[Pw_forum] relax vs multiple SCF calculations inconsistency

[Lorenzo Paulatto]

On Tuesday, 18 April 2017 17:10:25 CEST sarashs wrote:
> the other SCF's not have higher energy than the
> equilibrium angle regardless of them being optimized with a constraint?
> I mean if the structure is originally relax (which it is) then one
> expects other near equilibrium structures to have higher energies. Am I
> wrong there?

You are right. 

They should be higher, which usually means less negative. As long as the same 
pseudopotentials, cutoffs, k-points and everything else is used.

Do they?



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Dr. Lorenzo Paulatto 
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