=0A=0A--- On Fri, 8/28/09, Jonas Baltrusaitis <jasius_1 at yahoo.com> wrote:= =0A=0A> From: Jonas Baltrusaitis <jasius_1 at yahoo.com>=0A> Subject: Re: [Wie= n] cif2struct creates an empty file=0A> To: "A Mailing list for WIEN2k user= s" <wien at zeus.theochem.tuwien.ac.at>=0A> Date: Friday, August 28, 2009, 3:1= 7 PM=0A> yes so that's what confuses me right=0A> now. Can I repeat usercon= fig at any time?=0A> =0A> --- On Fri, 8/28/09, Laurence Marks <L-marks at nort= hwestern.edu>=0A> wrote:=0A> =0A> > From: Laurence Marks <L-marks at northwest= ern.edu>=0A> > Subject: Re: [Wien] cif2struct creates an empty file=0A> > T= o: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>=0A> = > Date: Friday, August 28, 2009, 3:15 PM=0A> > Did you do userconfig to set= up your=0A> > PATH variable etc?=0A> > =0A> > On Fri, Aug 28, 2009 at 4:56 = PM, Jonas=0A> Baltrusaitis<jasius_1 at yahoo.com>=0A> > wrote:=0A> > > well, i= t can't find cif2struct script... Might=0A> be=0A> > something wrong with e= nvironmental settings, doesn't=0A> it?=0A> > >=0A> > > [jbaltrus at rs-003 mcg= 732]$ cif2struct mcg732.cif=0A> > > -bash: cif2struct: command not found=0A= > > > [jbaltrus at rs-003 mcg732]$=0A> > >=0A> > >=0A> > > --- On Fri, 8/28/09= , Laurence Marks <L-marks at northwestern.edu>=0A> > wrote:=0A> > >=0A> > >> F= rom: Laurence Marks <L-marks at northwestern.edu>=0A> > >> Subject: Re: [Wien]= cif2struct creates an=0A> empty=0A> > file=0A> > >> To: "A Mailing list fo= r WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>=0A> > >> Date: Friday, Au= gust 28, 2009, 1:55 PM=0A> > >> Do it by hand at the terminal, e.g.=0A> > >= > "cif2struct mcg732.cif" and see=0A> > >> what that gives. This does not s= ound like=0A> problem=0A> > in the=0A> > >> configuration.=0A> > >>=0A> > >= > On Fri, Aug 28, 2009 at 3:46 PM, Jonas=0A> > Baltrusaitis<jasius_1 at yahoo.= com>=0A> > >> wrote:=0A> > >> > Hi,=0A> > >> >=0A> > >> > I just installed = WIEN2k on the AMD64=0A> based=0A> > cluster,=0A> > >> went through userconf= ig_lapw, started web=0A> > interface, trying=0A> > >> to create a case.=0A>= > >> >=0A> > >> > When I upload mcg732.cif file and=0A> execute=0A> > cif2= struct,=0A> > >> it destroys mcg732.cif file and creates and=0A> empty=0A> = > >> mcg732.outputcif2struct file. Web interface=0A> also=0A> > claims that= =0A> > >> I have no mcg732.struct file yet.=0A> > >> >=0A> > >> > Admitting= that something went wrong in=0A> > configuration I=0A> > >> can;t quite fi= gure out what and where. What=0A> should=0A> > I look=0A> > >> for to execu= te cif2struct properly?=0A> > >> >=0A> > >> > thanks=0A> > >> >=0A> > >> > = Jonas=0A> > >> >=0A> > >> >=0A> > >> >=0A> > >> >=0A> > ___________________= ____________________________=0A> > >> > Wien mailing list=0A> > >> > Wien at z= eus.theochem.tuwien.ac.at=0A> > >> > http://zeus.theochem.tuwien.ac.at/mail= man/listinfo/wien=0A> > >> >=0A> > >>=0A> > >>=0A> > >>=0A> > >> --=0A> > >= > Laurence Marks=0A> > >> Department of Materials Science and=0A> Engineeri= ng=0A> > >> MSE Rm 2036 Cook Hall=0A> > >> 2220 N Campus Drive=0A> > >> Nor= thwestern University=0A> > >> Evanston, IL 60208, USA=0A> > >> Tel: (847) 4= 91-3996 Fax: (847) 491-7820=0A> > >> email: L-marks at northwestern dot edu= =0A> > >> Web: www.numis.northwestern.edu=0A> > >> Chair, Commission on Ele= ctron Crystallography=0A> of=0A> > IUCR=0A> > >> www.numis.northwestern.edu= /=0A> > >> Electron crystallography is the branch of=0A> science=0A> > that= uses=0A> > >> electron=0A> > >> scattering to study the structure of matte= r.=0A> > >>=0A> _______________________________________________=0A> > >> Wi= en mailing list=0A> > >> Wien at zeus.theochem.tuwien.ac.at=0A> > >> http://ze= us.theochem.tuwien.ac.at/mailman/listinfo/wien=0A> > >>=0A> > >=0A> > >=0A>= > >=0A> > > _______________________________________________=0A> > > Wien m= ailing list=0A> > > Wien at zeus.theochem.tuwien.ac.at=0A> > > http://zeus.the= ochem.tuwien.ac.at/mailman/listinfo/wien=0A> > >=0A> > =0A> > =0A> > =0A> >= -- =0A> > Laurence Marks=0A> > Department of Materials Science and Enginee= ring=0A> > MSE Rm 2036 Cook Hall=0A> > 2220 N Campus Drive=0A> > Northweste= rn University=0A> > Evanston, IL 60208, USA=0A> > Tel: (847) 491-3996 Fax: = (847) 491-7820=0A> > email: L-marks at northwestern dot edu=0A> > Web: www.= numis.northwestern.edu=0A> > Chair, Commission on Electron Crystallography = of IUCR=0A> > www.numis.northwestern.edu/=0A> > Electron crystallography is= the branch of science that=0A> uses=0A> > electron=0A> > scattering to stu= dy the structure of matter.=0A> > _________________________________________= ______=0A> > Wien mailing list=0A> > Wien at zeus.theochem.tuwien.ac.at=0A> > = http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien=0A> > =0A> =0A> =0A= > =A0 =A0 =A0 =0A> =0A=0A=0A