pseudopotentials online
Posted: Fri Apr 03, 2009 10:11 pm
Some pseudopotentials are available online for use with Qbox at http://fpmd.ucdavis.edu/potentials
WARNING: most of these potentials were not tested. You should carefully test them and reproduce known results before using them in research projects.
Note that Qbox can define species by directly including the URL in the "species" command. For example, you may use the following command in a Qbox script:
species lithium http://fpmd.ucdavis.edu/potentials/Li/L ... BE-1.0.xml
This (obviously) works only if the computer on which you run Qbox has internet access (not always the case on large supercomputers for compute nodes).
WARNING: most of these potentials were not tested. You should carefully test them and reproduce known results before using them in research projects.
Note that Qbox can define species by directly including the URL in the "species" command. For example, you may use the following command in a Qbox script:
species lithium http://fpmd.ucdavis.edu/potentials/Li/L ... BE-1.0.xml
This (obviously) works only if the computer on which you run Qbox has internet access (not always the case on large supercomputers for compute nodes).