A better FFT-mesh is necessary for all GGAs (and even more for meta-GGAs)
AND highest precision calculations of lattice parameters (because the stupid
code
calculates the gradients/laplacian numerically (and not analytically from the
Fourier expansion).
For such high-precision results you have t
Dear Peter,
Thanks so much for solving this problem. Now I am wondering
how many calculations I will need to redo to make sure that everything is
well-converged. For this example of fcc Sc, I added the following lines
to Sc.in0:
NR2V FFTopt IFFT
45 45 45 5.000 1
Perhaps it would ha
Sorry, but I cannot reproduce your results.
With good parameters I get nice and smooth curves.
The lattice parameter (PBE) is near 8.73, which is smaller
than in your plots.
The RMT dependency is quite small, provided you use good parameters:
RKmax=10 (9 is probably almost ok)
NUMK: I used 11000
Dear Wien2k mailing list,
For many years, we have been using the wien2k code as a standard for
comparing our PAW calculations. Recently, we noticed some difficulties
particularly with GGA calculations. The attached example is for Sc in an
fcc structure using what we think are well converged
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