[Pw_forum] allocate_radial_grid error: mesh>ndmx

[Ian Kirker]

I've been having a first try at using PWscf, after using CASTEP and
various molecular atom-centered codes, and I've managed to perform some
basic calculations with the supplied pseudopotentials. However, when
attempting to perform a test single-point calculation on Pu(OH)_4 with a
plutonium pseudopotential converted over from CASTEP's OTF generator
using the usp2upf tool from the ONETEP site, I get the following error:

     from allocate_radial_grid : error #         1
     mesh>ndmx

Looking at the source suggests that this might be something to do with
some size restriction on the logarithmic radial grids, but I'm really
not sure at all. Switching the plutonium for palladium (for no other
reason than that it seemed like it would fit and was in the PSP library)
produced a working calculation, so it seems like the problem might be
either with the pseudopotential conversion or with some quality of the
pseudopotential being too large/dense/etc for PWscf.

Does anyone have any suggestions for things I could try, either with
PWscf or to check in the pseudopotential to see what's not working or
make this work? 

(Alternatively/additionally, a source for a good plutonium PBE
pseudopotential that does work would be good too - I've had a try at
both generating my own and using atomic with parameters taken from the
CASTEP OTF one but have had various problems with that.)

Many thanks,
-Ian Kirker.