[Pw_forum] EXX calculation error

[Paolo Giannozzi]

On Nov 13, 2009, at 24:19 , Dong Hyun Jung wrote:

>  ecutwfc=35.
>  ecutrho=360.

>  C   12.0109996796   06-C.GGA.fhi.UPF
>  H   1.0080000162   01-H.GGA.fhi.UPF
>  N   14.0067        N_MT_PBE.psp.UPF
> Cu   63.546        29-Cu.GGA.fhi.UPF


these are norm-conserving PPs. You shouldn't set ecutrho:
it will be automatically set to 4*ecutwfc. Not sure this is
related with your problem, though

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