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 <[email protected]> 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 > _______________________________________________ > 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
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