QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: danial on May 17, 2016, 22:41

Title: different passivation sp2,sp3, (H2,O2) in ATK 2015
Post by: danial on May 17, 2016, 22:41

Hi Dear ATK Developer,

in the following paper, investigate the spin properties of ZSiNRs in different passivation.

http://pubs.rsc.org/en/content/articlelanding/2013/ra/c3ra42720j#!divAbstract

1- SiH
2-SiH2
3-SiH2H
  i got the exact result  in SiH  forms using ATK2015, but i have problem with creating SiH2 and the calculation of FM,AFM and NM band structure.
also i tried to geometry optimization but still I cant achieve proper calculation.]

could you please help me?

Thanks in advance
yours
Danial

Title: Re: different passivation sp2,sp3, (H2,O2) in ATK 2015
Post by: Jess Wellendorff on May 18, 2016, 09:29

Dear Daniel.

First of all, it is easier to help you if you attach the python script you use for the calculations that you already got working. Makes it easier for us to understand what you are doing...
Secondly, while waiting for the script, I have a few thoughts on your project:
- Try using the Custom Passivator (Builder->Coordinate Tools"). I think the "4 (SP3)" hybridization for passivating the carbon structure may be useful.
- Do you do spin polarized calculations to the FM and AFM band structures? (I guess NM means non-magnetic, i.e. no spin polarization). Do you initialize the AFM calculation correctly using the InitialState script block?