Thanks a lot.

On Wed, May 4, 2016 at 1:11 PM, Laurence Marks <laurence.ma...@gmail.com>
wrote:

> 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
>
>
_______________________________________________
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