[Pw_forum] Implementation of Van der Waals Interactions
Christian A. Celaya López
acelaya at iim.unam.mx
Wed May 3 19:18:21 CEST 2017
I am a new user of Quantum-Espresso (QE) and I am trying to study the adsorption energy of metals Nanostructures in carbon surface. I want to use the Van der Waals (vdw) interactions play an important role and I want to use Tkatchenko-Scheffler dispersion corrections. But I'm implementing Pseudopotential with scalar relativistic and I have the following error:
! Error in routine setup (1):
!Tkatchenko-Scheffler not implemented with USPP/PAW
I would like to know what kind of Pseudopotential can use with these characteristics (scalar relativistic and vdw_corr='Tkatchenko-Scheffler').
Thanks in advance for any help.
Christian A. Celaya
More information about the users
mailing list