Author Topic: unable to convert a .cif file to .data file ?  (Read 565 times)

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Offline DR.HARSHA

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unable to convert a .cif file to .data file ?
« on: February 2, 2017, 16:46 »
I am trying to convert a .cif file to LAMMPS .data file. I seen that it is possible to convert in VNL but while exporting I am unable to see .data file in the options. If any one can convert the attached files plz share them to me or else help me on how to convert them in to .data file. I am attaching the screen shot and the .cif file.

Unable to attach a file because of space restriction
« Last Edit: February 2, 2017, 19:07 by DR.HARSHA »

Offline Petr Khomyakov

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Re: unable to convert a .cif file to .data file ?
« Reply #1 on: February 2, 2017, 17:30 »
There is no cif file attached to your post.

Offline DR.HARSHA

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Re: unable to convert a .cif file to .data file ?
« Reply #2 on: February 2, 2017, 19:09 »
I just attached the .cif file plz see it, at that time I was unable to do it.

Offline Anders Blom

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Re: unable to convert a .cif file to .data file ?
« Reply #3 on: February 3, 2017, 11:25 »
Which version of VNL are you using? Check the AddOn Manager, is the "LAMMPSPlugins" package installed?

Offline DR.HARSHA

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Re: unable to convert a .cif file to .data file ?
« Reply #4 on: February 3, 2017, 11:56 »
I have an academic version, but I don't know what is the problem while I was installing the plugin. IT is installed but it does not display on the software after installing. Can u convert the the file and send me the data once.

Offline Anders Blom

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Re: unable to convert a .cif file to .data file ?
« Reply #5 on: February 3, 2017, 13:44 »
By version I mean 2016.0 or 2016.3, or which?
I didn't understand what you mean, do you see the plugin in the AddOn Manager or not?

However, actually this structure cannot be exported to the LAMMPS format because the cell is not orthogonal. For now we only support export of orthogonal cells.