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The NVT/NPT are the same relaxation at each population. The difference is that The ensemble calculation is the same for both NVT and NPT, that is why it does not change.
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Hi, @mesonepigreco:
The second tutorial gives a manual submission in the front part. This allows user to calculate energies and forces from generated configurations.
However, it also gives a automatical submission and calculates by the function
ensemble.compute_ensemble
.I don't know if two ways are the same.
Moreover, there is a method
relax = sscha.Relax.SSCHA
to automatize all the procedures. User can perform NVT simulation withrelax.relax
and perform NPT simulation withrelax.vc_relax
.This Relax module seemly also call
compute_ensemble
to perform calculations. How does it control NVT or NPT ensembles?Beta Was this translation helpful? Give feedback.
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