[QE-users] Convergence test for ecutrho - Reg

[rekha sharma]

Correct,
You must do a convergence test for all input parameters.

Fix a larger value of ecutrho and do a convergence test for ecutwfc. Fix
the final value of ecutwfc and then do convergence test for ecutrho.


Best wishes
Rekha


On Fri, Jul 3, 2020, 16:45 singaravelan T R <trsingaravelan27 at gmail.com>
wrote:

> 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
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