[Pw_forum] estimating memory usage for vc-relax calculations
karamadr at gmail.com
Wed Jul 19 19:40:31 CEST 2017
I would like to perform tons of vc-relax calculations on a variety of
compounds. I would like to have a reliable estimate of the memory usage
before performing the calculations. I have already performed some vc-relax
calculations, and I am wondering if there is any way to use these actual
memory usage and find a functional form to estimate the memory usage for an
unknown structure. For example, finding a functional form that depends on
the number of atoms in the super cell.
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