[Pw_forum] Problem with constraining an atomic position

[Paolo Giannozzi]

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.
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Paolo Giannozzi, Dept of Chemistry&Physics, Univ. Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222