Problem to run Z2-pack

Surasree Sadhukhan surasree183212004 at iitgoa.ac.in
Mon Nov 9 11:44:06 CET 2020


 Z2-pack-MoS2.tar.gz
<https://drive.google.com/file/d/1cwdjbni2hlJnJzGaSyhwTUupe9OeQskY/view?usp=drive_web>
Dear Sir,
Thank you very much for your kind reply. But I already have CHGCAR file
here in the folder Z2-pack_MoS2. I have created the CHGCAR file via SCF
before Z2-pack.
Here I am sharing the Z2-pack folder. Please let me know how will I do it.
In between, what will I write instead "$VASP"?  Here I have attached my .sh
file also.
Thanks & Regards

Surasree Sadhukhan
Research Scholar
School Of Physical  Sciences
IIT GOA


On Sun, Nov 8, 2020 at 8:10 PM Dominik Gresch <greschd at gmx.ch> wrote:

> Dear Surasree Sadhukhan,
>
> From the error you posted, it seems that the 'CHGCAR' file is missing in
> the 'input' directory. This should be created in a separate VASP SCF
> calculation (independent of Z2Pack). Maybe the SCF step was not executed,
> or there was an error during its execution?
>
> Best regards,
>
> Dominik Gresch
> On 04.11.20 05:54, Surasree Sadhukhan wrote:
>
> Dear Sir,
> I am Surasree Sadhukhan, a research scholar of IIT Goa, India. I am a new
> user of Z2-pack. But I am getting some errors when I am trying to run
> run.py.
> Here I am attaching the screenshot of the errors and run.py.
>
> Please let me know  how to remove the above errors.
> looking for your kind reply.
>
> Thanks & Regards
>
> Surasree Sadhukhan
> Research Scholar
> School Of Physical  Sciences
> IIT GOA
>
>
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