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 [email protected] (215) 801-8741 --------------------------------------------- On Tue, Aug 16, 2016 at 12:06 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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