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SCF calculation during DOS calculation
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Topic: SCF calculation during DOS calculation (Read 3900 times)
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Manish95
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SCF calculation during DOS calculation
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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?
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Ulrik G. Vej-Hansen
QuantumATK Staff
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Re: SCF calculation during DOS calculation
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Reply #1 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
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SCF calculation during DOS calculation