Sorry, I assumed you are trying to calculate elph.<BR><BR><BR>
<BLOCKQUOTE style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #b6b6b6 2px solid; MARGIN-RIGHT: 0px" name="replyContent">-----Original Messages-----<BR><B>From:</B> "Peng Tao" <ptao10b@imr.ac.cn><BR><B>Sent Time:</B> Monday, July 16, 2012<BR><B>To:</B> "PWSCF Forum" <pw_forum@pwscf.org><BR><B>Cc:</B> <BR><B>Subject:</B> Re: [Pw_forum] q not allowed when running q2r.x<BR><BR>Where is the "elph=.true." ? No elph means no q in la2F run.<BR><BR><BR>> -----Original Messages-----<BR>> From: "\"Alejandro R¨¦bola\"" <<A href="mailto:arebol2@uic.edu" target="_blank">arebol2@uic.edu</A>><BR>> Sent Time: Monday, July 16, 2012<BR>> To: <A href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</A><BR>> Cc: <BR>> Subject: [Pw_forum] q not allowed when running q2r.x<BR>> <BR>> Dear all,<BR>> <BR>> I'm trying to calculate the phonon dispersion for STO. I ran successfully<BR>> the ph.x code for a grid of q points. Then I'm trying to get the force<BR>> constants in real space by using the q2r.x code, but I keep getting the<BR>> following error:<BR>> <BR>> from init : error # 1<BR>> q not allowed<BR>> <BR>> First I thought it was due to some problem with the recovery mode, my<BR>> calculation had been interrupted and then resumed, but then I ran a full<BR>> calculation, and I got the same error when running q2r.x. I'm using the<BR>> 4.3.2 version.<BR>> The phonon input card I'm using is:<BR>> <BR>> phonons of STO<BR>> &inputph<BR>> tr2_ph=1.0d-14,<BR>> ldisp=.true.,<BR>> nq1=4, nq2=4, nq3=4<BR>> amass(1)=87.62,<BR>> amass(2)=47.867,<BR>> amass(3)=15.9994,<BR>> epsil=.true.<BR>> prefix='sto',<BR>> fildyn='sto.dyn',<BR>> /<BR>> <BR>> This runs successfully.<BR>> The input for the q2r.x code is simply:<BR>> <BR>> &input<BR>> fildyn='sto.dyn', zasr='simple', flfrc='sto.fc'<BR>> /<BR>> <BR>> and then I get the "q not allowed" message.<BR>> <BR>> Does anybody know what the problem could be?<BR>> <BR>> Thank you in advance,<BR>> <BR>> Alejandro<BR>> <BR>> <BR>> <BR>> _______________________________________________<BR>> Pw_forum mailing list<BR>> <A href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</A><BR>> http://www.democritos.it/mailman/listinfo/pw_forum<BR><BR><BR><SPAN><BR>--<BR>-------------------------------------------------------------------<BR>PH.D. candidate Peng Tao <BR>Magnetism and Magnetic Materials Division<BR>National Laboratory for Material Science<BR>Institute of Metal Research, Chinese Academy of Sciences<BR>Phone +86-024-83978751<BR>-------------------------------------------------------------------</SPAN><BR><BR><BR><BR></BLOCKQUOTE><BR><SPAN><BR>--<BR>-------------------------------------------------------------------<BR>PH.D. candidate Peng Tao <BR>Magnetism and Magnetic Materials Division<BR>National Laboratory for Material Science<BR>Institute of Metal Research, Chinese Academy of Sciences<BR>Phone +86-024-83978751<BR>-------------------------------------------------------------------</SPAN><br><br><br>