Element = Lattice = Model = Element: H Lattice: hcp Model: MEAM_LAMMPS_NouranianTschoppGwaltney_2014_CH__MO_354152387712_002 Computed model cutoff of 3.000000004544875 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: -6.983724 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 1.8175263136625313, total energy = -6.983723661641603 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: -6.983724 Iterations: 37 Function evaluations: 76 Results for this minimization: a = 1.8175263189710682, total energy = -6.983723661641602 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: -6.983724 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 1.8175263225566596, total energy = -6.983723661641601 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: -6.983724 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 1.8175263204961103, total energy = -6.983723661641602 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: -6.983724 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 1.8175263202982028, total energy = -6.983723661641603 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: -6.983724 Iterations: 32 Function evaluations: 69 Results for this minimization: a = 1.8175263240933421, total energy = -6.983723661641604 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: -6.983724 Iterations: 31 Function evaluations: 67 Results for this minimization: a = 1.8175263207405807, total energy = -6.9837236616416005 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: -6.983724 Iterations: 34 Function evaluations: 71 Results for this minimization: a = 1.8175263235461898, total energy = -6.9837236616416 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: -6.983724 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 1.817526324093342, total energy = -6.9837236616416005 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: -6.983724 Iterations: 34 Function evaluations: 71 Results for this minimization: a = 1.8175263160839674, total energy = -6.983723661641599 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: -6.983724 Iterations: 36 Function evaluations: 75 Results for this minimization: a = 1.817526322323828, total energy = -6.983723661641601 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: -6.983724 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 1.8175263254903262, total energy = -6.9837236616416005 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: -6.983724 Iterations: 36 Function evaluations: 75 Results for this minimization: a = 1.8175263276789337, total energy = -6.9837236616416 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: -6.983724 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 1.8175263297453053, total energy = -6.983723661641598 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: -6.983724 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 1.8175263162702313, total energy = -6.983723661641598 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: -6.983724 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 1.8175263281678762, total energy = -6.983723661641601 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: -6.983724 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 1.8175263136625261, total energy = -6.983723661641596 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: -6.983724 Iterations: 36 Function evaluations: 75 Results for this minimization: a = 1.8175263222656213, total energy = -6.983723661641604 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: 0.000000 Iterations: 32 Function evaluations: 95 Results for this minimization: a = 3.25, total energy = 0.0 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: 0.000000 Iterations: 32 Function evaluations: 95 Results for this minimization: a = 3.375, total energy = 0.0 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: 0.000000 Iterations: 32 Function evaluations: 95 Results for this minimization: a = 3.5, total energy = 0.0 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [1.81752632] Angstroms and c = 2.3744064469893633 = ([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 = 3.5 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 = [1.81752632] Angstroms and c = 2.5228068499261984 = ([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 = 3.5 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 = [1.81752632] Angstroms and c = 2.6712072528630335 = ([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 = 3.5 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 = [1.81752632] Angstroms and c = 2.8196076557998686 = ([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 = 3.5 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 = [1.81752632] Angstroms and c = 2.9680080587367037 = ([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 = 3.5 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 = [1.81752632] Angstroms and c = 3.116408461673539 = ([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 = 3.5 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 = [1.81752632] Angstroms and c = 3.264808864610374 = ([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 = 3.5 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 = [1.81752632] Angstroms and c = 3.413209267547209 = ([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 = 3.5 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 = [1.81752632] Angstroms and c = 3.561609670484044 = ([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 = 3.5 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 = [1.81752632] Angstroms, c = [2.96800806] Angstroms, c/a = 1.632993 Total energy: -6.983723661641604 eV Cohesive energy: -1.745930915410401 eV/atom ============================================================================== ==============================================================================