My mentor said perhaps the damage of evironmental parameters caused this problem.<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> "GAO Zhe" <flux_ray12@163.com><BR><B>Sent Time:</B> Friday, July 13, 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 in example07<BR><BR>
<DIV style="FONT-SIZE: 14px; COLOR: #000000; LINE-HEIGHT: 1.7; FONT-FAMILY: arial">I tried PHonon/examples/example03, for the el-ph calculation of FCC-Al, everything shows fine:<BR><SPAN style="COLOR: rgb(0,255,255)"><SPAN style="COLOR: rgb(0,255,255)"></SPAN></SPAN><SPAN style="COLOR: rgb(0,0,255)"><SPAN style="COLOR: rgb(0,255,255)"><SPAN style="COLOR: rgb(0,0,255)"> running the scf calculation with dense k-point grid... done</SPAN><BR><SPAN style="COLOR: rgb(0,0,255)"> running the scf calculation... done</SPAN><BR><SPAN style="COLOR: rgb(0,0,255)"> running the el-ph calculation... done</SPAN><BR><SPAN style="COLOR: rgb(0,0,255)"> running q2r... done</SPAN><BR><SPAN style="COLOR: rgb(0,0,255)"> running matdyn for frequency calculation... done</SPAN><BR><SPAN style="COLOR: rgb(0,0,255)"> running matdyn for a2F(omega) calculation... done</SPAN><BR><SPAN style="COLOR: rgb(0,0,255)"> running lambda.x for lambda calculation... done</SPAN></SPAN></SPAN><BR>I also tried it by QE v4.3.2 half year ago, also no any problem occurred.<BR>"q-point not allowed" is usually given from the non-high-symmetry point in the q-points mesh, such as doing vc-relax instead of scf before phonon calculation. You can verify it in your *.dyn0 file.<BR><BR>
<DIV>--<BR>GAO Zhe<BR>CMC Lab, Materials Science & Engineering Department,<BR>Seoul National University, South Korea<BR> </DIV>
<DIV id="divNeteaseMailCard"></DIV><BR>At 2012-07-12 20:49:53,"Peng Tao" <<A href="mailto:ptao10b@imr.ac.cn" target="_blank">ptao10b@imr.ac.cn</A>> wrote:<BR>
<BLOCKQUOTE id="isReplyContent" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">I'm sure there is something wrong I've never been aware. I copied everything in the file of run_example today, and what a pity it still cannot run. I am so <SPAN style="FONT-SIZE: 10.5pt">frustrated. </SPAN>Please help me!<BR><BR>Peng Tao<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" <<A href="mailto:ptao10b@imr.ac.cn" target="_blank">ptao10b@imr.ac.cn</A>><BR><B>Sent Time:</B> Thursday, July 12, 2012<BR><B>To:</B> "PWSCF Forum" <<A href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</A>>, <A href="mailto:giannozz@democritos.it" target="_blank">giannozz@democritos.it</A><BR><B>Cc:</B> <BR><B>Subject:</B> Re: [Pw_forum] q not allowed in example07</BLOCKQUOTE>
<BLOCKQUOTE style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #b6b6b6 2px solid; MARGIN-RIGHT: 0px" name="replyContent">
<BLOCKQUOTE style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #b6b6b6 2px solid; MARGIN-RIGHT: 0px" name="replyContent">-----Original Messages-----</BLOCKQUOTE>
<BLOCKQUOTE style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #b6b6b6 2px solid; MARGIN-RIGHT: 0px" name="replyContent"><I>From: "Paolo Giannozzi" <<A href="mailto:giannozz@democritos.it" target="_blank">giannozz@democritos.it</A>></I></BLOCKQUOTE>
<BLOCKQUOTE style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #b6b6b6 2px solid; MARGIN-RIGHT: 0px" name="replyContent"><I>Sent Time: Wednesday, July 11, 2012</I></BLOCKQUOTE>
<BLOCKQUOTE style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #b6b6b6 2px solid; MARGIN-RIGHT: 0px" name="replyContent"><I>To: "PWSCF Forum" <<A href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</A>></I></BLOCKQUOTE>
