Lattice: hcp Model: Sim_LAMMPS_BOP_ZhouFosterVanSwol_2014_CdTeSe__SM_567065323363_000 Computed model cutoff of 4.3329999992251755 Angstroms Computed isolated atomic energy of 0.0 eV for species Cd ============================================================================== ============================================================================== 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: -4.538428 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 3.146738860011106, total energy = -4.5384278330305525 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: -4.538428 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 3.1467388596385715, total energy = -4.538427833030554 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: -4.538428 Iterations: 41 Function evaluations: 87 Results for this minimization: a = 3.1467388523742557, total energy = -4.538427833030553 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: -4.538428 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 3.1467388576828017, total energy = -4.538427833030553 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: -4.538428 Iterations: 38 Function evaluations: 79 Results for this minimization: a = 3.146738860756163, total energy = -4.538427833030553 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: -4.538428 Iterations: 38 Function evaluations: 79 Results for this minimization: a = 3.1467388607561606, total energy = -4.5384278330305525 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: -4.538428 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 3.1467388637363913, total energy = -4.5384278330305525 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: -4.538428 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 3.146738860756159, total energy = -4.5384278330305525 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: -4.538428 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 3.1467388518154653, total energy = -4.5384278330305525 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: -4.538428 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 3.1467388588935155, total energy = -4.538427833030553 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: -4.538428 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 3.1467388646677144, total energy = -4.538427833030553 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: -4.538428 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 3.146738860756157, total energy = -4.5384278330305525 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: -4.538428 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 3.1467388598248363, total energy = -4.538427833030554 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: -4.538428 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 3.146738856565209, total energy = -4.538427833030553 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: -4.538428 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 3.1467388607561597, total energy = -4.538427833030553 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: -4.538428 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 3.1467388641089205, total energy = -4.5384278330305525 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: -4.538428 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 3.146738849580289, total energy = -4.5384278330305525 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: -4.538428 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 3.1467388558667153, total energy = -4.538427833030553 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: -4.538428 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 3.1467388486489654, total energy = -4.5384278330305525 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: -4.538428 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 3.1467388531425966, total energy = -4.538427833030553 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: -4.538428 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 3.146738858520984, total energy = -4.538427833030553 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: -4.538428 Iterations: 34 Function evaluations: 71 Results for this minimization: a = 3.146738859079777, total energy = -4.538427833030553 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: -4.538428 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 3.146738857962191, total energy = -4.5384278330305525 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: -4.538428 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 3.1467388559598453, total energy = -4.538427833030553 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: -4.538428 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 3.1467388600111006, total energy = -4.5384278330305525 Attempting to perform relaxation using initial lattice constant guess of a = 4.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -4.538428 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 3.1467388607561606, total energy = -4.5384278330305525 Attempting to perform relaxation using initial lattice constant guess of a = 4.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -4.538428 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 3.1467388573102637, total energy = -4.538427833030553 Attempting to perform relaxation using initial lattice constant guess of a = 4.375 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -4.538428 Iterations: 37 Function evaluations: 77 Results for this minimization: a = 3.1467388541204855, total energy = -4.538427833030554 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [3.14673886] Angstroms and c = 4.110882431947688 = ([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 = 4.375 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 = [3.14673886] Angstroms and c = 4.367812583944419 = ([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 = 4.375 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 = [3.14673886] Angstroms and c = 4.624742735941149 = ([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 = 4.375 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 = [3.14673886] Angstroms and c = 4.88167288793788 = ([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 = 4.375 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 = [3.14673886] Angstroms and c = 5.13860303993461 = ([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 = 4.375 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 = [3.14673886] Angstroms and c = 5.3955331919313405 = ([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 = 4.375 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 = [3.14673886] Angstroms and c = 5.652463343928071 = ([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 = 4.375 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 = [3.14673886] Angstroms and c = 5.909393495924801 = ([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 = 4.375 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 = [3.14673886] Angstroms and c = 6.166323647921532 = ([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 = 4.375 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 = [3.14673886] Angstroms, c = [5.13860304] Angstroms, c/a = 1.632993 Total energy: -4.538427833030554 eV Cohesive energy: -1.1346069582576386 eV/atom ============================================================================== ==============================================================================