Dear Amir, This question has been asked a couple of times I think. Kindly search the forum first. For example see link below.
http://qe-forge.org/pipermail/pw_forum/2011-April/094661.html For such a large change in energy in the last step I am guessing first of all that your ecutwfc/ecutrho are not converged. Either that or your cell shape/volume changed too drastically. You need to restart the calculation with the final atomic coordinates and cell parameters in a new "from_scratch" run. But first converge your ecutrho/ecutwfc in a normal scf type run. Regards, Anand C. Post-doctoral researcher Materials Theory and Simulation Group Indian Institute of Science, Bangalore, India On Tue, Aug 16, 2016 at 9:36 PM, Mofrad, Amir Mehdi (MU-Student) < [email protected]> wrote: > Dear all, > > > After doing vc-relax calculations I can see that the total energy > decreases until the last step and it suddenly increases by an order of 5. > For example the total energy at one step before last one is -945.15760751 > and at the last step is -940.59081276. Does anyone know what the reason > is? > > > Best, > > > Amir M. Mofrad > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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