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Quantum ESPRESSO: Difference between revisions
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re-order sections; add note about Grimme-D3 error
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(re-order sections; add note about Grimme-D3 error) |
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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]]. | ||
= Segfaults with OpenMPI 3.1.2 = <!--T:9--> | = Known problems = | ||
== No 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. | |||
== Segfaults with OpenMPI 3.1.2 == <!--T:9--> | |||
<!--T:10--> | <!--T:10--> | ||
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}} | }} | ||
= | == Parameter error in Grimme-D3 == | ||
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, | |||
specifically, the r2r4 parameter in the source code file <code>dft-d3/core.f90</code>. | |||
The correct value should be 10.15679528, not 0.15679528. | |||
The error has been | |||
[https://www.mail-archive.com/users@lists.quantum-espresso.org/msg42277.html confirmed by the QE developers] | |||
to exist in all versions from 6.2.1 to 7.1. | |||
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