[Wien] Fwd: Thank you Tran two more query for DOSS and band

[tran at theochem.tuwien.ac.at]

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 <kcbhamu85 at gmail.com>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: A Mailing list for WIEN2k users <Wien at 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, <tran at 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 <kcbhamu85 at gmail.com>
>            Reply-To: A Mailing list for WIEN2k users
>            <wien at zeus.theochem.tuwien.ac.at>
>            To: A Mailing list for WIEN2k users
>            <Wien at 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
>
>
>
>
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>