Search found 3 matches

by wei
Thu Dec 17, 2020 5:08 am
Forum: Input file
Topic: DOS and PDOS question
Replies: 0
Views: 1070

DOS and PDOS question

Hi, All, I have a few questions regarding DOS and PDOS calculation. 1) Do I need to use "nband" for DOS and PDOS calculation? 2) how can i adjust my DOS plot to start from fermi level. (zero point on energy to estimate band gap). 3) How to set energy unit to be in eV, (is there any input parameter f...
by wei
Thu Apr 30, 2020 7:04 pm
Forum: Input file
Topic: Xred for 2d Material such as MoS2, Be2C
Replies: 3
Views: 541

Re: Xred for 2d Material such as MoS2, Be2C

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
by wei
Wed Mar 11, 2020 6:13 am
Forum: Input file
Topic: Xred for 2d Material such as MoS2, Be2C
Replies: 3
Views: 541

Xred for 2d Material such as MoS2, Be2C

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 atom...