[xcrysden] Error: while executing exec sh optcoor

[markus.becker85 at outlook.de]

Dear Tone,

In between I tried the first command and get this data:

Markus at Notebook-17Zoll ~/xcrysden-1.6.2-bin-shared/scripts

$ ./pwo2xsf.sh -ic h2o_vacuum_direct.out

./pwo2xsf.sh: line 95: bc: command not found
 DIM-GROUP
 3   1
 PRIMVEC
  10.5835441718     0.0000000000     0.0000000000
   0.0000000000    10.5835441718     0.0000000000
   0.0000000000     0.0000000000    10.5835441718

 PRIMCOORD
 3 1
 O       6.2389992893     6.3765853635     6.0855378988       0.0028084200    -0.0147293400    -0.0000000700
 H       7.1174334555     5.9373682804     6.0855378988      -0.0139018600     0.0049228800     0.0000000300
 H       5.5881113227     5.6410290436     6.0855378988       0.0110934400     0.0098064600     0.0000000400

It seems, pwo2xsf.sh gets something Does this look okay? But then still the question, why the error appears.

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: Dienstag, 2. August 2022 09:25
An: xcrysden at democritos.it <xcrysden at democritos.it>
Betreff: Re: [xcrysden] Error: while executing exec sh optcoor

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
> _______________________________________________
> XCrySDen mailing list
> XCrySDen at democritos.it
> http://www.democritos.it/mailman/listinfo/xcrysden

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