[Wien] bug for PW91-correlation in wien2k_19

Peter Blaha pblaha at theochem.tuwien.ac.at
Mon Jun 24 15:01:39 CEST 2019


Dear wien2k users,

In the OMP version of lapw0 (with more than one thread in parallel) the 
correlation energy and potential of the PW91 GGA-functional is wrong.

There are no problems with the standard functionals  (LDA, PBE, PBESOL, 
WC, mBJ) and even for PW91 the problem appears only for OMP_NUM_THREADS > 1.

The 2 attached subroutines fix the problem.

Regards
-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
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