..."there is always a reason"...sounds like some sort of creationist mantra to me!
Thanks for the insight into pw.x...maybe in a few light-years I'll be able to contribute to the cause. I'll have a look at method you suggest, but last night I think I've found a straightforward (relatively) way to hack epsilon.f90 with a dos_ef like option. Let you know how it turns out. BTW, have you had a chance to look at the k-points file for aluminum I sent? 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: Tuesday, October 14, 2008 12:25 AM To: PWSCF Forum Subject: Re: [Pw_forum] Getting DOS at Fermi Energy Paul M. Grant wrote: > Look in the PH directory and not PW or PP? How obvious! it is the only part of the entire distribution where the DOS at E_F is presently used. There is a reason for everything in Q-E. Sometimes it is not a good reason, or it is an obsolete reason, or nobody knows any longer what the reason was, but there is always a reason... > However, thanks for pointing to the dos_ef function in elphon.f90 > (which also needs the external routine w0gauss.f90) it is in PW/w0gauss.f90 and is used in many other places > 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? if you start from scratch, it will take a lot of time. I think the minimum energy path here is one of the following: - add a call to dos_ef in the main pw.x code, whenever the Fermi energy is calculated (PW/weights.f90) ; - modify any of the codes in PP/ that read the nefarious .save folders. They typically rebuild the structure of variables as used in pw.x ; - build upon the "qexml" library, as suggested by Axel, but beware: I am not sure it is updated Paolo -- Paolo Giannozzi, Democritos and University of Udine, Italy _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum
