Xred for 2d Material such as MoS2, Be2C

[wei]

Hi,

I am a new user of Abinit and new to DFT calculation too. I am trying to study some 2d Materials such as monolayer of MoS2, Be2C. I am not sure how to set Xred for MoS2 and Be2C. I checked some database such as MP, but they don't have monolayer of MoS2 and Be2C, and I am not sure how to get atomic coordinate to set XRED. Does anyone know how to do it?

Thanks a lot for your help!

Wei

[ebousquet]

Dear Wei,
I guess you just have to put the c-cell parameter very long and set your atomic position in Cartesian (xcart or xang) coordinates to have the proper length along z (if you put the vacuum along the z direction). Xred can be used but you have to scale accordingly the z coordinates with the long c-axis.
Best wishes,
Eric

[wei]

Hi, Eric,

Thanks a lot for your help!

Do you know if JMOL software is able to build 2d Materials monolayer so that I can get xcart from the software?

Thanks,
Wei

[ebousquet]

I don't know if Jmol can do it but you can use the new software qAgate which is interfaced with Abinit and can do the job.
To install it, you can do:

Code: Select all

sudo add-apt-repository ppa:piti-diablotin/abiout
sudo apt-get update
sudo apt install -y qagate

Best wishes,
Eric