[Wien] case.in1c missing for a centrosymmetric case doing U+SO

[Gavin Abo]

To add a little to what Prof. Marks has said:

The -NI tells the WIEN2k program to continue an scf calculation with 
existing broyd files.

Perhaps, you have read the following post about save_lapw removing the 
broyd files:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01814.html

 From that, you should see why there would be no need for the -NI flag 
in a run_* command just after a save_lapw.

Perhaps, you have read how -NI is useful if a run_* stops as it is still 
converging but has hit the default 40 cycle limit or a cluster 
performing the calculation has a scheduled power outage coming up where 
the calculation won't finish in time and you need to safely stop it 
using a .stop file so that it can be continued later with the -NI:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13945.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12648.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18171.html

Perhaps you have already read the WIEN2k usersguide [1] and posts about 
the importance of save_lapw between run_* commands such as between 
calculations without SO and with SO:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10350.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05130.html
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2009-April/012432.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02610.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12643.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12781.html

Posts that you might find to have very helpful information for SO and orb:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02807.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06449.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17735.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06561.html

If you have not read those and other related posts in the mailing list 
archive [2], a suggestion would be to read them.

[1] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf
[2] http://susi.theochem.tuwien.ac.at/reg_user/mailing_list/

On 4/26/2020 5:38 AM, Laurence Marks wrote:
> Definitely not. The -NI tells the mixer it can continue the same 
> problem. However, when you add -orb, -so you have changed your problem.
>
> This is different from running init_lapw again, which you don't want 
> to do -- you are using the converged density from one phase as input 
> to the next.
>
> _____
> 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 Sun, Apr 26, 2020, 05:07 Luc Fruchter <luc.fruchter at u-psud.fr 
> <mailto:luc.fruchter at u-psud.fr>> wrote:
>
>     ># remember: the recommendation is to do this in steps in order to get
>     ># more likely the groundstate for correlated compounds and usually you
>     ># also want to see anyway what is the effect of SO and of U as compared
>     ># to a plain PBE calculation
>     >runsp_lapw (-p)
>     >save_lapw PBE_no_so
>     >runsp_lapw -so (-p)
>     >save_lapw PBE_so
>     >runsp_lapw -orb -so (-p)
>     >save_lapw PBE_U_so
>
>
>
>     If one should process ORB and SO by steps to help converge to the
>     groundstate, then shouldn't one run the successive runsp_lapw with
>     -NI option, in order to initialize with the previous output ?
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20200426/ac4df9d1/attachment.html>