[Wien] bug for PW91-correlation in wien2k_19

[Zhu, Jianxin]

Dear Peter, 

Do I understand correctly this bug fix has already been patched in the release 25/6/2019?

Thanks, 

Jianxin

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Jian-Xin Zhu, Ph.D
Theoretical Division, MS B262
Los Alamos National Laboratory
Los Alamos, New Mexico 87545
Phone: (505) 667 2363 (T-4);
(505) 667 6602 (CINT)
Fax: (505) 665 4063
Email: jxzhu.at.lanl.gov
URL: http://cint.lanl.gov
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On 6/24/19, 7:02 AM, "Wien on behalf of Peter Blaha" <wien-bounces at zeus.theochem.tuwien.ac.at on behalf of pblaha at theochem.tuwien.ac.at> wrote:

    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
    --------------------------------------------------------------------------
    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
    --------------------------------------------------------------------------