QuantumATK Forum

QuantumATK => Installation and License Questions => Topic started by: DR.HARSHA on February 2, 2017, 16:46

Title: unable to convert a .cif file to .data file ?
Post by: DR.HARSHA 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

Title: Re: unable to convert a .cif file to .data file ?
Post by: Petr Khomyakov on February 2, 2017, 17:30

There is no cif file attached to your post.

Title: Re: unable to convert a .cif file to .data file ?
Post by: DR.HARSHA on February 2, 2017, 19:09

I just attached the .cif file plz see it, at that time I was unable to do it.

Title: Re: unable to convert a .cif file to .data file ?
Post by: Anders Blom on February 3, 2017, 11:25

Which version of VNL are you using? Check the AddOn Manager, is the "LAMMPSPlugins" package installed?

Title: Re: unable to convert a .cif file to .data file ?
Post by: DR.HARSHA 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.

Title: Re: unable to convert a .cif file to .data file ?
Post by: Anders Blom 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.