[Wien] bug for PW91-correlation in wien2k_19

[Gavin Abo]

Yes, those have already been fix in WIEN2k 19.1 release 25/6/2019.

However, you might be interested in the other bugs that should still 
exist in that release that I have listed at:

https://github.com/gsabo/WIEN2k-Patches/tree/master/19.1


On 8/29/2019 9:37 AM, Zhu, Jianxin wrote:
> Dear Peter,
>
> Do I understand correctly this bug fix has already been patched in the release 25/6/2019?
>
> Thanks,
>
> Jianxin
>
> #############################
> 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
> ##############################
>   
>
> 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
>      --------------------------------------------------------------------------