Hi Toni, you need non-zero RMTs (probably somewhere around 2). Please consult the userguide for explanation.
David Ivas Toni wrote: > Dear All, > > I am trying to model band structure of Ag5Pb2O6 with space group P31m(Nr > 162). > But after converting cif file to struct and reading in the w2web > interface and setting a RMT with setrmt, > Pb atoms have RMT=0.0 after which lstart returns an error. By setting > the RMT to small value 0.005 for Pb atoms > lstart succeeded but the created file Ag5Pb2O6.rsp crushes after dstart > due the end-file error. > > Is this problem of cif2struct converter or I am doing something wrong? > > I would appreciate any advice or suggestion. > > Thank you, > Toni Ivas > Department of Materials > ETH Zurich > > > > > > > ------------------------------------------------------------------------ > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
