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Dear Tone,</div>
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<br>
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In between I tried the first command and get this data:</div>
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Markus@Notebook-17Zoll ~/xcrysden-1.6.2-bin-shared/scripts</div>
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<br>
<div>$ ./pwo2xsf.sh -ic h2o_vacuum_direct.out</div>
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<div>./pwo2xsf.sh: line 95: bc: command not found</div>
<div> DIM-GROUP</div>
<div> 3 1</div>
<div> PRIMVEC</div>
<div> 10.5835441718 0.0000000000 0.0000000000</div>
<div> 0.0000000000 10.5835441718 0.0000000000</div>
<div> 0.0000000000 0.0000000000 10.5835441718</div>
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<div> PRIMCOORD</div>
<div> 3 1</div>
<div> O 6.2389992893 6.3765853635 6.0855378988 0.0028084200 -0.0147293400 -0.0000000700</div>
<div> H 7.1174334555 5.9373682804 6.0855378988 -0.0139018600 0.0049228800 0.0000000300</div>
<div> H 5.5881113227 5.6410290436 6.0855378988 0.0110934400 0.0098064600 0.0000000400</div>
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It seems, pwo2xsf.sh gets something Does this look okay? But then still the question, why the error appears.<br>
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Kind regards</div>
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Markus<br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>Von:</b> xcrysden-bounces@democritos.it <xcrysden-bounces@democritos.it> im Auftrag von Tone Kokalj <tone.kokalj@ijs.si><br>
<b>Gesendet:</b> Dienstag, 2. August 2022 09:25<br>
<b>An:</b> xcrysden@democritos.it <xcrysden@democritos.it><br>
<b>Betreff:</b> Re: [xcrysden] Error: while executing exec sh optcoor</font>
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<div class="PlainText">Dear Marcus,<br>
<br>
Your pw.x output works OK on my side, hence I suspect the problem may<br>
be the cygwin version of xcrysden (I do not have the access to any<br>
cygwin machine at the moment, hence I cannot test it). <br>
<br>
You may try to use the pwo2xsf.sh filter directly from the terminal to<br>
see what you get, i.e., try these:<br>
<br>
$XCRYSDEN_TOPDIR/scripts/pwo2xsf.sh -ic h2o_vacuum_direct.out<br>
$XCRYSDEN_TOPDIR/scripts/pwo2xsf.sh -oc h2o_vacuum_direct.out<br>
$XCRYSDEN_TOPDIR/scripts/pwo2xsf.sh -a h2o_vacuum_direct.out<br>
<br>
where $XCRYSDEN_TOPDIR is the location of your xcrysden installation.<br>
What do you get?<br>
<br>
As an alternative to Cygwin, you may consider to use WSL on Windows<br>
(default is Ubuntu and then you can use Ubuntu version of xcrysden).<br>
<br>
Best regards, <br>
Tone<br>
-- <br>
Jožef Stefan Institute, Ljubljana, Slovenia<br>
<br>
On Mon, 2022-08-01 at 17:38 +0000, markus.becker85@outlook.de wrote:<br>
> Dear Tone,<br>
> <br>
> Thanks for your reply. Attached you find the QE output-file. Maybe is<br>
> it due to the usage of the Environ addon? I use QE and Environ with<br>
> the Cygwin interface for Win10. It is based on the example01 from<br>
> Environ "h2o_vacuum" and I performed the calculation with my own<br>
> system settings. It seems that the run was successful.<br>
> <br>
> Kind regards<br>
> Markus<br>
> Von: xcrysden-bounces@democritos.it <xcrysden-bounces@democritos.it><br>
> im Auftrag von Tone Kokalj <tone.kokalj@ijs.si><br>
> Gesendet: Montag, 1. August 2022 13:16<br>
> An: xcrysden@democritos.it <xcrysden@democritos.it><br>
> Betreff: Re: [xcrysden] Error: while executing exec sh optcoor <br>
> Dear Markus,<br>
> <br>
> To provide any help or hints on your problem, you will need to<br>
> provide<br>
> more information: at least the pertinent pw.x output file and the<br>
> operating system you are using.<br>
> <br>
> Best regards, Tone<br>
> _______________________________________________<br>
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