On Nov 1, 2011, at 20:19 , joerg.buchwald at iom-leipzig.de wrote: > I'm using QE 4.3.2 and as pseudopotentials, i tried nearly all ncpp > which are in the pseudo package from the QE site: e.g. Al.pbe- > rrkj.UPF, > Al.pz-vbc.UPF, O.blyp-mt.UPF, O.pz-mt.UPF.
if you use PP generated with different XC, you need to specify which XC you want with input variable "input_dft". It works for me (see attached) -------------- next part -------------- A non-text attachment was scrubbed... Name: test.tar.gz Type: application/x-gzip Size: 7764 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20111101/1b32d183/attachment.bin -------------- next part -------------- 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
