Thanks a lot. Please see attached excerpt of out.fdf file. MD.UseStructFile F # Default value LatticeConstant 1.889726878 Bohr # Above item originally: LatticeConstant 1.000000000 Ang
>From above, it shows that SIESTA knows the unit I set is in Ang, but It changes it to Bohr and also display the k-point in the unit of Bohr. And that really confuses me for a while when I plot the band structure results. So I was wondering why SIESTA does this? Is there any good reason for this? Thanks again. I am new to SIESTA and it's really nice to learn from you. On Sun, Mar 6, 2011 at 3:32 AM, Riccardo Rurali <[email protected]> wrote: > The usual suspects: > > - you have a synatx error in your FDF file > - you reading a XV file where the lattice constant is 1 bohr > - you haven't read the manual > > If you attached your FDF file the diagnostic would be easier. > > Riccardo > > ----- Original Message ----- > From: "root" <[email protected]> > > Hi all, > > I have set LatticeConstant parameter to 1 Ang in my simulation. But SIESTA > overwrite my setting and set it to 1 Bohr during simulation. It is really > irritating. Anyone know why this happens? > >
