Convergence study of a Schrödinger-equation algorithm and structure-factor determination from the wavefunction

The upgraded Schrödinger-equation algorithm is tested for many aspects of convergence, an essential prerequisite for practical applications. Structure factors and close to ab initio structure determination for three crystal structures (11, 41 and 110 non-H atoms in the asymmetric unit) are finally obtained by combining the Schrödinger-equation constraint and a least-squares procedure that minimizes the R_moduli factor.