[Q-e-developers] Spin-polarized GGA exchange

[Wellendorff, Jess]

Dear developers,

Several new GGA exchange functionals have recently been added to the trunk (rPW86, C09x, optB88, optB86b, ...). However, several of these have not made it to the gcx_spin subroutine in Modules/funct.f90, and so do not work in the spin-polarized case. This issue also breaks several of the van der Waals functionals (rVV10, vdW-DF2, C09-vdW, optB88-vdW, etc.) in spin-polarized calculations. Will this change anytime soon ?

Sincerely,
Jess Wellendorff

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Dr. Jess Wellendorff
Postdoctoral Researcher
SUNCAT Center for Interface Science & Catalysis
SLAC National Accelerator Laboratory, U.S.A.
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