Thank you very much Prof Tran I got the point. save_lapw will have important files and will copy them.
I have two more query. 1. I have a 4x4x2 super cell with 43 equivalent positions. We know doss for all these positions will not be possible so as I know: I have to select the atoms mentioned at the end of *.outputnn file. But in my case I doped Mg in CuAlO2 but Mg is not there. Please guide me which atoms I should take for DOSS plot. 2. In *.bands.agr, if I enlarge the band structure at FER level I found that bands are crossing the FER by an amount of 0.02. Is this any sign of error or we can neglect this. Substitutional doping is 1.56% (one atom among 64). Files are sent in your private mail as including these files it was not possible to sent mail in mailing list. I remember in the scf run I did not get any kind of error. Sincerely Bhamu On Sat, Apr 23, 2016 at 1:28 PM, <t...@theochem.tuwien.ac.at> wrote: > Hi, > > When a calculation is completed, it is recommended to use > save_lapw to save the important files (inputs, scf, clmsum) > under a new name. Since the vector file is not included in these > renamed files it should not be a problem to transfer them. > > F. Tran > > On Saturday 2016-04-23 09:10, Dr. K. C. Bhamu wrote: > > Date: Sat, 23 Apr 2016 09:10:46 >> From: Dr. K. C. Bhamu <kcbham...@gmail.com> >> Reply-To: A Mailing list for WIEN2k users < >> email@example.com> >> To: A Mailing list for WIEN2k users <Wien@zeus.theochem.tuwien.ac.at> >> Subject: [Wien] which file I can delete >> >> Dear Wien2k users >> >> I relaxed a structure and have couples of clmsum and vector files which >> are very large and its very difficult to take them from remote to local. >> So please suggest is there any idea so that I can delete some of these >> files (unnecessary large files) and by doing this I can get files very >> easily from host. >> >> Sincerely >> Bhamu >> >> >> >> > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://firstname.lastname@example.org/index.html > >
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