To whom it may concern,<br>
I am now doing a large job of 'relax'
calculation. The unit cell contains 80 atoms and vacuum. The job has
been running for two weeks. While the total energy is decreasing, the
amount it decreases is approximately a constant, around 0.005 Ry after
each self-consistent calculation and the total force is fluctuating
around '0.02 Ry/au'. I use 'bfgs' for ion dynamics and 'first
extrapolation' for both pot_extrapolation and wfc_extrapolation.<br>
Has anyone encounted such a problem before and how did you solve it?<br>
Thank you very much.<br>
Hanghui<br>