Dear Prof Laurence,
I followed your advice and ran the simulations using PBEsol and then using SCAN
afterwards.
The calculation of the thermal transition energy using PBE and PBEsol give
close results (0.46 eV vs 0.38 eV respectively) but using SCAN I’m getting a
very small result (0.09 eV).
Keep in mind that with 12 total cores [1], you might see little to no
benefit from using mpi parallel with the computer (single node) that you
have.
You probably saw the siteconfig message:
Do you have MPI, ScaLAPACK, ELPA, or FFTW installed and intend to run
finegrained parallel?
This
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