Dear Paolo, Thanks. The same calculation works perfectly fine with PBE, revPBE and PBEsol. Is SCAN less nasty than TPSS in your experience? Best, Michal
On Mon, 3 Jun 2019 at 08:05, Paolo Giannozzi <[email protected]> wrote: > 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
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