[xcrysden] Error: while executing exec sh optcoor

[Tone Kokalj]

Dear Marcus,

Your pw.x output works OK on my side, hence I suspect the problem may
be the cygwin version of xcrysden (I do not have the access to any
cygwin machine at the moment, hence I cannot test it). 

You may try to use the pwo2xsf.sh filter directly from the terminal to
see what you get, i.e., try these:

$XCRYSDEN_TOPDIR/scripts/pwo2xsf.sh -ic h2o_vacuum_direct.out
$XCRYSDEN_TOPDIR/scripts/pwo2xsf.sh -oc h2o_vacuum_direct.out
$XCRYSDEN_TOPDIR/scripts/pwo2xsf.sh -a h2o_vacuum_direct.out

where $XCRYSDEN_TOPDIR is the location of your xcrysden installation.
What do you get?

As an alternative to Cygwin, you may consider to use WSL on Windows
(default is Ubuntu and then you can use Ubuntu version of xcrysden).

Best regards, 
Tone
-- 
Jožef Stefan Institute, Ljubljana, Slovenia

On Mon, 2022-08-01 at 17:38 +0000, markus.becker85 at outlook.de wrote:
> Dear Tone,
> 
> Thanks for your reply. Attached you find the QE output-file. Maybe is
> it due to the usage of the Environ addon? I use QE and Environ with
> the Cygwin interface for Win10. It is based on the example01 from
> Environ "h2o_vacuum" and I performed the calculation with my own
> system settings. It seems that the run was successful.
> 
> Kind regards
> Markus
> Von: xcrysden-bounces at democritos.it <xcrysden-bounces at democritos.it>
> im Auftrag von Tone Kokalj <tone.kokalj at ijs.si>
> Gesendet: Montag, 1. August 2022 13:16
> An: xcrysden at democritos.it <xcrysden at democritos.it>
> Betreff: Re: [xcrysden] Error: while executing exec sh optcoor 
> Dear Markus,
> 
> To provide any help or hints on your problem, you will need to
> provide
> more information: at least the pertinent pw.x output file and the
> operating system you are using.
> 
> Best regards, Tone
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