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Problem with md2axsf
Date: 2020/10/01 17:55
Name: Mauro Sgroi   <maurofrancesco.sgroi@gmail.com>

Dear Developers,
I'd like to report a problem with md2axsf (ver=3.9.2).

The xcrysden file generated by the program is not readable by Xcrysden nor by other codes and seems to contain wrong data.

I cannot attach the files because they are very long.

The cell parameters in the xsf files are wrong and I'm not sure that the md file is also correct since it contains many other columns in addition to the xyz coordinates of atoms.

Is this a known issue?

Should I upload the files somewhere for reference?


Thanks a lot in advance for the help.


Best regards,
Mauro Sgroi.
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Re: Problem with md2axsf ( No.1 )
Date: 2020/10/01 19:25
Name: Naoya Yamaguchi

Dear Mauro,

I tried md2axsf for an XSF file, and it was displayed normally by XCrySDen 1.5.60.
You may upload the MD file by preparing storages on some cloud services such as Google Drive, Dropbox and Github.

Regards,
Naoya Yamaguchi
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Re: Problem with md2axsf ( No.2 )
Date: 2020/10/01 19:58
Name: Mauro Sgroi  <maurofrancesco.sgroi@gmail.com>

Dear Naoya Yamaguch,

Here they are:

https://drive.google.com/file/d/1LXcW6jCObf0rXy6MNQLnLV6VAIFdA9sH/view?usp=sharing,

https://drive.google.com/file/d/1lgIjeMb4g6EF-wLVejwpDeHIXw6jxR1b/view?usp=sharing

Thanks a lot and best regards,
Mauro.
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Re: Problem with md2axsf ( No.3 )
Date: 2020/10/01 21:26
Name: Mauro Sgroi  <maurofrancesco.sgroi@gmail.com>

Here is also the input file used to generate the dynamics.


https://drive.google.com/file/d/1bF-PVpiHCE9v6zzGsVOzFVuJpdL7RiSH/view?usp=sharing


Best regards,
Mauro Sgroi.
メンテ
Re: Problem with md2axsf ( No.4 )
Date: 2020/10/02 02:20
Name: Naoya Yamaguchi

Dear Mauro,

Please try to use the following modified md2axsf.c.
https://gist.github.com/Ncmexp2717/50f11e4ef8c2e18617f2082ad11bfa76

Regards,
Naoya Yamaguchi
メンテ
Re: Problem with md2axsf ( No.5 )
Date: 2020/10/03 02:23
Name: Mauro Sgroi  <maurofrancesco.sgroi@gmail.com>

Dear Naoya Yamaguchi,
thanks a lot.
It works now!
Best regards,
Mauro Sgroi.
メンテ

Page: [1]

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