[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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