Very likely your error is caused by meta-GGA, not by pseudopotentials (try the same calculation without meta-GGA). TPSS is especially nasty.
Paolo Il sab 1 giu 2019 23:48 Michal Krompiec <[email protected]> ha scritto: > Hello, > I tried calculating a SiO2 slab with some adsorbate (optimized with PBE > using PAW) with TPSS, but I'm getting the following error: > task # 80 > from cdiaghg : error # 4 > eigenvectors failed to converge > I read in the FAQ that this could be caused by bad pseudopotentials. I > used norm-conserving pseudos from PseudoDojo, obtained for PBE. Is it why > my calculation failed? If so, how do I generate (or where do I find) > pseudos for TPSS? > > Thanks in advance, > > Michal Krompiec > > Merck KGaA and Univ. of Southampton > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
