[xcrysden] Unable to open PWscf input file Xcrysden 1.6.2

[Stephen Chan]

OK. I found the solution myself. The pw.x and probably the openmpi have to
be installed and functioning, before the data conversion could work.

On Tue, Aug 18, 2020 at 12:51 PM Stephen Chan <chan.modeller at gmail.com>
wrote:

> Hi,
>
> I managed to compile the new version. The graphic looks much nicer.
> However, it seems there're some problems in loading QE input file, that can
> be visualised in 1.5.60 before.
>
> The strcuture is monoclinic with ibrav 14, spacegroup=14, and
> uniqueB=True. Atomic positions are in crystal_sg setting. Apparently, the
> new version requires pw.x from quantum espresso to convert the data in xsf
> format. Even after I added the path of pw.x in PATH variable, there is an
> error from the pwi2xsf.sh that:
> PRIMCOORD
> 1
> (standard_in) 1: syntax error
>
> Could anyone give some help please?
>
> Many thanks
> Stephen
>
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