QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: DR.HARSHA on January 24, 2017, 10:48

Title: how to convert a unit cell in LAMMPS ?
Post by: DR.HARSHA on January 24, 2017, 10:48

i have seen in some videos of VNL they are able to export it to LAMMPS (DATA format) just by exporting . But i am unable to export it in on my system. please let me know how to do it

Title: Re: how to convert a unit cell in LAMMPS ?
Post by: Julian Schneider on January 24, 2017, 11:51

If you have your configuration open in the Builder, in the menu, click "File" -> "Export Configuration". Then the export dialog pops up. Here, you need to select the LAMMPS format in the lower right-hand-corner. Then you select a suitable file name and click save. The your LAMMPS data file will be saved. Note that the produced data file is only compatible with the LAMMPS atom_style atomic. If you want to use a different atom style you may have to modify the data file, e.g. by adding charges.

If you want to import your LAMMPS simulation trajectory into VNL again, you should have a look at the tutorial http://docs.quantumwise.com/tutorials/lammps_trajectories/lammps_trajectories.html

Title: Re: how to convert a unit cell in LAMMPS ?
Post by: DR.HARSHA on January 27, 2017, 22:02

i did not get LAMMPS option in the export option. but i installed LAMMPS plug in

Title: Re: how to convert a unit cell in LAMMPS ?
Post by: Julian Schneider on January 28, 2017, 17:13

Quote from: DR.HARSHA on January 27, 2017, 22:02

i did not get LAMMPS option in the export option. but i installed LAMMPS plug in

You might have to scroll down a bit when choosing the file format to export. The LAMMPS option is normally a bit further down in the list of export options.