Yes I should have to ask more clearly. Please see: When I have a single unit (smallest with 4 atom) cell then I know for which orbital I have to plot DOSS. But in case of very large system having more than 20 atoms (these may be inequivalent) it is not possible to plot DOSS for all atoms. So we need to identify the positions/number of atoms that contributes in max to the material properties/calculation.
In my case I have 43 inequivalent atoms and now want to find for which atom I should plot the DOSS. I have read somewhere that these atoms are mentions in the last steps of case.outputnn file. In the present file that I sent you I was looking in between the line number 7217 to 7244. But I am not finding the number of atoms contributing into calculation as there must be a Mg (doped atom) and I did not find there. So please tell me from my case.outputnn (please correct it file is different) and then suggest from that file that how to identify the number of inequivalent atoms with position (like Al1 or Al2 or Cu 1 or Cu2 .....) participation in calculation in maximum. Hope now it is more clear. another query for Band structure: 2. In the present case the compound is semiconductor with band gap of around 1.98eV but, if I enlarge the band structure (*.bands.agr that I sent you) at FER level I found that few bands are crossing the FER by an amount of 0.02. Please see the band structure around Fermi level. Is, the crossing the Fermi level by bands with this less scale, this sign of any error or we can neglect this? regards Bhamu ------------------------------------------------ Dr. K. C. Bhamu (UGC-Dr. D. S. Kothari Postdoc Fellow) Department of Physics Goa University, Goa-403 206 India Mob. No. +91-9975238952 On Sat, Apr 23, 2016 at 6:51 PM, <t...@theochem.tuwien.ac.at> wrote: > You have to explain more clearly what is your problem with DOS. > > On Saturday 2016-04-23 10:45, Dr. K. C. Bhamu wrote: > > Date: Sat, 23 Apr 2016 10:45:22 >> 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] Fwd: Thank you Tran two more query for DOSS and band >> >> 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 >> <firstname.lastname@example.org> >> 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://email@example.com/index.html >> >> >> >> >> > _______________________________________________ > 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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