Search found 2 matches
- Mon Jun 04, 2018 3:46 am
- Forum: Link to other codes
- Topic: problem reading xml ONCV PSPs in abinit-8.8.2?
- Replies: 2
- Views: 5490
Re: problem reading xml ONCV PSPs in abinit-8.8.2?
The workaround that I have found is to replace "upf+fpmd" by "psp8" in the third line of the ONCV input for the pseudo and regenerate it, e.g. oncvpsp.x <Bi_ONCV_PBE-1.0.dat >Bi_ONCV_PBE-1.0.out awk '/Begin PSPCODE8/{fl++;next}fl==1{print}' Bi_ONCV_PBE-1.0.out >Bi_ONCV_PBE-1.0.ps...
- Sun Jun 03, 2018 5:23 am
- Forum: Link to other codes
- Topic: problem reading xml ONCV PSPs in abinit-8.8.2?
- Replies: 2
- Views: 5490
problem reading xml ONCV PSPs in abinit-8.8.2?
Dear All, I'm trying to use Abinit 8.8.2 with ONCVPSP. Аbinit is compiled with gcc 7.2.1, and statically linked to libpsml-1.1.7 and xmlf90-1.5.4 installed in /usr/local/ psml-related configure options: --with-trio-flavor="netcdf+psml" --with-psml-incs="-I/usr/local/include" \ --...