1) I hope you know what you are plotting if you make a 2D (a,c) scan and then "chose energy vs volume in plot".
2) Think about this: a section of a parabola far away from its minimum might look like a straight line. Stefaan > Coming back to the problem we discussed regarding lattice stability a > few days back, I have done a few things but am not able to proceed further. > > I imagine Pu in a Zr lattice (hcp, space group 194) > > There is only one equivalent position (0.3333333 0.666667 0.25) > > I replaced Zr atom with the Pu atom. > > My approach was the following > > 1. Calculate ENE without spin orbit and with spin orbit > 2. Structure optimization (Option 5) > > > > The ENE without spin orbit was -118767.962 Ry and with spin orbit was > -118769.097 Ry. > > I chose Option 5 for the structure optimization and it created 16 > different struct files. > > Optimize.job was run and it did not give any errors. (Removed # from x > dstart only) > > When I chose energy vs volume in plot; it gave a linear variation and > not like what is given in the UG guide for TiC. > > Can you please tell me if I have done any mistake? > > > > Suddhasattwa Ghosh > > > > > ------------------------------------------------------------------------ > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Stefaan Cottenier Center for Molecular Modeling (CMM) Ghent University Technologiepark 903 (2nd floor) BE-9052 Zwijnaarde Belgium http://molmod.Ugent.be email: Stefaan . Cottenier /at/ UGent . be
