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<DIV dir=ltr align=left><SPAN class=239064620-15112012><FONT color=#0000ff
size=2 face=Arial>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.</FONT></SPAN></DIV>
<DIV dir=ltr align=left><SPAN class=239064620-15112012><FONT color=#0000ff
size=2 face=Arial>fzm</FONT></SPAN></DIV><BR>
<DIV dir=ltr lang=fr class=OutlookMessageHeader align=left>
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<FONT size=2 face=Tahoma><B>De :</B> pw_forum-bounces@pwscf.org
[mailto:pw_forum-bounces@pwscf.org] <B>De la part de</B> Y. L.
Li<BR><B>Envoyé :</B> 15 novembre 2012 15:33<BR><B>À :</B>
pw_forum<BR><B>Objet :</B> [Pw_forum] error for espresso.5.0.1 using
q2r.x<BR></FONT><BR></DIV>
<DIV></DIV>
<DIV><FONT color=#0000ff size=2 face=Arial></FONT><FONT color=#0000ff size=2
face=Arial></FONT><BR>Dear all users, <BR><BR>I try to test electron-phonon
calculation via example03 (metal Al) in package PHonon5.0.1 by using
espresso.5.0.1. <BR><BR>Two SCF calculations and ph.x are smoothly performed.
Al.dyn* and a2Fq2r.* files were obtained. <BR><BR>Then i run q2r.x, but fail
when read a2Fq2r.* files. The error is as follows. <BR><BR>q-space grid ok,
#points = 64 <BR><BR>fft-check success (sum of imaginary terms < 10^-12)
<BR><BR>Preparing gamma for a2F
<BR><BR><BR>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
<BR>Error in routine init (1): <BR>nc already filled: wrong q grid or wrong nr
<BR>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
<BR><BR>Any comments are welcome. Thanks a lot. <BR><BR>Yanling Li
<BR><BR>Institute of solid state physics, CAS, CHINA. <BR><BR>------ <BR>ISSP
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