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" <ptao10b@imr.ac.cn><br>> Sent Time: Wednesday, July 11, 2012<br>> To: giannozz@democritos.it, "PWSCF Forum" <pw_forum@pwscf.org><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" <giannozz@democritos.it><br>> > Sent Time: Wednesday, July 11, 2012<br>> > To: "PWSCF Forum" <pw_forum@pwscf.org><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>> > Pw_forum@pwscf.org<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>> Pw_forum@pwscf.org<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>