QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: GJK on March 28, 2014, 19:37

Title: Thumb rule-reg
Post by: GJK on March 28, 2014, 19:37

Is there any thumb rule in ATK ,especially for graphene nanoribbon for fixing the number of k-points along x,y,z when reacting with  different molecules chosen from the database.

Regards
Janani.K

Title: Re: Thumb rule-reg
Post by: zh on March 29, 2014, 07:45

For such cases, please do the test calculations by oneself. They are not heavy calculations. 

Title: Re: Thumb rule-reg
Post by: Anders Blom on March 30, 2014, 22:34

If it's a ribbon you only need 1x1 in the X and Y directions (provided the ribbon is along Z). For Z you need to check the convergence, but for a device, just use 100 in the electrode, it's very fast, and then the device doesn't really use kC points.