[QE-users] Choosing proper ecut value

[pboulet]

Hello,

As a starting value you can use the largest one among those reported in the pseudopotentials that you are using.

Then you will have to test the convergence of your calculations (by varying this value, probably upward), based on the total energy or the properties you are interested in.

Note also that you will have to test the convergence with respect to the grid of k-points.

Best,


Pascal Boulet
—
Professor in computational materials - DEPARTMENT OF CHEMISTRY
University of Aix-Marseille - Avenue Escadrille Normandie Niemen - F-13013 Marseille - FRANCE
Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
Email : pascal.boulet at univ-amu.fr <mailto:pascal.boulet at univ-amu.fr>








> Le 26 juil. 2020 à 11:54, Satyasiban Dash ph19d005 <ph19d005 at smail.iitm.ac.in> a écrit :
> 
> Dear QE experts,
> 
> I am a beginner in QE. I am a little confused about choosing an intial value for ecutwfc in case its a molecule having multiple different atoms. Please suggest me what can do to choose ecutwfc value in the intial scf calculation?
> 
> Thanks..
> _______________________________________________
> 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

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20200726/9f6d2d4b/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: smime.p7s
Type: application/pkcs7-signature
Size: 1585 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20200726/9f6d2d4b/attachment.p7s>