Re: [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 > 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

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

[Riyajul Islam]

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 
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
> > 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.atWIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
> --
> ___
> 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
>


-- 
Riyajul Islam
Research Scholar
National Institute of Technology Nagaland
Chumukedima, Dimapur
Nagaland 797103, India
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Re: [Wien] SCF is not converging for DFT+U calculations

[Peter Blaha]

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: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
--
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[Wien] SCF is not converging for DFT+U calculations

[Riyajul Islam]

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
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