> Now I added J value too since U+J supports noncollinear calculation. But
> vc-relax calculation gives 'forces in the DFT+U+J scheme are not implemented'
> error. (Here I'm trying to apply self-consistent procedure for Hubbard and J
> parameters)
As you can see, it is not implemented
> How ca
Hi Iurii,
I used ultra soft pps from quantum espresso website. Scalar relativistic for
'vc-relax' - 'relax' and full relativistic 'scf' - 'nscf'.
Problem is solved by removing 'lforcet' tag from nscf input. However It is not
giving "eband, Ef (eV) = ** **" energy output anymore in nscf output f
A co-tutored Ph.D. position at Università di Udine (IT) and Université
Paris-Saclay (FR) on "First principle quantum transport for an atomistic
engineering of nanoscale devices and interfaces" is available. Details
in the attachment
Paolo
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatic
