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.
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ISSP
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