On Fri, 23 Nov 2007, Miriam Marques wrote: MM> Dear ESPRESSO users, MM>
dear miriam, MM> Does anybody have a norm-conserving Na PP MM> (PBE or PW91 exchange correlation MM> functional) and including s and p semicore states in valence? there is a cpmd format TM sodium semicore psp with PBE in the (extended) psp library maintained by mauro boero. you can find the whole library at http://www.pci.unizh.ch/gruppe.hutter/e/information.html and try to convert the pseuodpotential to UPF. since the conversion is always a bit risky and the CPMD pseudopotentials notoriously inconsistent, it may be safer to re-create the pseudopotential from the parameters using the atomic code in QE. here are the parameters. 2s rc=1.000 eref=-2.36868 2p rc=1.000 eref=-1.33583 using the s-channel as local potential and a (minimum) plane wave cutoff of 80ry. those parameters should be pretty transferable to other GGA functionals... cheers, axel. MM> MM> Thank you very much, MM> MM> Miriam. MM> MM> MM> Dr. Miriam Marques MM> Centre for Science at Extreme Conditions. MM> The University of Edinburgh. MM> e-mail: mmarques at staffmail.ed.ac.uk MM> MM> MM> -- ======================================================================= Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu http://www.cmm.upenn.edu Center for Molecular Modeling -- University of Pennsylvania Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323 tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425 ======================================================================= If you make something idiot-proof, the universe creates a better idiot.
