Hi Vic > Thank you for your reply. I was already aware of the pseudo-H PPs that > are available on the QE website. These were all generated with pure a > pure-LDA (Perdew-Zunger)
Sorry, I've been mistaking the labels... But Yes, it may not be the cleanest thing in the world, but I did it that way... As long as you use the PP only to saturate the bottom layer of III-V (or whatever) slabs, you can take the pz and write "PBE" in it... (or force the functional by using input_dft="..."). The "PBE" version of the pz potential used to be in the library till not long ago... G. On Monday 04 June 2012 13:28:51 Vic Bermudez wrote: > Hello Giuseppe, > > Thank you for your reply. I was already aware of the pseudo-H PPs that > are available on the QE website. These were all generated with pure a > pure-LDA (Perdew-Zunger) functional, but you mention having used the PBE > versions of these PPs. Did you construct these yourself, or are they > available somewhere ? Or are you saying that it doesn't matter at all which > functional is used for the pseudo-H PPs ? > > Thank you, > Vic Bermudez > > Victor M. Bermudez > Code 6876 > U.S. Naval Research Laboratory > 4555 Overlook Ave., S.W. > Washington, DC 20375-5347 > > Phone: 202-767-6728 > FAX: 202-767-1165 > E-mail: victor.bermudez at nrl.navy.mil -- ******************************************************** - Article premier - Les hommes naissent et demeurent libres et ?gaux en droits. Les distinctions sociales ne peuvent ?tre fond?es que sur l'utilit? commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? l'oppression. ******************************************************** Giuseppe Mattioli CNR - ISTITUTO DI STRUTTURA DELLA MATERIA v. Salaria Km 29,300 - C.P. 10 I 00015 - Monterotondo Stazione (RM) Tel + 39 06 90672836 - Fax +39 06 90672316 E-mail: <giuseppe.mattioli at ism.cnr.it>
