Please check your fdf settings. If the XV file exists that will have precedence (on using certain flags, not by default), that should also be visible in the output file. You could start from a fully clean slate, delete all files but pseudo and fdf.
Lastly, do you have the block existing more than once in your input files? If so fdf takes the first encountered block. 2015-07-01 16:49 GMT+02:00 Ludwig, Stephan < [email protected]>: > Yes I do, but I chosse > > MD.NumCGsteps 0 > > Thats why I suppose this should not affect the calculation. Nevertheless I > changed it into false and retry the calculation.. > > > Thanks and Regards > > Stephan > > > -----Original message----- > *From:* I. Camps <[email protected]> > *Sent:* Wednesday 1st July 2015 16:12 > *To:* [email protected] > *Subject:* Re: [SIESTA-L] Lattice Parameters are always default > > Are you using MD.VariableCell=True? > > > []'s, > > @mps > > On Wed, Jul 1, 2015 at 9:54 AM, Ludwig, Stephan < > [email protected]> wrote: > >> Hello, >> >> I try to define the structure of my organic solit via LatticeParameters: >> >> >> LatticeConstant 32.783 Ang >> %block LatticeParameters >> 1.0 0.341 0.244 90.0 90.0 97.62 >> %endblock LatticeParameters >> >> >> But the output always deals with the default block: >> >> >> outcell: Unit cell vectors (Ang): >> 32.783000 0.000000 0.000000 >> 0.000000 32.783000 0.000000 >> 0.000000 0.000000 32.783000 >> >> outcell: Cell vector modules (Ang) : 32.783000 32.783000 32.783000 >> outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 >> outcell: Cell volume (Ang**3) : 35232.7126 >> >> >> >> >> Can anybody please tell me whats wrong with my input? >> >> >> Thanks and Regards >> >> >> Stephan >> >> > -- Kind regards Nick
