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yambo-code / yambo

This is the official GPL repository of the yambo code
http://www.yambo-code.eu/
GNU General Public License v2.0
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PBE Vxc in spin dependent system #13

Open daniele-varsano opened 5 years ago

daniele-varsano commented 5 years ago

A user reports a degeneracy break in the calculation of when using PBE. He is using 4.2.4 In the post, there is a pw input file to reproduce the problem.

sangallidavide commented 5 years ago

Here I suspect the problem maybe in the subroutine XC_eval_gga_potential, since the subroutine does the FFT up to wf_ng, while I think it should be done up to ng_closed ..