[Pw_forum] q not allowed in example07

[Peng Tao]

Yes,I have tried for several times yesterday (The words "right now" I've chosen), copied the file of run_example with nothing changed.


> -----Original Messages-----
> From: "Peng Tao" <ptao10b at imr.ac.cn>
> Sent Time: Wednesday, July 11, 2012
> To: giannozz at democritos.it, "PWSCF Forum" <pw_forum at pwscf.org>
> Cc: 
> Subject: Re: [Pw_forum] q not allowed in example07
> 
> Thank you for your reply!
> 
> My QE version is 4.3.2. "wf_collect=.true." is just set to run parallel, and I keep other parameters unchanged.
> And I find that the error always exists in both serial and parallel cases. The error did not happen when I tried to
> calculate the example07 for the first time about one year ago.
> 
> Right now I copy the file of run_example, and run the example in serial. Unfortunately the same error occurs again:
> 
>  Preparing gamma for a2F
>  
>  
>   %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>       from init : error #         1
>       q not allowed
>   %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>       stopping ...
> 
> And my input files copied from example(keeping everything unchanged except ppdir and outdir):
> ------------------------------------------------------------------
> al.scf.fit.in
> ------------------------------------------------------------------
>  &control
>     calculation='scf'
>     restart_mode='from_scratch',
>     prefix='al',
>     pseudo_dir = '/home/soft/q-e-scm-2009-07-04/espresso/pseudo/',
>     outdir='/home/taopeng/Documents/pwscf/examples/example07/trat/'
>  /
>  &system
>     ibrav=  2, celldm(1) =7.5, nat= 1, ntyp= 1,
>     ecutwfc =15.0,
>     occupations='smearing', smearing='methfessel-paxton', degauss=0.05,
>     la2F = .true.,
>  /
>  &electrons
>     conv_thr =  1.0d-8
>     mixing_beta = 0.7
>  /
> ATOMIC_SPECIES
>  Al  26.98 Al.pz-vbc.UPF
> ATOMIC_POSITIONS
>  Al 0.00 0.00 0.00
> K_POINTS {automatic}
>  16 16 16  0 0 0
> ----------------------------------------------------------------------------
> al.scf.in
>  &control
>     calculation='scf'
>     restart_mode='from_scratch',
>     prefix='al',
>     pseudo_dir = '/home/soft/q-e-scm-2009-07-04/espresso/pseudo/',
>     outdir='/home/taopeng/Documents/pwscf/examples/example07/trat/'
>  /
>  &system
>     ibrav=  2, celldm(1) =7.5, nat= 1, ntyp= 1,
>     ecutwfc =15.0,
>     occupations='smearing', smearing='methfessel-paxton', degauss=0.05
>  /
>  &electrons
>     conv_thr =  1.0d-8
>     mixing_beta = 0.7
>  /
> ATOMIC_SPECIES
>  Al  26.98 Al.pz-vbc.UPF
> ATOMIC_POSITIONS
>  Al 0.00 0.00 0.00
> K_POINTS {automatic}
>  8 8 8  0 0 0
> ----------------------------------------------------------------------------
> al.elph.in
> ---------------------------------------------------------------------------
> Electron-phonon coefficients for Al
>  &inputph
>   tr2_ph=1.0d-10,
>   prefix='al',
>   fildvscf='aldv',
>   amass(1)=26.98,
>   outdir='/home/taopeng/Documents/pwscf/examples/example07/trat/',
>   fildyn='al.dyn',
>   elph=.true.,
>   trans=.true.,
>   ldisp=.true.
>   nq1=4, nq2=4, nq3=4
>  /
> ----------------------------------------------------------------------------
> q2r.in
> ----------------------------------------------------------------------------
> &input
>   zasr='simple',  fildyn='al.dyn', flfrc='Al444.fc', la2F=.true.
>  /
> 
> ------------------------------------------------------------------------------
> Please help me! Thanks in advance.
> 
> Warmest regards,
> Peng Tao
> 
> 
> 
> 
> 
> 
> 
> 
> 
> 
> -------------------------------------------------------------------------------
> > -----Original Messages-----
> > From: "Paolo Giannozzi" <giannozz at democritos.it>
> > Sent Time: Wednesday, July 11, 2012
> > To: "PWSCF Forum" <pw_forum at pwscf.org>
> > Cc: 
> > Subject: Re: [Pw_forum] q not allowed in example07
> > 
> > 
> > On Jul 11, 2012, at 8:33 , Peng Tao wrote:
> > 
> > > I use the identical parameters as the example and do not change  
> > > anything
> > > except the out_dir and pp_dir.
> > 
> > not true: this
> > 
> > >     wf_collect=.true.
> > 
> > is not in the example. And you haven't explained
> > - which version of the code you are talking about
> > - if you are running in serial or in parallel, and how in the latter  
> > case
> > - whether the unmodified example works
> > 
> > P.
> > ---
> > Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> > Phone +39-0432-558216, fax +39-0432-558222
> > 
> > 
> > 
> > 
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> 
> 
> 
> --
> -------------------------------------------------------------------
> PH.D. candidate Peng Tao 
> Magnetism and Magnetic Materials Division
> National Laboratory for Material Science
> Institute of Metal Research, Chinese Academy of Sciences
> Phone  +86-024-83978751
> -------------------------------------------------------------------
> 
> 
> 
> 
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> Pw_forum at pwscf.org
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--
-------------------------------------------------------------------
PH.D. candidate Peng Tao 
Magnetism and Magnetic Materials Division
National Laboratory for Material Science
Institute of Metal Research, Chinese Academy of Sciences
Phone  +86-024-83978751
-------------------------------------------------------------------



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