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

[feng.zimin at ireq.ca]

are you following example03 of PH? if so, skip the second scf calculation and go directly from the first dense k scf to el-ph calculation and it worked for me.
fzm

________________________________

De : pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] De la part de Y. L. Li
Envoyé : 15 novembre 2012 15:33
À : pw_forum
Objet : [Pw_forum] error for espresso.5.0.1 using q2r.x



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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