On Sep 22, 2011, at 16:53 , helen at fh.huji.ac.il wrote: > My problem is the fhi2upf code doesn't include values for principle > number and assumes a s-p-d-f ordering, which doesn't make sense > for Fe which doesn't have any occupied f orbitals.
I wouldn't be so sure that it doesn't make sense. A PP for Fe could have been generated using 4s2 4p0 3d6 4f0 states. > Could they have used 3s3p3d3f and ignored 4s completely in the fhi > file? 3f, unlikely, but another possibility is 3s2 3p6 3d6 4f0, with no 4s and 4p states > Is this the way the fhi2upf code is written because that is how > fhi files are organized (only s-p-d-f ordering)? he who originally wrote the fhi2upf converter (not myself) had to dig into the format of the fhi file and to make some educated guess. I have no evidence until now that those guesses were not good. > Fritz-Haber so YOU are from FHI, you should know what is inside those files... P. --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
