hybrid functional use

Total energy, geometry optimization, DFT+U, spin....

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Rita Maji
Posts: 5
Joined: Thu Mar 30, 2017 2:09 pm

hybrid functional use

Post by Rita Maji » Mon Jul 02, 2018 2:35 pm

Hi all,
I need a help for hybrid functional calculation (HSE06). I have tried the test file (t41.in) but after few steps it is showing following error :

--- !ERROR
src_file: sigma.F90
src_line: 310
mpi_rank: 0
message: |
Hybrid functional calculations require the compilation with LIBXC library
...
but it seems to me LIBXC has been used during compilation. So any kind of help and suggestions will be helpful.

Thanks,
Rita

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