Hi Lorenzo, Thanks for the tip. Unfortunately, in this case it doesn't seem to help. Best, Michal
On Mon, 3 Jun 2019 at 08:55, Lorenzo Paulatto <[email protected]> wrote: > > 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? > > Dear Michal, > from my limited experience, meta-GGA functionals are quite unstable, try > to increase the Fourier transform grid a lot, i.e. you take the default > values from the output of pw.x: > Dense grid: 32557 G-vectors FFT dimensions: ( 75, 75, 75) > ad set n1,n2 and n3 to something quiet a bit larger, ideally with small > prime factors (2, 3 or 5), in this case it could be 128 > > hth > > > > > 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 > > > > -- > Lorenzo Paulatto - Paris > _______________________________________________ > 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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