You do not need to worry about this - it has little effect on the
convergence. It certainly is not connected to the energy change.

If :DIS, :ENE, :MV etc are converged, the energy is reliable within the
accuracy of your choice of functional.

---
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.edu
Partner of the CFW 100% gender equity project, www.cfw.org/100-percent
Co-Editor, Acta Cryst A

On May 4, 2016 05:56, "Yundi Quan" <quanyu...@gmail.com> wrote:

> Hi,
> I found the following message in the scf file. I searched the mailinglist
> and found a thread about it. Is there any reasonw why PWs would
> automatically change? I put the total energy below. Is the total energy
> reliable? The first time when the warning showed up, the total energy
> changed a lot. Then, total energy gradually converges to -29570.82940380.
> At one iteration, the warning disppeared. Then, the warning occurred again.
> But the total energy did not change much.
>
> "Number of PWs changed, you may want to restart broyden after iteration"
>
>
> :ENE  : ********** TOTAL ENERGY IN Ry =       -29571.28242909
> :ENE  : ********** TOTAL ENERGY IN Ry =       -29571.15367043
> :ENE  : ********** TOTAL ENERGY IN Ry =       -29570.95550242
> :ENE  : ********** TOTAL ENERGY IN Ry =       -29570.89414525
> :ENE  : ********** TOTAL ENERGY IN Ry =       -29570.98065230
> :ENE  : ********** TOTAL ENERGY IN Ry =       -29571.13926352
> :ENE  : ********** TOTAL ENERGY IN Ry =       -29570.86060798
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =       -29570.84804445
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =       -29570.84226994
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =       -29570.83473659
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =       -29570.83878594
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =       -29570.83046658
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =       -29570.83060881
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =       -29570.83032602
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =       -29570.82944270
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =       -29570.82945687
> :ENE  : ********** TOTAL ENERGY IN Ry =       -29570.82940380
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =       -29570.82942671
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =       -29570.82943581
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =       -29570.82942536
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =       -29570.82941459
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =       -29570.82941658
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =       -29570.82941966
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =       -29570.82941921
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =       -29570.82941692
> :ENE  : ********** TOTAL ENERGY IN Ry =       -29570.82941778
> :ENE  : ********** TOTAL ENERGY IN Ry =       -29570.82941909
> :ENE  : ********** TOTAL ENERGY IN Ry =       -29570.82941767
> :ENE  : ********** TOTAL ENERGY IN Ry =       -29570.82941831
>
_______________________________________________
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

Reply via email to