[Wien] relaxation and optimisation using r2SCAN

[Peter Blaha]

No, relaxation is not possible as forces with mGGA are not implemented.

You only need   init_mgga once (or most likely twice) in a directory. It 
does not do anything with the struct files.


Am 02.06.2023 um 15:16 schrieb Hamza Bouafia:
> Dear WIEN2k users,
> using r2SCAN (mgga)
> - relaxation can be done with mGGA with WIEN2k*?
> - For optimization, we perform init_mgga at the beginning or we have to 
> change the script to launch it at each case.struct
> thank you in advance
> H Bouafia
> 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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