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 <wien@zeus.theochem.tuwien.ac.at>
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
           <wien@zeus.theochem.tuwien.ac.at>
           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




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