LAD+U in Yambo

[hongtang2023]

Dear Yambo team,

I need to use PBE+U for my system to open the gap. However, when I use Yambo.5.1.1 py2 to convert to yambo file, I got error:

Code: Select all

...
 <---> DBs path set to : ../../YAMBO/
 <02s> detected QE data format : qexsd-hdf5
 <02s> == PWscf v.6.x generated data (QEXSD-HDF5 fmt) ==
 <02s> Header/K-points/Energies... done
 <07s> Cell data...
 <08s> [WARNING]Two or more crystal structures fit the given cell done
 <08s> Atomic data... done
 <09s> Symmetries...[SI no]...[I yes]...[-I no]...[TR yes]
[ERROR] LDA+U. Hubbard correction is not considered in yambo.

Is Yambo with no DFT+U function? or is there any way I can do it?

Appreciate!


Best,
Hong

[Davide Sangalli]

Dear Hong,
please read this topic:
viewtopic.php?p=13330#p13330

Best,
D.

[Daniele Varsano]

Dear Hong ,
in addition to the thread indicated by Davide, let me add that at the moment it is possible to perform BSE on top of LDA+U., but not a GW calculation. The possibility to perform a GW calculation on top is nearly completed and will be released very soon.

Best,
Daniele

[hongtang2023]

Dear Davide and Daniele,

Thank you so much!

Could you please let us know weather "non-symmorphic symmetry" is also ok in the newer vision Yambo code?

Best,
Hong

[Daniele Varsano]

Dear Hong Tang,

non-symmorphic symmetry should be avoided!

Best,

Daniele