<BLOCKQUOTE style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #b6b6b6 2px solid; MARGIN-RIGHT: 0px" name="replyContent"><I>Cc: </I></BLOCKQUOTE>
<BLOCKQUOTE style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #b6b6b6 2px solid; MARGIN-RIGHT: 0px" name="replyContent"><I>Subject: Re: [Pw_forum] q not allowed in example07</I></BLOCKQUOTE>
<BLOCKQUOTE style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #b6b6b6 2px solid; MARGIN-RIGHT: 0px" name="replyContent"><I>On Jul 11, 2012, at 13:50 , Peng Tao wrote:</I></BLOCKQUOTE>
<BLOCKQUOTE style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #b6b6b6 2px solid; MARGIN-RIGHT: 0px" name="replyContent"><I><BR></I></BLOCKQUOTE>
<BLOCKQUOTE style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #b6b6b6 2px solid; MARGIN-RIGHT: 0px" name="replyContent"><I>> The error did not happen when I tried to calculate the example07 </I></BLOCKQUOTE>
<BLOCKQUOTE style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #b6b6b6 2px solid; MARGIN-RIGHT: 0px" name="replyContent"><I>> for the first time</I></BLOCKQUOTE>
<BLOCKQUOTE style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #b6b6b6 2px solid; MARGIN-RIGHT: 0px" name="replyContent"><I>> about one year ago.</I></BLOCKQUOTE>
<BLOCKQUOTE style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #b6b6b6 2px solid; MARGIN-RIGHT: 0px" name="replyContent"><I><BR></I></BLOCKQUOTE>
<BLOCKQUOTE style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #b6b6b6 2px solid; MARGIN-RIGHT: 0px" name="replyContent"><I>and if you try now? without changing anything in example07?</I></BLOCKQUOTE><BR>Yes,I have tried for several times yesterday (The words "<B><FONT color="#0000ff">right now</FONT></B>" I've chosen), copied the file of run_example with nothing changed.<BR><BR><BR>> -----Original Messages-----<BR>> From: "Peng Tao" <<A href="mailto:ptao10b@imr.ac.cn" target="_blank">ptao10b@imr.ac.cn</A>><BR>> Sent Time: Wednesday, July 11, 2012<BR>> To: <A href="mailto:giannozz@democritos.it" target="_blank">giannozz@democritos.it</A>, "PWSCF Forum" <<A href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</A>><BR>> Cc: <BR>> Subject: Re: [Pw_forum] q not allowed in example07<BR>> <BR>> Thank you for your reply!<BR>> <BR>> My QE version is 4.3.2. "wf_collect=.true." is just set to run parallel, and I keep other parameters unchanged.<BR>> And I find that the error always exists in both serial and parallel cases. The error did not happen when I tried to<BR>> calculate the example07 for the first time about one year ago.<BR>> <BR>><FONT color="#000080"> </FONT><B><FONT color="#0000ff">Right now</FONT></B> I copy the file of run_example, and run the example in serial. Unfortunately the same error occurs again:<BR>> <BR>> Preparing gamma for a2F<BR>> <BR>> <BR>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<BR>> from init : error # 1<BR>> q not allowed<BR>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<BR>> stopping ...<BR>> <BR>> And my input files copied from example(keeping everything unchanged except ppdir and outdir):<BR>> ------------------------------------------------------------------<BR>> al.scf.fit.in<BR>> ------------------------------------------------------------------<BR>> &control<BR>> calculation='scf'<BR>> restart_mode='from_scratch',<BR>> prefix='al',<BR>> pseudo_dir = '/home/soft/q-e-scm-2009-07-04/espresso/pseudo/',<BR>> outdir='/home/taopeng/Documents/pwscf/examples/example07/trat/'<BR>> /<BR>> &system<BR>> ibrav= 2, celldm(1) =7.5, nat= 1, ntyp= 1,<BR>> ecutwfc =15.0,<BR>> occupations='smearing', smearing='methfessel-paxton', degauss=0.05,<BR>> la2F = .true.,<BR>> /<BR>> &electrons<BR>> conv_thr = 1.0d-8<BR>> mixing_beta = 0.7<BR>> /<BR>> ATOMIC_SPECIES<BR>> Al 26.98 Al.pz-vbc.UPF<BR>> ATOMIC_POSITIONS<BR>> Al 0.00 0.00 0.00<BR>> K_POINTS {automatic}<BR>> 16 16 16 0 0 0<BR>> ----------------------------------------------------------------------------<BR>> al.scf.in<BR>> &control<BR>> calculation='scf'<BR>> restart_mode='from_scratch',<BR>> prefix='al',<BR>> pseudo_dir = '/home/soft/q-e-scm-2009-07-04/espresso/pseudo/',<BR>> outdir='/home/taopeng/Documents/pwscf/examples/example07/trat/'<BR>> /<BR>> &system<BR>> ibrav= 2, celldm(1) =7.5, nat= 1, ntyp= 1,<BR>> ecutwfc =15.0,<BR>> occupations='smearing', smearing='methfessel-paxton', degauss=0.05<BR>> /<BR>> &electrons<BR>> conv_thr = 1.0d-8<BR>> mixing_beta = 0.7<BR>> /<BR>> ATOMIC_SPECIES<BR>> Al 26.98 Al.pz-vbc.UPF<BR>> ATOMIC_POSITIONS<BR>> Al 0.00 0.00 0.00<BR>> K_POINTS {automatic}<BR>> 8 8 8 0 0 0<BR>> ----------------------------------------------------------------------------<BR>> al.elph.in<BR>> ---------------------------------------------------------------------------<BR>> Electron-phonon coefficients for Al<BR>> &inputph<BR>> tr2_ph=1.0d-10,<BR>> prefix='al',<BR>> fildvscf='aldv',<BR>> amass(1)=26.98,<BR>> outdir='/home/taopeng/Documents/pwscf/examples/example07/trat/',<BR>> fildyn='al.dyn',<BR>> elph=.true.,<BR>> trans=.true.,<BR>> ldisp=.true.<BR>> nq1=4, nq2=4, nq3=4<BR>> /<BR>> ----------------------------------------------------------------------------<BR>> q2r.in<BR>> ----------------------------------------------------------------------------<BR>> &input<BR>> zasr='simple', fildyn='al.dyn', flfrc='Al444.fc', la2F=.true.<BR>> /<BR>> <BR>> ------------------------------------------------------------------------------<BR>> Please help me! Thanks in advance.<BR>> <BR>> Warmest regards,<BR>> Peng Tao<BR>> <BR>> <BR>> <BR>> <BR>> <BR>> <BR>> <BR>> <BR>> <BR>> <BR>> -------------------------------------------------------------------------------<BR>> > -----Original Messages-----<BR>> > From: "Paolo Giannozzi" <<A href="mailto:giannozz@democritos.it" target="_blank">giannozz@democritos.it</A>><BR>> > Sent Time: Wednesday, July 11, 2012<BR>> > To: "PWSCF Forum" <<A href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</A>><BR>> > Cc: <BR>> > Subject: Re: [Pw_forum] q not allowed in example07<BR>> > <BR>> > <BR>> > On Jul 11, 2012, at 8:33 , Peng Tao wrote:<BR>> > <BR>> > > I use the identical parameters as the example and do not change <BR>> > > anything<BR>> > > except the out_dir and pp_dir.<BR>> > <BR>> > not true: this<BR>> > <BR>> > > wf_collect=.true.<BR>> > <BR>> > is not in the example. And you haven't explained<BR>> > - which version of the code you are talking about<BR>> > - if you are running in serial or in parallel, and how in the latter <BR>> > case<BR>> > - whether the unmodified example works<BR>> > <BR>> > P.<BR>> > ---<BR>> > Paolo Giannozzi, Dept of Chemistry&Physics&Environment,<BR>> > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<BR>> > Phone +39-0432-558216, fax +39-0432-558222<BR>> > <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>> <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>> -------------------------------------------------------------------<BR>> <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></BLOCKQUOTE></DIV><BR><BR><SPAN title="neteasefooter"><SPAN id="netease_mail_footer"></SPAN></SPAN></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>