[QE-users] Convergence test for ecutrho - Reg

singaravelan T R trsingaravelan27 at gmail.com
Fri Jul 3 13:15:21 CEST 2020


Dear all,
Say I am working with silicon, in that ,I have done the convergence test
for ecutwfc and got the optimized ecutwfc.
In tutorial files it is given ecutrho = 4(ecutwfc) is the default value.
For USPP ecutrho is 8-12 times ecutwfc.
*Question: how I can find which is better estimate of ecutrho? that is: 8
times the ecutwfc or 12 times the ecutwfc . To find that do I need to run
any convergence test for ecutrho like doing for ecutwfc?*
*With thanks*
Singaravelan T R
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20200703/c84c89fb/attachment.html>


More information about the users mailing list