input variables

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input variables

Postby saikrishna » Fri Jun 21, 2019 12:19 pm

Hi all
I am new to ABINIT and am learning it. I have a doubt in the usage of variables ngkpt, nkpt and thier consequences and I am asking this in the context of base 3_4 tutorial.

Thanks in advance,
Sai krishna
saikrishna
 
Posts: 8
Joined: Fri Jun 21, 2019 12:11 pm

Re: input variables

Postby ebousquet » Fri Jun 28, 2019 6:59 pm

Dear Sai krishna,
nkpt is the total number of k-points and ngkpt is used in the calculation while to set the number of k-point in each direction ngkpt is used. Usually ngkpt is used in the input and nkpt is automatically calculated depending on the symmetries of the system and it is better to let the code calculating it.
Best wishes,
Eric
ebousquet
 
Posts: 303
Joined: Tue Apr 19, 2011 11:13 am
Location: University of Liege, Belgium

Re: input variables

Postby saikrishna » Thu Jul 04, 2019 12:23 pm

Hi Eric
Thank you for the answer but I have doubt in how is k points generated from the ngkpt and how is nkpt calculated?

Thanks in advance
Sai krishna.
saikrishna
 
Posts: 8
Joined: Fri Jun 21, 2019 12:11 pm

Re: input variables

Postby ebousquet » Fri Jul 12, 2019 4:30 pm

Dear Sai krishna,
nkpt is calculated by taking into account the symmetry of the crystal (if with kptopt=1) such that nkpt will be the number of inequivalent k-points to reduce the size of the calculation.
Best wishes,
Eric
ebousquet
 
Posts: 303
Joined: Tue Apr 19, 2011 11:13 am
Location: University of Liege, Belgium

Re: input variables

Postby saikrishna » Fri Aug 16, 2019 11:57 am

Hey Eric
I have understood your answer and can you tell the role of shiftk?
Thanks in advance
Sai krishna
saikrishna
 
Posts: 8
Joined: Fri Jun 21, 2019 12:11 pm


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