Dear colleague, Did you mean that the name of your structure file differs to the name of the directory of the calculation? If yes, you should remind that you should have the same header for the structure file and the directory. For instance, if your structure file is MgB2.struct then it should be contained in the directory MgB2. In contrast, if the structure file is MgB2-1.struct it should be contained in the directory MgB2-1.
Regards Xavier azar hadidi a ?crit : > > > Dear Ph. > I have created *MgB_2 .Strauct* several times* *and try to run them > before deleting other files(while still other creations exist). Now > although I have deleted all of them and just remain one in the name of > *MgB_2 -1, *after performing *initial.calc*, during *run-scf*, this > message is appeared: *Error, Bad Header*. > I know that this program doesn't recognize different routes pertinent > to special structure and I out to chosen just one correct route for it. > Please guide me how to abolish previous wrong routes. > Thanking you in anticipation. > > ------------------------------------------------------------------------ > Be a better friend, newshound, and know-it-all with Yahoo! Mobile. Try > it now. > <http://us.rd.yahoo.com/evt=51733/*http://mobile.yahoo.com/;_ylt=Ahu06i62sR8HDtDypao8Wcj9tAcJ%20> > > > ------------------------------------------------------------------------ > > _______________________________________________ > 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/20080313/9a71914a/attachment-0001.html
