[QE-users] norm-conserving pseudopotentials for TPSS?

[Lorenzo Paulatto]

> 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