[Pw_forum] Kponts generation from kpoint.x

[vtmtrinh at caltech.edu]

Dear PWSCF Users,

I also checked prevoius discussions in PWSCF forum.  pw.x also takes into
consideration of the crystal symmetry, while kpoint.x uses lattice
symmetry.  (My studied system is body-cntered tetragonal cell). It seems
that I could not use the kpoints list given by kpoint.x.   If I would like
to obtain a whole list of kpoints (consistent with those generated by
pw.x), how could I do so?

Thank you,

Trinh

> Dear Pwscf,
>
> I run a nscf calculation with k-point grid of 12x12x12 (automatic).  From
> the output of pw.x, I saw 163 kpoints were generated and computed.  Since
> I would like to get the whole 3D-band structure, I run kpoint.x to get
> other kpoints.  A number of kpoints generated by pw.x (for the nscf
> calcultion) could be found te coincide with those generated by kpoint.x.
> However, there many kpoints generated by pw.x could not found in the
> output of kpoint.x.  I am not sure about the reason why there is the
> difference here: Is it due to reverse symmetry or something else?   I
> appreciate very much if you could tell me why.
>
> Best,
>
> Trinh Vo
>
> JPL/CalTech
>
>
>
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