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QuantumATK => General Questions and Answers => Topic started by: Manish95 on January 30, 2019, 07:21

Title: SCF calculation during DOS calculation
Post by: Manish95 on January 30, 2019, 07:21

I have optimized the geometry of a 5x5 MoS2 monolayer supercell with a Sulfur vacancy. Now I need to find out its DOS, do I need to perform the SCF iteration again?

Title: Re: SCF calculation during DOS calculation
Post by: Ulrik G. Vej-Hansen on January 30, 2019, 09:58

No, you may use what is called "Analysis from file" as described here: https://docs.quantumwise.com/tutorials/compute_from_converged_simulations/compute_from_converged_simulations.html