Hi; Was wondering if QE can compute 2nd, 3rd and 4th energy derivatives in the DFPT framework? If so, is available in PAW, or just PPs?
Thanks; Sabry ================================================== Sabry G. Moustafa, Ph.D. Department of Chemical and Biological Engineering 511 Furnas Hall University at Buffalo, The State University of New York Buffalo, NY 14260-4200 716-645-1186 (office) 716-239-8543 (cell) E-mail: [email protected] <[email protected]>
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
