Element = Lattice = Model = Element: Ni Lattice: hcp Model: Sim_LAMMPS_MEAM_EtesamiAsadi_2018_Ni__SM_333792531460_001 Computed model cutoff of 3.999999990463257 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: -17.763344 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.4895305525511535, total energy = -17.763343967833585 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: -17.763344 Iterations: 38 Function evaluations: 79 Results for this minimization: a = 2.489530555321835, total energy = -17.763343967833592 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: -17.763344 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.489530550315976, total energy = -17.76334396783359 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: -17.763344 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.489530553919035, total energy = -17.763343967833585 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: -17.763344 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.4895305544137973, total energy = -17.763343967833585 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: -17.763344 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.489530551340432, total energy = -17.763343967833585 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: -17.763344 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.4895305536687378, total energy = -17.763343967833585 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: -17.763344 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.489530555321835, total energy = -17.763343967833585 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: -17.763344 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.489530554413797, total energy = -17.763343967833585 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: -17.763344 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.4895305546000617, total energy = -17.76334396783358 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: -17.763344 Iterations: 33 Function evaluations: 69 Results for this minimization: a = 2.489530552178622, total energy = -17.763343967833585 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: -17.763344 Iterations: 32 Function evaluations: 69 Results for this minimization: a = 2.489530546963215, total energy = -17.76334396783358 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: -17.763344 Iterations: 32 Function evaluations: 69 Results for this minimization: a = 2.4895305489189923, total energy = -17.763343967833592 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: -17.763344 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.4895305569283654, total energy = -17.763343967833585 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: -17.763344 Iterations: 34 Function evaluations: 71 Results for this minimization: a = 2.4895305394486047, total energy = -17.76334396783358 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: -17.763344 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.489530547714093, total energy = -17.76334396783359 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: -17.763344 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.489530558884142, total energy = -17.76334396783358 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: -17.763344 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.4895305464451667, total energy = -17.76334396783358 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: -17.763344 Iterations: 35 Function evaluations: 73 Results for this minimization: a = 2.4895305477082723, total energy = -17.76334396783358 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: -17.763344 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.489530552100041, total energy = -17.76334396783359 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: -17.763344 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.4895305491052566, total energy = -17.763343967833585 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: -17.763344 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.4895305598620308, total energy = -17.76334396783358 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: -17.763344 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.489530563354492, total energy = -17.76334396783358 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: -17.763344 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.489530544631995, total energy = -17.763343967833585 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: -17.763344 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.4895305559039103, total energy = -17.76334396783359 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.48953056] Angstroms and c = 3.2523090984566103 = ([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 = [2.48953056] Angstroms and c = 3.4555784171101482 = ([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 = [2.48953056] Angstroms and c = 3.658847735763686 = ([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 = [2.48953056] Angstroms and c = 3.862117054417224 = ([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 = [2.48953056] Angstroms and c = 4.065386373070762 = ([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 = [2.48953056] Angstroms and c = 4.2686556917243 = ([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 = [2.48953056] Angstroms and c = 4.471925010377838 = ([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 = [2.48953056] Angstroms and c = 4.675194329031376 = ([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 = [2.48953056] Angstroms and c = 4.878463647684914 = ([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 = [2.48953056] Angstroms, c = [4.06538637] Angstroms, c/a = 1.632993 Total energy: -17.763343967833592 eV Cohesive energy: -4.440835991958398 eV/atom ============================================================================== ==============================================================================