[Pw_forum] Problem with constraining an atomic position

[Mahmoud Payami]

Dear Paolo,
Thank you very much for reminding this point. For accuracy of some 3 
decimals I checked, 40.0 is sufficient for ecutwf.
Bests,
m.


>
> On Nov 22, 2010, at 13:11 , Mahmoud Payami wrote:
>
>>                      ecutwfc = 70.0 ,
>>                      ecutrho = 200.0
>
> not a great idea: ecutrho should be 4*ecutwfc.
> By the way, 70Ry for Al is a VERY big cutoff
>
> P.
> ---
> Paolo Giannozzi, Dept of Chemistry&Physics, Univ. Udine
> via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
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