[Pw_forum] allocate_radial_grid error: mesh>ndmx

[Amandeep Kaur]

Your mesh size should not exceed ndmx which is probably 3500. I am not sure
about the exact number. Check the file radial_grids.f90 in the Module
directory for the size of ndmx.

Aman

On Wed, Jul 27, 2011 at 9:57 AM, Ian Kirker <i.kirker at ucl.ac.uk> wrote:

> 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.
>
>
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-- 
Amandeep Kaur
Graduate Student
Department of Physics
University of California,Davis
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