hybrid functional use

structure determination,...

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hybrid functional use

Postby 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.

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

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