[Wien] Berrypi_GGA+U+SO

[Rubel, Oleg]

I can confirm that the latest version (WIEN2k + berrypi from GitHub) was recently tested for GGA+U+SOC and it works.

Oleg

________________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Gavin Abo <gsabo at crimson.ua.edu>
Sent: Monday, September 14, 2020 21:48
To: wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Berrypi_GGA+U+SO

The issue in your calculation case as given by the "(x) w2waddsp: neither mmn nor amn files present" message is probably due to the known WIEN2k 14.2 bug reported in the post:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15074.html

The WIEN2k version 19.2 has fixed code as Prof. Marks has stated, which is also shown on the WIEN2k updates page [http://susi.theochem.tuwien.ac.at/reg_user/updates/].  That is one of the bugs that WIEN2k 19.2 has fixed code for.

On 9/14/2020 7:01 PM, Laurence Marks wrote:
The most obvious statement: there have been numerous bug fixes since 14.2 which is ~ 5 years old and obsolete. Please update to 19.2. It is unlikely that anyone has a 14.2 version running and will be prepared to fix obsolete code.

_____
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu<http://www.numis.northwestern.edu>

On Mon, Sep 14, 2020, 19:50 tarek <hammad_tarek at hotmail.com<mailto:hammad_tarek at hotmail.com>> wrote:
Dear wien2k team/users

I managed to run Berrypi for GGA+U+SO case under OS ubuntu 14.4 and
wien2k_14.2.

I constructed 4X4x2 supercell of 48 atoms. However, I ran GGA+U+SO
successfully.

Therefore I applied Berrypi command as below:

 >berrypi -o -j -k3:2:2 -p      it failed .......... then

 >berrypi -o -j -k2:2:2 -p      it failed .......... then even with

 >berrypi -o -j -k1:1:1          No way,the calculations again crushed.

I attached the file containing my last results herein.

I hope if you can help me.

Thanks a lot for your help.

Yours sincerely

Tarek Hammad.