[Wien] Fwd: YS-PBE0 with -so

[Gavin Abo]

WIEN2k 19.1 has the fixes for the first two bugs [1,2].  It should not 
have the fix for the third bug [3].

If you would like to use my hfpara_lapw.patch for resolving the third 
bug [3], make sure you are using the current package dated 25/6/2019 
from the download area of the WIEN2k website (as there was an older 19.1 
version when it was first released) then apply the patch:

username at computername:~$ cd $WIENROOT
username at computername:~/WIEN2k$ cat WIEN2k_VERSION
WIEN2k_19.1 (Release 25/6/2019)
username at computername:~/WIEN2k$ wget 
https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/19.1/hfpara_lapw.patch
...
username at computername:~/WIEN2k$ patch -b hfpara_lapw hfpara_lapw.patch
patching file hfpara_lapw

On 8/11/2019 2:00 AM, Dr. K. C. Bhamu wrote:
> Dear Tran,
> I have loaded the Wien2k_19.1 version and I see all the bugs have been 
> fixed.
> Will update here if I still encounter any issue.
>
> Bhamu
>
> On Sun, Aug 11, 2019 at 12:40 AM <tran at theochem.tuwien.ac.at 
> <mailto:tran at theochem.tuwien.ac.at>> wrote:
>
>     Hi,
>
>     When the HF/hybrid calculation starts, a vector file (if present)
>     generated from a previous calculation will be used. If it was
>     generated with another k-mesh, then the HF/hybrid calculation will
>     crash. In such a case, the solution is to delete this vector file with
>     clean_lapw before run_lapw -hf ...
>
>     Besides, you used 3x3x2 for both the normal k-mesh and the
>     reduced one. This is useless (see UG).
>
>     Recently, several bugs related to HF+SO with redklist/newklist
>     were fixed:
>      [1]
>     https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18301.html
>      [2]
>     https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18306.html
>      [3]
>     https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18833.html
>
>     FT
>
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