[Pw_forum] error for espresso.5.0.1 using q2r.x

[Y. L. Li]

Dear all users, 

I try to test electron-phonon calculation via example03 (metal Al) in package PHonon5.0.1 by using espresso.5.0.1. 

Two SCF calculations and ph.x are smoothly performed. Al.dyn* and a2Fq2r.* files were obtained. 

Then i run q2r.x, but fail when read a2Fq2r.* files. The error is as follows.

      q-space grid ok, #points =   64

      fft-check success (sum of imaginary terms < 10^-12)

   Preparing gamma for a2F


 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine init (1):
      nc already filled: wrong q grid or wrong nr
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

Any comments are welcome. Thanks a lot. 

Yanling Li

Institute of solid state physics, CAS, CHINA.

------
ISSP


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