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 name="replyContent" style="padding-left:5px;margin-left:5px;border-left:#b6b6b6 2px solid;margin-right:0">-----Original Messages-----<br>
<b>From:</b> "Peng Tao" <ptao10b@imr.ac.cn><br>
<b>Sent Time:</b> Thursday, July 12, 2012<br>
<b>To:</b> "PWSCF Forum" <pw_forum@pwscf.org>, giannozz@democritos.it<br>
<b>Cc:</b> <br>
<b>Subject:</b> Re: [Pw_forum] q not allowed in example07</blockquote><blockquote name="replyContent" style="padding-left:5px;margin-left:5px;border-left:#b6b6b6 2px solid;margin-right:0"><blockquote name="replyContent" style="padding-left:5px;margin-left:5px;border-left:#b6b6b6 2px solid;margin-right:0">-----Original Messages-----</blockquote><blockquote name="replyContent" style="padding-left:5px;margin-left:5px;border-left:#b6b6b6 2px solid;margin-right:0"><i>From: "Paolo Giannozzi" <giannozz@democritos.it></i></blockquote><blockquote name="replyContent" style="padding-left:5px;margin-left:5px;border-left:#b6b6b6 2px solid;margin-right:0"><i>Sent Time: Wednesday, July 11, 2012</i></blockquote><blockquote name="replyContent" style="padding-left:5px;margin-left:5px;border-left:#b6b6b6 2px solid;margin-right:0"><i>To: "PWSCF Forum" <pw_forum@pwscf.org></i></blockquote><blockquote name="replyContent" style="padding-left:5px;margin-left:5px;border-left:#b6b6b6 2px solid;margin-right:0"><i>Cc: </i></blockquote><blockquote name="replyContent" style="padding-left:5px;margin-left:5px;border-left:#b6b6b6 2px solid;margin-right:0"><i>Subject: Re: [Pw_forum] q not allowed in example07</i></blockquote><blockquote name="replyContent" style="padding-left:5px;margin-left:5px;border-left:#b6b6b6 2px solid;margin-right:0"><i>On Jul 11, 2012, at 13:50 , Peng Tao wrote:</i></blockquote><blockquote name="replyContent" style="padding-left:5px;margin-left:5px;border-left:#b6b6b6 2px solid;margin-right:0"><i><br></i></blockquote><blockquote name="replyContent" style="padding-left:5px;margin-left:5px;border-left:#b6b6b6 2px solid;margin-right:0"><i>> The error did not happen when I tried to calculate the example07 </i></blockquote><blockquote name="replyContent" style="padding-left:5px;margin-left:5px;border-left:#b6b6b6 2px solid;margin-right:0"><i>> for the first time</i></blockquote><blockquote name="replyContent" style="padding-left:5px;margin-left:5px;border-left:#b6b6b6 2px solid;margin-right:0"><i>> about one year ago.</i></blockquote><blockquote name="replyContent" style="padding-left:5px;margin-left:5px;border-left:#b6b6b6 2px solid;margin-right:0"><i><br></i></blockquote><blockquote name="replyContent" style="padding-left:5px;margin-left:5px;border-left:#b6b6b6 2px solid;margin-right:0"><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>