[Pw_forum] total all-electron energy

[Lorenzo Paulatto]

Quoting "E.M." <pckboy at gmail.com>:
> I am trying to compare the total all-electron energy with results from
> other codes,
> Is there a flag to trigger this calculation?

Dear Eduardo,
it doesn't make much sense to compute the all-electron energies, even  
in the PAW case I've put it there for fun, but it's not really  
meaningful: it has 12 digits, but only a few are really significant.

What you should do is compute the binding energy, e.g. energy of the  
system minus energy of its constituents. The binding energy is  
universal, while the total energy depends on the pseudopotential  
(except in the PAW case, in theory).

There are plenty of discussions in the forum on how to compute the  
energy of an isolated atom, there are a few points to keep in mind,  
but it's not hard at all.

chers

-- 
Lorenzo Paulatto
SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
skype: paulatz
www:   http://people.sissa.it/~paulatto/

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