>From the ATOMPAW side, I will be very happy to adjust the output for Quantum Espresso as necessary to accommodate any new UPF formatting..... Thanks, Natalie N. A. W. Holzwarth email: nata...@wfu.edu Department of Physics web: http://www.wfu.edu/~natalie Wake Forest University phone: 1-336-758-5510 Winston-Salem, NC 27109 USA office: Rm. 300 Olin Physical Lab
On Thu, Oct 22, 2020 at 11:29 AM Paolo Giannozzi <p.gianno...@gmail.com> wrote: > On Thu, Oct 22, 2020 at 5:16 PM Sergey Lisenkov <proff...@yandex.ru> > wrote: > > I encountered a problem with my PAW pseudopotentials from ATOMPAW: >> >> mismatch mesh >> >> that comes from upflib/read_upf_new.f90 >> >> I checked my UPF file and I see that meshes are different in some places >> of the file, however v.6.6 is OK with that. >> >> Was something changed in the code as well? >> > > yes, the code reading the pseudopotentials has changed a lot, but it > should read files exactly as before. Please provide the pseudopotential > file. > > Paolo > > >> >> Thanks, >> Sergey >> >> USF >> _______________________________________________ >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu) >> users mailing list users@lists.quantum-espresso.org >> https://lists.quantum-espresso.org/mailman/listinfo/users > > > > -- > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users