Thanks Stefano; But, what do you mean by "some"? I am interested specifically in Fe at high pressure, so, can QE do 3rd derivative for that?
Here http://www.quantum-espresso.org/wp-content/uploads/Doc/ph_user_guide.pdf it says "D3/d3.x: calculates anharmonic phonon lifetimes (third-order derivatives of the energy), using data produced by pw.x and ph.x (USPP and PAW not supported)." So, it looks like it is NCPP. 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]> On Wed, Apr 20, 2016 at 12:28 AM, stefano de gironcoli <[email protected]> wrote: > the phonon code evaluates second order derivatives (dynamical matrices). > this is available for NCPP, USPP and PAW > > the D3 code computes some of the third order derivatives. > it is working for NCPP only as far as I remember. > > forth order derivatives are not computed. > > stefano > > > On 20/04/2016 06:34, Sabry Gad Al Hak Moustafa wrote: > > 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 > [email protected]http://pwscf.org/mailman/listinfo/pw_forum > > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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