[Wien] number of PW changed

Yundi Quan quanyundi at gmail.com
Wed May 4 12:56:14 CEST 2016


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
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