Search found 3 matches
- Thu Dec 17, 2020 5:08 am
- Forum: Ground state
- Topic: DOS and PDOS question
- Replies: 0
- Views: 8785
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...
- Thu Apr 30, 2020 7:04 pm
- Forum: Ground state
- Topic: Xred for 2d Material such as MoS2, Be2C
- Replies: 3
- Views: 3096
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
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
- Wed Mar 11, 2020 6:13 am
- Forum: Ground state
- Topic: Xred for 2d Material such as MoS2, Be2C
- Replies: 3
- Views: 3096
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...