On Jul 14, 2008, at 11:54 , yukihiro_okuno at fujifilm.co.jp wrote: > I want to know the Self Interaction Correction is available in PWscf ?
short answer: no > I found the sorce code sic.f90 in /espresso-4.0/Modules. > But is seems this sic formula have a limit that the system must be > electron up = electron down + 1, and further, I can't found the place > this modules called in the program. it is called in CP, not in PWscf, and it is designed to work only for the case you mentioned > Is there plan to implement the more general SIC schema in PWSCF? > (like pseudo SIC formula , for example PRB vol 67 125109 (2003) ) some years ago somebody started, but never finished, to implement the algorithm of the above-mentioned paper. I would be personally curious to try it. At least it looks numerically safe and well-defined, unlike straightforward SIC whose usage in extended systems is rather questionable. Note however that some authors have found that even carefully performed SIC calculations in finite systems don't give such a big improvement. Paolo --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
