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
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Lorenzo Paulatto - Paris
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