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

[Dr. K. C. Bhamu]

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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