QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Nayab Shiraz on September 18, 2020, 00:42

Title: DOS vs projected DOS
Post by: Nayab Shiraz on September 18, 2020, 00:42
What is the difference between calculating DOS object vs projected DOS. I know projected DOS can give projections on orbitals, spin etc but the total DOS should be the same in both the cases. right? In my case, I get different value of DOS at fermi level if I read from DOS graph or from projected DOS.
Title: Re: DOS vs projected DOS
Post by: Anders Blom on October 2, 2020, 20:53
Hard to tell why numbers are different in the two cases without seeing the exact input script. Could be a difference of the energy sampling, like if you are hitting the Fermi level exactly or it's interpolated, same with the Tetrahedron vs Gaussian method, which also depends on k-point sampling. So, please show input and output, else the best anyone can do is guess, and that doesn't typically help resolve an issue like this.