[Wien] Fwd: YS-PBE0 with -so

[Dr. K. C. Bhamu]

Thanks Gavin for the update.
Yes the new version is WIEN2k_19.1 (Release 25/6/2019).
I have applied your patch. Will update the status of the calculations here.

Regards
Bhamu


On Sun, Aug 11, 2019 at 5:45 PM Gavin Abo <gsabo at crimson.ua.edu> wrote:

> 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> 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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