[Pw_forum] Pseudopotentials with negative "Max angular momentum component"?

J. J. Ramsey jjr19 at uakron.edu
Wed Jul 29 20:32:38 CEST 2009


I noticed that some of the pseudopotentials on the QE website (e.g. http://www.quantum-espresso.org/pseudo/1.3/UPF/H.pz-vbc.UPF, http://www.quantum-espresso.org/pseudo/1.3/UPF/H.tpss-mt.UPF) have "-1" as the value of the max. angular momentum component in the PP_HEADER section. It's unclear from the page on the UPF format (http://www.quantum-espresso.org/wiki/index.php/Unified_pseudopotential_format) what this is supposed to mean. What is that negative value supposed to indicate?

University of Akron
Civil Engineering Department



      


More information about the Pw_forum mailing list