Re: [Opium-talk] Bug in opium_pclinux_static37 writing recpots

[Eric J. W. <ej...@wm...>]

Hi Rob,

Thanks for pointing this out.  This is something that seems to keep 
slipping out of the code.  I will release a bugfix 3.8 version as soon 
as I can.

Regards,

Eric




On 03/17/2014 01:53 PM, Robert Bell wrote:
> Hi,
>
> I think there may be a small bug when writing norm conserving.recpot files
> to be read in CASTEP or ONETEP, where the recpot version number is omitted.
>
> The first line after the comments section should just contain the two
> numbers "3 5" indicating that the recpot is version 3.5, but these are not
> present making CASTEP/ONETEP fail when reading these pseudopotentials. I
> have found some (albeit ancient) documentation that gives some details:
> http://www.cse.scitech.ac.uk/cmg/NETWORKS/UKCP/guide1.1add1.pdf
>
> A fix should be easy as the version number just needs printing. Manually
> adding this line makes the pseudopotential work without a problem.
>
> Best,
> Rob
>
>
>