Dear Paolo, Thank you very much for your suggestion.
Best regards, S. Zhao On 2014?09?19? 22:50, Paolo Giannozzi wrote: > On Fri, 2014-09-19 at 22:00 +0900, shuai wrote: > >> To whom has experience with epsilon.x > not to me. Anyway, it took me 2' to follow "wmin" and "wmax" in code > PP/src/epsilon.f90: in subroutine "grid_build", you have > > ! set the energy grid > ! > alpha = (wmax - wmin) / REAL(nw, DP) > DO iw = 1, nw > wgrid(iw) = wmin + iw * alpha > ENDDO > > which clearly shows that the first grid point is not wmin but > wmin + (wmax-wmin)/nw (nw being the number of grid points). I > guess this should be > > alpha = (wmax - wmin) / REAL(nw-1, kind=DP) > DO iw = 1, nw > wgrid(iw) = wmin + (iw-1) * alpha > ENDDO > > Paolo > >> I calculated the dielectric tensor using epsilon.x and got the output >> files described in the eps_man.pdf. the input is: >> >> &inputpp >> outdir = '/' >> prefix = 'Si' >> calculation = 'eps' >> / >> &energy_grid >> smeartype = 'gauss' >> intersmear = 0.136d0 >> intrasmear = 0.0d0 >> wmax = 10 >> wmin = 0 >> nw = 200 >> shift = 0 >> / >> >> >> But in the output files the values of the frequency are from 0.005 to 10 >> with an increment of 0.005, in total 200 values in accordance with the >> 'nw = 200'. My question is how to set for getting the results of >> frequency= 0? >> >> Thanks in advance. >> >> Sincerely, >> >> S. Zhao >> -- PhD student Graduate School of Life Science and Systems Engineering Kyushu Institute of Technology, Japan
