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9:38 PM
1
Q: What should be the criteria of convergence over ENCUT?

蕭力諶For example, should a computation be considered to converge when the differences in energy per atom are smaller than a certain value?

 
10:30 PM
0
Q: What are the general principles of setting parellelization options in VASP?

蕭力諶I am doing the computation of a perovskite system of 20 atoms in a supercell. I know that options like NPAR and KPAR, and the numbers of cores used for computations can greatly affect the efficiency, but are there some general principles for the optimal setting? (e.g. for what kinds of systems, h...

 

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