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

[Robert Wexler]

Dear Amir,

Please read about Pulay stress. Google should provide ample reading on this
topic.

Best,
Rob

---------------------------------------------
Robert B. Wexler
PhD Candidate in Chemistry
University of Pennsylvania, 2018
rwexler at sas.upenn.edu
(215) 801-8741
---------------------------------------------

On Tue, Aug 16, 2016 at 12:06 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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