[Pw_forum] Total energy too low

[Stefano de Gironcoli]

if it is a cell with just a few atoms it's strange
how much is the energy of the isolated pseudo-atom when running ld1 ?

if something is wrong une possibility is that the pseudo has a ghost...
where does the Eu pseudo comes from ? have you tried to make a test for 
ghost using ld1 ?

stefano



On 07/01/2012 05:23 PM, David Furman wrote:
> Dear users,
>
>   
>
> I am new to Quantum Espresso and still in the stages of learning. I
> calculated the total energy (SCF) of Europium oxide (cubic) at the
> experimental
>
> lattice length and at additional shorter lengths to get the equation of
> state of the material.
>
>   
>
> The energies after each calculation are in the range of -1775 - (-1774) Ry,
> which I believe is out of range and indicate probably something is wrong.
>
> I have checked the unit cell appearance with xcrysden and it looks fine.
>
>   
>
> I've never met a system with energy low as on the order of minus a few
> thousand Rydbergs. (I would expect something between 1-50 Rydbergs)
>
>   
>
> Has anybody encountered such a problem ? Anyone has a clue ? I'd be happy to
> get some help .
>
>   
>
> Thanks
>
>   
>
>   
>
> David Furman, Graduate Student | Fritz Haber Research Center for
>
> Molecular Dynamics, The Hebrew University of Jerusalem | +972-8656-8909
>
>   
>
>
>
>
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