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
