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