> it means that what is specified as "input_dft" is used, what is > written in the pseudopotential files is discarded.
> P. Thanks again for the answers related to the choice of van der waals density functionals by means of the input_dft variable for pw.x To be precise, I guess that what is written in the pseudopotential file is discarded only as long as the form of the exchange-correlation functional is concerned. I mean, what is actually written in the pseudopotential file for a specific atomic element is of course used to build the ionic interactions (including core electrons). For example, I tested two different available pseudopotential files for carbon, namely C.pbe-mt_fhi.UPF and C.pz-vbc.UPF (both norm-conserving but built with different xc models, I guess...) and the rest of the input file being identical, including input_dft="vdw-df", and the resulting output are of course different meaning that something read from the UPF files makes the difference. So, input_dft="vdw-df" overrides the specification of the xc functional by imposing "sla+pw+rpb+vdw1" in both cases but at some point the two different files will show up differences due to the fact that they were built using different xc schemes; am I right? If so, sorry for the somehow silly question and thanks again. Cristian -- Cristian Degli Esposti Boschi CNR-IMM, Sezione di Bologna, via Gobetti, 101, 40129, Bologna, Italia tel. ++39 051 6399152, fax ++39 051 6399216 email: degliesposti -AT- bo.imm.cnr.it web: www.bo.imm.cnr.it/site/staff/personal_pages/degliesposti/