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Hi there,
I want to train a potential function for a ternary A-B-C system, and here's what I'm thinking during the initial structure preparation phase:
Repeatedly use init_bulk to get A, A-B, A-C, B-C, A-B-C;
Repeatedly use init_bulk to get the above 6 structures containing vancancy.
Is my thinking correct?
Also, what can I do to use dpgen init to generate structures containing different concentrations of vacancy?
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Hi there,
I want to train a potential function for a ternary A-B-C system, and here's what I'm thinking during the initial structure preparation phase:
Is my thinking correct?
Also, what can I do to use dpgen init to generate structures containing different concentrations of vacancy?
Thank you.
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