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Quantum ESPRESSO: Difference between revisions
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The above example requests 32 processes, which is more than needed for the silicon tutorial case. Please be aware that suitable selection of a process count is complicated, but it is your responsibility to choose an efficient number. See also [[Advanced MPI scheduling]]. | The above example requests 32 processes, which is more than needed for the silicon tutorial case. Please be aware that suitable selection of a process count is complicated, but it is your responsibility to choose an efficient number. See also [[Advanced MPI scheduling]]. | ||
= Known problems = | = Known problems = <!--T:13--> | ||
== No pseudopotential files == | == No pseudopotential files == <!--T:14--> | ||
There is no system-wide repository of pseudopotentials for Quantum ESPRESSO on our clusters. You must find or create and store your own pseudopotential files. | There is no system-wide repository of pseudopotentials for Quantum ESPRESSO on our clusters. You must find or create and store your own pseudopotential files. | ||
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}} | }} | ||
== Parameter error in Grimme-D3 == | == Parameter error in Grimme-D3 == <!--T:15--> | ||
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Incorrect results may be obtained when running Grimme-D3 with the element barium (Ba). | Incorrect results may be obtained when running Grimme-D3 with the element barium (Ba). | ||
The error comes from an incorrect value for one of the coefficients for barium, | The error comes from an incorrect value for one of the coefficients for barium, | ||