<DIV>Thank you very much. It works:)</DIV>
<DIV> </DIV>
<DIV>Peter<BR><BR>----- Original Message -----<BR>From: Hong Jiang <jiang@fhi-berlin.mpg.de><BR>Date: Monday, January 7, 2008 3:01 pm<BR>Subject: Re: [Wien] symmetry in case. struct file<BR>To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at><BR><BR>> Hi Peter,<BR>> I guess your problem is probably caused by that the case name <BR>> differs <BR>> from the name of the working directory. <BR>> For many shell scripts used for running wien2k, it is <BR>> assumed that the <BR>> case name is identical to the working directory name.<BR>> But the master script, x_lapw, does allow the two <BR>> being different by <BR>> using the command line option -f <case name>.<BR>> Personally I hope this option will be provided for all scripts <BR>> so that <BR>> we can freely choose the case name (or directory name).<BR>> <BR>> In many cases, one can use the automatically generated case.inst <BR>> by <BR>> init_lapw, so that one only need case.struct to start init_lapw<BR>> <BR>> Hong<BR>> <BR>> Jianfeng Zhu wrote:<BR>> > Thank you for the information. But when I run "init_lapw", it <BR>> says <BR>> > "the next step is setrmt" and the initiation just doesn't <BR>> start <BR>> > automatically. After I set the rmt using the "setrmt_lapw <BR>> case" and <BR>> > try to run "x nn", it says error. What's maybe the reason for <BR>> this if <BR>> > the case.struct file is ok? Dumb question: we only need <BR>> case.struct <BR>> > and case.inst to start a calculation, right? <BR>> ><BR>> > Peter<BR>> ><BR>> > ----- Original Message -----<BR>> > From: Hong Jiang <jiang@fhi-berlin.mpg.de><BR>> > Date: Monday, January 7, 2008 2:27 pm<BR>> > Subject: Re: [Wien] symmetry in case. struct file<BR>> > To: A Mailing list for WIEN2k users <BR>> <wien@zeus.theochem.tuwien.ac.at>><BR>> > > Hi Peter,<BR>> > > This is not a problem at all. Once you run init_lapw, it will<BR>> > > generate<BR>> > > appropriate symmetry operations.<BR>> > > I think the reason for what you mentioned is that the main aim<BR>> > > of<BR>> > > cif2struct is to read correctly the lattice constants and site<BR>> > > coordinates.<BR>> > > <BR>> > > Best,<BR>> > > Hong<BR>> > ><BR>> > > Jianfeng Zhu wrote:<BR>> > > > Hi there,<BR>> > > > <BR>> > > > After I constructed case.struct file from crystal data<BR>> > > case.cif file,<BR>> > > > it always says that "0 SYMMETRY OPERATIONS" at the end no<BR>> > > matter what<BR>> > > > space group it is. Is this right? If not, how to find out what<BR>> > > the<BR>> > > > symmetry operations are? Please help me out. Thank you.<BR>> > > > <BR>> > > > Peter<BR>> > > > -----------------------------------------------------------<BR>> ----<BR>> > > ---------<BR>> > > ><BR>> > > > _______________________________________________<BR>> > > > Wien mailing list<BR>> > > > Wien@zeus.theochem.tuwien.ac.at<BR>> > > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<BR>> > > > <BR>> > ><BR>> > ><BR>> > > --<BR>> > > -------------------------------------------------------------<BR>> ----<BR>> > > --------<BR>> > > Dr Hong Jiang<BR>> > > Theory<BR>> > > <BR>> Department + Phone: ++49-30-8413 4833 <BR>> > > Fritz-Haber-Institut der MPG + Fax: <BR>> ++49-<BR>> > > 30-8413 4701<BR>> > > Faradayweg 4-<BR>> > > <BR>> 6 + E-mail: jiang@fhi-Berlin.mpg.de<BR>> > > D-14195<BR>> > > <BR>> Berlin,German + Homepage: w3.rz-berlin.mpg.de/~jiang<BR>> > ><BR>> > > _______________________________________________<BR>> > > Wien mailing list<BR>> > > Wien@zeus.theochem.tuwien.ac.at<BR>> > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<BR>> > ><BR>> > ---------------------------------------------------------------<BR>> ---------<BR>> ><BR>> > _______________________________________________<BR>> > Wien mailing list<BR>> > Wien@zeus.theochem.tuwien.ac.at<BR>> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<BR>> > <BR>> <BR>> <BR>> -- <BR>> -----------------------------------------------------------------<BR>> --------<BR>> Dr Hong Jiang<BR>> Theory <BR>> Department + Phone: ++49-30-8413 4833 <BR>> Fritz-Haber-Institut der MPG + Fax: ++49-<BR>> 30-8413 4701 <BR>> Faradayweg 4-<BR>> 6 + E-mail: jiang@fhi-Berlin.mpg.de<BR>> D-14195 <BR>> Berlin,German + Homepage: w3.rz-berlin.mpg.de/~jiang<BR>> <BR>> _______________________________________________<BR>> Wien mailing list<BR>> Wien@zeus.theochem.tuwien.ac.at<BR>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<BR>> </DIV>