[Pw_forum] vc-relax total energy increases at the last step

[Anand Chandra]

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) <
amzf5 at mail.missouri.edu> 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
>
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