QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: wot19920302 on January 5, 2017, 13:21

Title: kpoints for Dos calculation
Post by: wot19920302 on January 5, 2017, 13:21

Dear Quantumstaffs:
           I want to calculate  DOS of nanotube unitcell. Because of 1D system, the K-pionts for electronic structures calculation  is 1*1*21 ,if I want to cauculate DOS(It seems that kpoints used for DOS should be larger than  electronic structures calculation ),  what kpionts should be?
           Best

Title: Re: kpoints for Dos calculation
Post by: Anders Blom on January 5, 2017, 23:59

1x1x23 :)
No, you simply need to increase it until you don't see any change, same as how you found out 21 was sufficient for the electron density to converge.