Hi Aihua, This problem is corrected in the latest version (4.0-b2) in http://launchpad.net/siesta The structure read at the beginning of the calculation is used to generate the k-points.
Note that it would indeed not be advisable to perform a band-structure calculation at the end of a cell-relaxation run, as the k-points would be appropriate for the original cell. Regards, Alberto On 18 May 2016, at 12:18, Zhang Aihua <[email protected]> wrote: > 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 > > > >
