Building Large Supercell

[tgor]

Hello,

I'm a new user of VESTA.  I'm interested in using the program to build a large supercell from the unit cell of a crystal (eg TiO2) and then export the cartesian coordinates of each atom.  Is this possible using VESTA? I've determined how to build a "crystal" by indicating the lattice planes, but this just makes a geometrical model, not a supercell.  

Thank you for your help.

[Koichi Momma]

Hi,

To create a supercell, use "Additional Lattice Settings" dialog from
Edit -> Data -> Unit Cell, and "Option..." button in the dialog box.
Define a supercell by 3 x 3 matrix, press OK and choose "yes" when you
asked additional questions.
Then, export the structure by some file format with Cartesian coordinate
system, such as *.xyz, *.config, *.vasp etc.

Best regards,
Koichi


tgor wrote,On (8/7/12 12:25 AM):

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Koichi Momma
National Museum of Nature and Science
4-1-1, Amakubo, Tsukuba, Ibaraki 305-0005, Japan
TEL: +81-(0)29-853-8163
FAX: +81-(0)29-853-8998
k-m...@kahaku.go.jp
vest...@gmail.com

[tgor]

Great!  Thank you so much!  It works like a charm!

[magi...@gmail.com]

Hi,

I'm running VESTA on Mac, and I consistently get a segmentation fault after hitting "apply" when creating a supercell. I only seem to have this problem on one machine, but updates and reinstalls don't seem to have helped. Is there a library I should look at replacing?

Many thanks,

Adam

[Anthony Ruth]

Hello, When I try to set a non-integer value in the matrix in order to control edge termination, it results in many duplicate atoms. Is there a way to prevent this?