[QE-users] Energy calculation

[Laurent Pizzagalli]

Well, maybe because in your first calculation you had two atoms, and 64 
in the second one.....You should try to see if multiplying -107.10 by 
64/2 improve the comparison....

L.

On 16/01/2020 06:23, Pooja Vyas wrote:
> Initially I had run my input script with ecut=100Ry and k-points= 11 
> 11 11 1 1 1. At that time my energy was -107.10Ry. During this run, I 
> had specified only two atomic positions (Ca: 0 0 0, O: 0.5 0.5 0.5)
> For the same system but with ecut=60Ry and k-points= 3 3 3 1 1 1 the 
> calculated energy was -3427.40Ry. During this run, I had specified 64 
> atomic positions.
> Why does total energy value vary so much?
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users

-- 
                                                        ,,,     __,
                                                       /'^'\   |__|
                                                      ( o o )  |
--------------------------------------------------oOOO--(_)--OO|o------
<Laurent.Pizzagalli at univ-poitiers.fr>
http://laurent.pizzagalli.free.fr/            Tel +33 549 49 74 99
------------------------------------------    Fax +33 549 49 66 92
Institut P'
Departement de Physique et de Mécanique des Matériaux
CNRS UPR 3346
Université de Poitiers
SP2MI
TSA 41123                                          .oooO
86073 Poitiers Cedex 9, FRANCE                     (   )   Oooo.
----------------------------------------------------\ (----(   )-------
                                                      \_)    ) /
                                                            (_/

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20200116/7c326582/attachment.html>