*Hi Mandeep,* *Have you done the following steps correctly?*
*1- Make a super-cell TiC_super.struct file using TiC.struct file.* *2- Removed the initial TiC.struct file and changed the name of the new super-cell file from TiC_super.struct to TiC.struct.* *3- Do the Initialization using the new TiC.struct file.* *Ahmad* On Fri, Jan 1, 2016 at 2:46 PM, mandeep hooda <[email protected]> wrote: > > ---------- Forwarded message ---------- > From: mandeep hooda <[email protected]> > Date: Thu, Dec 31, 2015 at 9:51 PM > Subject: Problem in running supercell calculations > To: [email protected] > > > Dear Wien2k users > I have constructed supercell of 2 x 2 x 2 for > TiC in the TiC structure file folder as given in the manual, and made > change in super structure file and saved. When I tried to run using the > command init_lapw, it started doing calculations for already solved TiC, > not for constructed supercell for doping. Then I made a separate folder for > supercell and tried to run it showed old super clmsum file missing and then > I copied file from TiC and still it is not working. So please guide me > properly and tell me step by step procedure for it > > > > > > > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html > >
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