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mikibonacci / aiidalab-qe-vibroscopy

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reducing mesh for pdos and thermo for cheaper simulations #67

Closed mikibonacci closed 2 months ago

mikibonacci commented 3 months ago

Hi @AndresOrtegaGuerrero , I was thinking to reduce the mesh sampling in the PhonopyCalculations for pdos and thermo, as I tried in my laptop and was not possible to run these steps. I am thinking that maybe we can reduce it and/or put some input parameter in the settings. In the end, Probably the sampling is already a lot, and we can safely reduce it.

I will do some more test on this, but great if you already have some experience in this.

mikibonacci commented 3 months ago

now we have these settings:

MESH=1000
TPROP=.True.
WRITE_MESH=.False.
HDF5=.True.
AndresOrtegaGuerrero commented 3 months ago

so usually i am running phonopy in the cluster as well, not locally , I dont know what could be an adequate value , but i guess we can do some tests and reduce it ?