Dear Sagar,
i am attempting to answer one of the questions raised by you. I am not
entirely sure about the answer, I am just telling you what i have
understood and i am hoping somebody in the forum could correct me, if I am
wrong.
On Sat, 4 Oct 2008, ambavale sagar wrote:
> Dear all,
> I have some queries about pwcond input file.
>
> 1.how k-perpendicular points are defined. (can you give any example except
> 'number of k-perpendicular points = 1' used in example 12)
> 2. How weight is defined here for k-points? maximum weight?
If the number of K point is one. You can choose any weight you like, it
normalizes to one. if you look at the file do_cond.f90 under PWCOND, you
would get the idea. I have never done any calculation with more than 1
k point, so i have not thought about that yet.
> 3.how ecut2D (2-D cut off) it effects the calculation. >
ecut2D determines how many 2D reciprocal space vectors (G) (ngper)you
will be using in the calculation,|G+k|^2 Best regards
> Sagar Ambavale
> Research student
> The M.S. University of Baroda
>
>
>
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