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