Bureaucrats, cc_docs_admin, cc_staff
2,879
edits
Quantum ESPRESSO: Difference between revisions
Jump to navigation
Jump to search
Marked this version for translation
(replace inline link with footnote) |
(Marked this version for translation) |
||
| Line 33: | Line 33: | ||
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. | ||
| Line 50: | Line 50: | ||
}} | }} | ||
== Parameter error in Grimme-D3 == | == Parameter error in Grimme-D3 == <!--T:15--> | ||
<!--T:16--> | |||
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, | ||