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<DIV dir=ltr align=left><SPAN class=863201620-09052014><FONT color=#0000ff
size=2 face=Arial>to get a band structure you need:</FONT></SPAN></DIV>
<DIV dir=ltr align=left><SPAN class=863201620-09052014><FONT color=#0000ff
size=2 face=Arial>1. a scf calculation (with a k mesh)</FONT></SPAN></DIV>
<DIV dir=ltr align=left><SPAN class=863201620-09052014><FONT color=#0000ff
size=2 face=Arial>2. a follow up non-scf calculation along a specified
k-path</FONT></SPAN></DIV>
<DIV dir=ltr align=left><SPAN class=863201620-09052014><FONT color=#0000ff
size=2 face=Arial></FONT></SPAN> </DIV>
<DIV dir=ltr align=left><SPAN class=863201620-09052014><FONT color=#0000ff
size=2 face=Arial>bands.x is a post-processing program and what you need to fix
is likely in step 1.</FONT></SPAN></DIV>
<DIV dir=ltr align=left><SPAN class=863201620-09052014><FONT color=#0000ff
size=2 face=Arial></FONT></SPAN> </DIV>
<DIV dir=ltr align=left><SPAN class=863201620-09052014><FONT color=#0000ff
size=2 face=Arial>my personal suggestion is that you switch to a working example
and get back to fix this one when you are more familiar with
QE.</FONT></SPAN></DIV>
<DIV dir=ltr align=left><SPAN class=863201620-09052014><FONT color=#0000ff
size=2 face=Arial></FONT></SPAN> </DIV>
<DIV dir=ltr align=left><SPAN class=863201620-09052014><FONT color=#0000ff
size=2 face=Arial>you're welcome.</FONT></SPAN></DIV><BR>
<DIV dir=ltr lang=fr class=OutlookMessageHeader align=left>
<HR tabIndex=-1>
<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>
Caroline<BR><B>Envoyé :</B> 9 mai 2014 16:14<BR><B>À :</B> PWSCF
Forum<BR><B>Objet :</B> Re: [Pw_forum] Error in routine
bands<BR></FONT><BR></DIV>
<DIV></DIV>
<DIV dir=ltr>
<DIV>Thank you Feng. Could you elaborate on that please. I am doing
tutorials to learn band structure calculation.<BR></DIV>Thanks
alot,<BR></DIV>
<DIV class=gmail_extra><BR><BR>
<DIV class=gmail_quote>On 9 May 2014 16:10, Feng, Zimin <SPAN dir=ltr><<A
href="mailto:Feng.Zimin@ireq.ca" target=_blank>Feng.Zimin@ireq.ca</A>></SPAN>
wrote:<BR>
<BLOCKQUOTE
style="BORDER-LEFT: #ccc 1px solid; MARGIN: 0px 0px 0px 0.8ex; PADDING-LEFT: 1ex"
class=gmail_quote><U></U>
<DIV>
<DIV dir=ltr align=left><SPAN><FONT color=#0000ff face=Arial>use a
k-mesh</FONT></SPAN></DIV><BR>
<DIV dir=ltr lang=fr align=left>
<HR>
<FONT face=Tahoma><B>De :</B> <A href="mailto:pw_forum-bounces@pwscf.org"
target=_blank>pw_forum-bounces@pwscf.org</A> [mailto:<A
href="mailto:pw_forum-bounces@pwscf.org"
target=_blank>pw_forum-bounces@pwscf.org</A>] <B>De la part de</B>
Caroline<BR><B>Envoyé :</B> 9 mai 2014 16:01<BR><B>À :</B> <A
href="mailto:pw_forum@pwscf.org"
target=_blank>pw_forum@pwscf.org</A><BR><B>Objet :</B> [Pw_forum] Error
in routine bands<BR></FONT><BR></DIV>
<DIV>
<DIV class=h5>
<DIV></DIV>
<DIV dir=ltr>
<DIV>
<DIV>Dear all,<BR><BR></DIV>I am doing Pwscf simple tutorials for Silicon. I
am collecting band results for plotting:<BR><BR></DIV><A
href="http://bands.in"
target=_blank>bands.in</A><BR><BR> &bands<BR>
prefix = 'silicon'<BR> outdir=
'/tmp/espresso'<BR> filband = 'bands.dat'<BR><BR>
<DIV>
<DIV>
<DIV>then run bands.x < <A href="http://bands.in"
target=_blank>bands.in</A> <BR><BR></DIV>
<DIV>and get the error below<BR></DIV>
<DIV><BR> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<BR>
Error in routine bands (1):<BR> gamma_only case not
implemented<BR> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<BR><BR></DIV>
<DIV>Could you please help?<BR></DIV>
<DIV>Thanks<BR></DIV>
<DIV><BR></DIV></DIV></DIV></DIV></DIV></DIV></DIV><BR>_______________________________________________<BR>Pw_forum
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