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 > > > Add more friends to your messenger and enjoy! Go to http://messenger.yahoo.com/invite/