Z2-pack-MoS2.tar.gz

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@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