QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Dhirendra on August 18, 2015, 19:17

Title: Noisy DOS
Post by: Dhirendra on August 18, 2015, 19:17

I am getting a very noisy DOS on a supercell with >56 atoms (Si and Ni). Any suggestions on how to obtain neat DOS plots?

Title: Re: Noisy DOS
Post by: Jess Wellendorff on August 19, 2015, 08:32

In general I would recommend to use a fine k-point sampling and the default Tetrahedron method for DOS calculations for bulk configurations. If you double the k-point sampling and the DOS spectrum does not change, perhaps the noise is not really noise after all.

Title: Re: Noisy DOS
Post by: Dhirendra on August 22, 2015, 02:12

Thanks, may be an nscf calculations with dense grid will help.