[Pw_forum] a phcg.x error.

Paolo Giannozzi giannozz at nest.sns.it
Thu Sep 13 15:05:50 CEST 2007

On Sep 13, 2007, at 14:23 , 戴佳钰 wrote:

> when I run the phcg.x, it told me that:
>   from cg_readin: error
>   double grid not implemented

the phcg.x code works only for norm-conserving pseudopotentials
(and it doesn't calculate Raman coefficients). In addition, it doesn't
work with double grid (i.e. different FFT grids for Kohn-Sham
orbitals and for the charge density) because this is useful only for
ultrasoft pseudopotentials. Most likely you are using a cutoff for
charge density (ecutrho) that is larger than four times the cutoff
for orbitals (ecutwfc).

And, by the way: I know who you are, but please let everybody
else know by signing your post with a name and an affiliation

Paolo Giannozzi, Democritos and University of Udine, Italy

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