[Wien] SCF is not converging for DFT+U calculations

[Gavin Abo]

It depends on what you need or want to do.

Refer to section "5.1.4 Job control for iteration (run_lapw or 
runsp_lapw)" in the WIEN2k 18.2 usersguide on page 64 [ 
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ].

If you want to reset the calculation from the beginning, use 
run[sp]_lapw without the -NI switch.  It should show a message telling 
you it is automatically removing the *.broyd.* files.  The "-i NUMBER" 
switch can be added to change the default maximum number of iteration 
from that of 40.

If you want to continue the calculation, use "run[sp]_lapw -NI", which 
keeps the *.broyd.* files.

If you need to continue the calculation from a specific program, add the 
"-s PROGRAM" switch.

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02833.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06118.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09879.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06230.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12648.html

On 11/11/2018 12:01 AM, Riyajul Islam wrote:
> If SCF does not converge within 40 iterations, should I restart the 
> job by removing broyd files or should I keep the broyd files and then 
> start the job again?
>
> On Mon, 5 Nov 2018 at 16:14, Peter Blaha <pblaha at theochem.tuwien.ac.at 
> <mailto:pblaha at theochem.tuwien.ac.at>> wrote:
>
>     Usually DFT+U calculations converge easier than GGA, since often they
>     lead to an insulator, while plain GGA still gives a metal.
>
>     Without details one cannot help.
>     I'd try:
>
>     rm *.broy*
>     runsp ....
>
>
>
>     On 11/5/18 9:29 AM, Riyajul Islam wrote:
>     > Dear Wien2k users,
>     > I am working on MnFe2O4 cubic structure on wien version 17.1
>     with OS
>     > centos7. I was running spin polarised calculations and SCF was well
>     > converged to 0.0001 Ry but SCF is not converging for DFT+U
>     calculations.
>     > I have also tried by increasing to 80 iterations but it did not
>     work. So
>     > what can I do to make it converge?
>     >
>     > Thanking you
>     > --
>     > Riyajul Islam
>     > Research Scholar
>     > National Institute of Technology Nagaland
>     > Chumukedima, Dimapur
>     > Nagaland 797103, India
>     >
>     >
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>     >
>
>     -- 
>
>                                            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
>     <mailto:blaha at theochem.tuwien.ac.at>   WIEN2k: http://www.wien2k.at
>     WWW: http://www.imc.tuwien.ac.at/TC_Blaha
>     --------------------------------------------------------------------------
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>
>
>
> -- 
> Riyajul Islam
> Research Scholar
> National Institute of Technology Nagaland
> Chumukedima, Dimapur
> Nagaland 797103, India

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