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] <mailto:[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
