On 10/11/17 05:38, 方子明 wrote: > Does this > mean PAW can not be used as the pseudopotential to calculate IFC?
There is no reason for which a PAW pseudopotential cannot be used in a supercell. If your calculation does not converge, the reason is elsewhere. > If > not, how can I achieve the convergence? With the minimal amount of information you provide its impossible to say anything. kind regards -- Lorenzo Paulatto - Paris _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
