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 [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
--
,,, __,
/'^'\ |__|
( o o ) |
--------------------------------------------------oOOO--(_)--OO|o------
<[email protected]>
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.
----------------------------------------------------\ (----( )-------
\_) ) /
(_/
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
