[Wien] 2*2*2 supercell, wien2k execution in parallel

[Ashwani Kumar]

Hi,
 Created Hafnia 2*2*2 supercell. Called struct file to StructGen in wien2k
interface. Split one atom from equivalency and changed its Z, Symbol to
introduce 1 dopant atom in supercell. Excecuted "init_lapw", program
remains in calculating "nn" for more than two days (and stops with error).
Redone whole supercell formation. This time .machine file was also prepared
for wien2k execution in parallel mode. Executed

On Thu, Apr 12, 2018 at 9:36 PM, Ashwani Kumar <ashwani.ism at gmail.com>
wrote:

> Will it be fine to make supercell using supercell program and then call it
> in wien2k user interface by StructGen where i can change the way i want it
> (Rename 1 Hf atom ---> Ta, changed Z), save it and use it in further
> calculation.
>
> thanks,
> A. Kumar
>
> On Thu, Apr 12, 2018 at 8:09 PM, Ashwani Kumar <ashwani.ism at gmail.com>
> wrote:
>
>> Hi,
>>     Created a Hafnia (HfO2) supercell of 2*2*2. I want to dope just one
>> atom in the supercell. When i edit the super.struct file using vi editor ,
>> 4 equivalent Hf atoms get replaced by Ta in supercell (viewed using
>> xcrysden). Target Lattice type is P. I want to dope only one atom to
>> supercell. How it can be done.
>>
>> Thought of using "structeditor" (got to know from wien2k manual),
>> terminal returns "command not found".
>>
>> What is the significance of input for "optional shift of all atoms by
>> same amount" during supercell formation. What will happen if it is kept 0
>> (Zero). I also request you to share some articles (or their hyperlinks)  on
>> importance of lattice type (P, F, B) for supercell.
>>
>> I am interested in finding out EFG at the dopant site.
>>
>> thanks,
>> A. Kumar
>>
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20180418/8f919e22/attachment.html>