[QE-users] actual ecutwfc for Uranium PAW pseudo is way greater than recommended

[Malte Sachs]

Dear Sudip,

what convergence criteria do you use? For my test system (fcc uranium), 
I achived a energy convergence of < 1mRy with a cutoff of 120 Ry with 
this pseudopotential.

Best regards,
Malte

Am 21.08.2018 um 21:41 schrieb Sudip Kumar Mondal:
> Hi all,
> I am currently running an optimization of a Uranium bearing phase. The 
> pseudo in use for it is a scalar relativistic gga-PAW one generated by 
> Andrea dal Corso as available in QE website. I did try to check the 
> convergence of energy with respect to ecutwfc. Although the 
> recommended cut off is 103 Ry , the convergence is being achieved at 
> 350 Ry i.e. almost 3.5 times of the recommended. However as typical of 
> gga  , the lattice parameters are overestimated by only by a very very 
> small amount and are in good agreement with other studies.
> I know that the cutoff varies from system to system but the variations 
> are themselves small , as compared to what I have obtained.
> Any suggestions on why the cutoff is so high are earnestly sought.
> QE version : 5.4.0.
> Thank you in anticipation.
>
>
> -- 
> Sudip Kumar Mondal
> DST-INSPIRE Junior Research Fellow
> High Pressure Temperature Laboratory
> Dept. Of Physics/Geological Sciences
> Jadavpur University
>
>
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