[QE-users] Reg: need of Antimony (Sb) Ultrasoft Pseudopotentials
giovanni.cantele at spin.cnr.it
Wed May 16 10:10:00 CEST 2018
Actually, US pseudo potential for Sb is downloadable at the Pseudopotentials page of Quantum-espresso
The files you find are built using pslibrary:
> On 16 May 2018, at 09:54, Hanuma Kumar <hanumak24 at gmail.com> wrote:
> Dear Quantum Espresso users,
> I have calculated band structure of Sb (Antimony) based intermetallics, and I have calculated band structure of the alloys using NORMCONS Pseudopotentials. The density of states and band structure is matches with the reported results, but their magnetic moments are not matching. In order to get good results, I am interested to do with Ultrasoft pseudopotentials. These type of pseudopotentials is not available for Sb (Antimonty, Atomic number 51) and I don't know how to generate pseudopotentials. If possible, can anyone please send me the USPP files for Sb.
> Thanks and regards
> users mailing list
> users at lists.quantum-espresso.org
Giovanni Cantele, PhD
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cantele at spin.cnr.it
Phone: +39 081 676910
Skype contact: giocan74
Web page: http://people.fisica.unina.it/~cantele
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the users