[Pw_forum] some querries about pwcond

[ambavale sagar]

Dear Manoj,
Thank you very much. I will try to understand both f90 files. And contact you as any query arise again..
Best regards
Sagar Ambavale
Research student
The M.S. University of Baroda
India


--- On Sat, 4/10/08, Manoj Srivastava <manoj at phys.ufl.edu> wrote:
From: Manoj Srivastava <manoj at phys.querries about pwcond
To: "ambavale sagar" <sagarambavaleufl.edu>
Subject: Re: [Pw_forum] some @yahoo.co.in>
Cc: "pwforum que-ans" <pw_forum at pwscf.org>
Date: Saturday, 4 October, 2008, 10:38 PM

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<ecut2d. So, yourc alcultion would
depend on the cutoff, but once a you have chosen high enough cutoff for
energy, so that you have enough Gper, choosing higher cutoff should not
change calculation much. Have a look at init_gper.f90 file for more
details.
 
Regards, 
Manoj Srivastava 
Ph.D. Student 
Department of Physics
University of Florida 
Gainesville, FL 
USA

> Best regards
> Sagar Ambavale
> Research student
> The M.S. University of Baroda
> 
> 
> 


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