.xtl to .cfg

Anuj Pokle

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Sep 22, 2016, 11:31:54 AM9/22/16

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Hi

Am new to using QSTEM. Have a problem converting .xtl to .cfg. The matlab program shows an error when I try to convert the file!

Cheers

Anuj

Christoph Koch

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Sep 23, 2016, 11:37:35 AM9/23/16

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Hi Anuj,

Did you try and see if the .cfg file has been saved anyway?

Best regards

Christoph.

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Anuj Pokle

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Sep 23, 2016, 1:22:29 PM9/23/16

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Hi Christoph

No it does not. I mean I know how to convert the files manually to .cfg but it just makes life easier with matlab tool...

Cheers

Anuj

Christoph Koch

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Sep 27, 2016, 10:30:31 AM9/27/16

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Hi Anuj,

Since you seem to use Matlab. I am attaching the Matlab source file – a newer version of it. Does this solve your problem?

I am currently trying to verify qstem and make sure there are no more bugs. There should be a newer version out very soon.

Best regards,

convert2cfg.m

Christoph Koch

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Sep 29, 2016, 1:51:55 AM9/29/16

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Hi Anuj,

I have now uploaded a new version of qstem (64-bit): https://cloud.physik.hu-berlin.de/index.php/s/IxJtBH8r5TQsnPR

This should solve the problem. If the problem persists, please let me know.

Best regards

Christoph.

Von: qs...@googlegroups.com [mailto:qs...@googlegroups.com] Im Auftrag von Anuj Pokle

Gesendet: Freitag, 23. September 2016 19:22
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Anuj Pokle

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Oct 11, 2016, 7:08:48 AM10/11/16

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Dear Christoph

Thanks for the new version. I still have problem with converting the file though. The converter still shows error no matter if I use the .xyz or .xtl format...

Cheers

Anuj

Christoph Koch

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Oct 14, 2016, 5:38:45 AM10/14/16

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Hi Anuj,

I have now looked into your file and noticed that the .xtl file does not contain any fractional coordinates and the unit cell vectors are all set to 1 – against the .xtl convention. It is impossible to construct a correct unit cell from this.

I have thus looked into the .xyz file. This file contains a lot of spaces before the chemical elements. I have now adapted convert2cfg to deal with this problem, and the conversion works. I will send the converted file in a separate email.

With best regards,

Christoph.

Von: qs...@googlegroups.com [mailto:qs...@googlegroups.com] Im Auftrag von Anuj Pokle

Gesendet: Freitag, 23. September 2016 19:22
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Anuj Pokle

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Oct 14, 2016, 11:24:11 AM10/14/16

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Dear Christoph

Thanks a million for the help. It was a bit painful to convert the files manually in excel. Am not sure why the .xtl file did not contain the fraction coordinates. I normally use VESTA to convert .xyz to .xtl. Is it necessary to transform the structure from molecule to crystal than!. I usually do that using crystal maker.

Kind Regards

Anuj

Anuj Pokle

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Nov 3, 2016, 5:11:02 AM11/3/16

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Dear Christoph

The new version works, the problem was how the files were converted from .xyz to .xtl. Could you recommend any appropriate software for it!