[Pw_forum] XSpectra can not run

Paolo Giannozzi giannozz at democritos.it
Fri Apr 8 21:18:00 CEST 2011

On Apr 8, 2011, at 20:49 , Yu Zhang wrote:

> This really solves my problem! Thank you very much.

you should thank Matteo Calandra, not me

> Could you please explain briefly what the cause  of the problem is?

the problem is that some recent changes to the initialization of FFT
grids, G-vectors, and other basic stuff, had not been propagated
to that particular routine. I had forgotten that XSpectra uses a
different routine to read the data file from all other QE codes.
Just an overlook.

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

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