ATAT at WIEN also has a nice interface to generate case.struct files from ATAT generated structures. http://amadm.unileoben.ac.at/software.html http://dx.doi.org/10.1016/j.cpc.2010.01.003
Greg 2011/9/8 Ghosh SUDDHASATTWA <ssghosh at igcar.gov.in> > Dear Wien2k users, **** > > I have generated a structure of a random alloy of Co-Fe of a fixed > composition. I want to input the structure of this alloy in Wien2k with the > same lattice vectors and the atomic positions given below **** > > ** ** > > Can in any way we can do it in Wien2k? **** > > It is suggested that VASP can do it but I want to make sure how it could be > possible in Wien2k. **** > > ** ** > > Lattice parameters **** > > 4.530000 0.000000 0.000000**** > > 0.000000 4.530000 0.000000**** > > 0.000000 0.000000 4.530000**** > > -1.000000 0.000000 1.000000 lattice vector**** > > -1.000000 1.000000 -1.000000 lattice vector**** > > -1.000000 -2.000000 -1.000000 lattice vector **** > > ** ** > > Atomic positions **** > > ** ** > > -1.500000 0.500000 -0.500000 Co**** > > -2.000000 -1.000000 -1.000000 Fe**** > > -1.500000 -0.500000 -0.500000 Fe**** > > -1.000000 0.000000 0.000000 Co**** > > -1.500000 -1.500000 -0.500000 Co**** > > -2.000000 0.000000 -1.000000 Co**** > > -2.500000 -0.500000 -0.500000 Fe**** > > -2.000000 0.000000 0.000000 Co**** > > -2.500000 -1.500000 -0.500000 Co**** > > -2.000000 -1.000000 0.000000 Co**** > > -1.500000 -0.500000 0.500000 Co**** > > -3.000000 -1.000000 -1.000000 Co**** > > ** ** > > Any suggestions would be very helpful.**** > > Regards **** > > Suddhasattwa **** > > ** ** > > ** ** > > ** ** > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110908/00174bfa/attachment.htm>