Dear All, I have noticed that if I do a single-point band structure calculation with
UseStructFile true and simultaneously with an old LatticeVectors block in the input SystemLabel.fdf file, then it seems the kpoints are generated using old LatticeVectors, but the scf calculation is performed using the structure information taken from SystemLabel.STRUCT_IN. I encountered this problem when doing a BS calculation after a relaxation of both atomic positions and cell dimensions. I had expected the structure in SystemLabel.STRUCT_IN should take the priority over the LatticeVectors data block. Best regards Aihua
