Element = Lattice = Model = Element: Ni Lattice: hcp Model: MEAM_LAMMPS_Wagner_2007_Ni__MO_444394830472_002 Computed model cutoff of 3.9991573619842535 Angstroms Computed isolated atomic energy of 0.0 eV for species Ni ============================================================================== ============================================================================== 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: -17.716250 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.4904242310673035, total energy = -17.716249884574957 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: -17.716250 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 2.4904242239892485, total energy = -17.716249884574953 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: -17.716250 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.4904242382617667, total energy = -17.716249884574957 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: -17.716250 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.490424224862368, total energy = -17.71624988457496 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: -17.716250 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.4904242217540764, total energy = -17.716249884574957 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: -17.716250 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 2.4904242401942622, total energy = -17.716249884574953 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: -17.716250 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.4904242318123586, total energy = -17.716249884574957 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: -17.716250 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.4904242418706417, total energy = -17.71624988457495 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: -17.716250 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.4904242366552376, total energy = -17.716249884574957 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: -17.716250 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.4904242238961167, total energy = -17.716249884574953 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: -17.716250 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.4904242334188904, total energy = -17.716249884574957 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: -17.716250 Iterations: 32 Function evaluations: 69 Results for this minimization: a = 2.4904242341406646, total energy = -17.716249884574957 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: -17.716250 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 2.490424232557416, total energy = -17.716249884574957 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: -17.716250 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 2.4904242239892476, total energy = -17.716249884574953 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: -17.716250 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.4904242329299446, total energy = -17.716249884574953 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: -17.716250 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.4904242282209443, total energy = -17.716249884574953 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: -17.716250 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.4904242234304537, total energy = -17.716249884574957 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: -17.716250 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.490424239076674, total energy = -17.71624988457495 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: -17.716250 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.4904242414049795, total energy = -17.716249884574953 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: -17.716250 Iterations: 36 Function evaluations: 75 Results for this minimization: a = 2.49042423077335, total energy = -17.71624988457496 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: -17.716250 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.4904242292046543, total energy = -17.716249884574957 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: -17.716250 Iterations: 36 Function evaluations: 75 Results for this minimization: a = 2.4904242312069957, total energy = -17.716249884574957 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: -17.716250 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.4904242362827063, total energy = -17.716249884574953 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: -17.716250 Iterations: 37 Function evaluations: 77 Results for this minimization: a = 2.4904242290183864, total energy = -17.716249884574957 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: -17.716250 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.4904242221266024, total energy = -17.716249884574957 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.49042422] Angstroms and c = 3.2534765834555293 = ([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 = [2.49042422] Angstroms and c = 3.4568188699215 = ([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 = [2.49042422] Angstroms and c = 3.6601611563874705 = ([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 = [2.49042422] Angstroms and c = 3.863503442853441 = ([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 = [2.49042422] Angstroms and c = 4.066845729319412 = ([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 = [2.49042422] Angstroms and c = 4.270188015785383 = ([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 = [2.49042422] Angstroms and c = 4.473530302251353 = ([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 = [2.49042422] Angstroms and c = 4.676872588717323 = ([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 = [2.49042422] Angstroms and c = 4.880214875183294 = ([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 = [2.49042422] Angstroms, c = [4.06684573] Angstroms, c/a = 1.632993 Total energy: -17.71624988457496 eV Cohesive energy: -4.42906247114374 eV/atom ============================================================================== ==============================================================================