[Pw_forum] about 'relax' calculation for a large job
chenhanghuipwscf at gmail.com
Mon Oct 29 15:41:18 CET 2007
To whom it may concern,
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
Has anyone encounted such a problem before and how did you solve it?
Thank you very much.
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