When we are running lstart
-----Original Message----- From: [email protected] [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha Sent: Monday, December 07, 2009 7:35 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] [Wien2k] [Wien2k users] Format in .in1 file > The case.in1 file that is generated has a variable called "R-mt*K-max" > > In case, the default is found out to be 7.00 and we would like to change it > to 8, then should it be changed as 8.00 or 8.0? It does not matter. 8.00 8.0 or even 8 is all the same (as long as there is a blank afterwards). > > Since if we change the file, then it gives the error in dstart that mentions > "Cannot read file unit 15" NO ! Check dstart.def ! Unit 15 is NOT case.in1 ! Something else causes this. > > What if we have to change it to 10? > > Secondly, if we change the cut-off energy from -6.0 Ry to -4.5 Ry, then does > it mean that we include the core -electrons as well. Which cut-off energy do you mean ??? When running lstart, or in case.in1, in2, ???? -- P.Blaha -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/ -------------------------------------------------------------------------- _______________________________________________ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
