On Oct 14, 2009, at 5:04 , Q.J.Wang wrote: > I want to do Lowdin population analysis .But After I get the > pdos,the outfile of pdos only gave the total charge of s ,p ,d > orbital respectively . e.g s=2.8945, p=6.8221,d= 5.6231,but the s > orbital include 3s and 4s in the USPP.So how can I get the charge > of 3s ,4s respectively ?
the code writes a bunch of files in addition to the output file. I think that all data is there. In any case, 3s should be close to a full occupancy (2). I guess you also have 3p, also close to full occupancy (6) P. --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
