Look in the PH directory and not PW or PP? How obvious! Should'a thought about that myself (just kidding, ;-)!
I knew that e-p calculations produced a table of N(Ef) as a function of broadening parameter, but figured that route was even more clumsy than the ones I've been pursuing...and anyway, ph.x bombs for spin-correlated band states and it's such compounds in which I'm mainly interested (is anyone working on adding this feature?). However, thanks for pointing to the dos_ef function in elphon.f90 (which also needs the external routine w0gauss.f90). I'll try applying my feeble 1970s era Fortran skills to build a standalone module. I think my main challenge will be to figure out how to extract the arrays et and wk from the nefarious *.save folders. Maybe you can point me to some routines where this task is handled...and for spin polarized states as well? I'm currently looking at epsilon.f90 for inspiration, and in fact, may first try to imbed something like dos_ef as an additional option. To begin with, let me see if I understand some of the basics of the *.save folders: 1. pw.x with the scf option saves the scf charge density and spin data in two binaries named charge-density.dat and spin-polarization.dat (is there a utility that displays the info therein in readable, or even hex, form? OS/360 had a lot of such tools.), in addition to the PPs employed, and an array of k-point folders, presumably reflecting the MP grid employed, each with two xml files containing eigenvalues for each spin respectively. 2. pw.x with nscf option only rewrites the k-points folders. Wish me luck. Paul M. Grant, PhD Principal, W2AGZ Technologies Visiting Scholar, Applied Physics, Stanford (2005-2008) EPRI Science Fellow (Retired) IBM Research Staff Member Emeritus w2agz at pacbell.net http://www.w2agz.com ? ? -----Original Message----- From: pw_forum-bounces at pwscf.org [mailto:[email protected]] On Behalf Of Paolo Giannozzi Sent: Monday, October 13, 2008 1:55 AM To: PWSCF Forum Subject: Re: [Pw_forum] Getting DOS at Fermi Energy On Oct 13, 2008, at 1:47 , Paul M. Grant wrote: > There must be an easier way to get the density-of-states at the > Fermi level > I think that the simplest way is to use function dos_ef, in PH/elphon.f90 P. --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum
