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 <pbl...@theochem.tuwien.ac.at
<mailto:pbl...@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
>
>
> _______________________________________________
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
<mailto:Wien@zeus.theochem.tuwien.ac.at>
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
--
P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at
<mailto:bl...@theochem.tuwien.ac.at> WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/TC_Blaha
--------------------------------------------------------------------------
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
<mailto:Wien@zeus.theochem.tuwien.ac.at>
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
--
Riyajul Islam
Research Scholar
National Institute of Technology Nagaland
Chumukedima, Dimapur
Nagaland 797103, India
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
