[Pw_forum] q not allowed in example07
Peng Tao
ptao10b at imr.ac.cn
Mon Jul 16 02:17:54 CEST 2012
My mentor said perhaps the damage of evironmental parameters caused this problem.
-----Original Messages-----
From: "GAO Zhe" <flux_ray12 at 163.com>
Sent Time: Friday, July 13, 2012
To: "PWSCF Forum" <pw_forum at pwscf.org>
Cc:
Subject: Re: [Pw_forum] q not allowed in example07
I tried PHonon/examples/example03, for the el-ph calculation of FCC-Al, everything shows fine:
running the scf calculation with dense k-point grid... done
running the scf calculation... done
running the el-ph calculation... done
running q2r... done
running matdyn for frequency calculation... done
running matdyn for a2F(omega) calculation... done
running lambda.x for lambda calculation... done
I also tried it by QE v4.3.2 half year ago, also no any problem occurred.
"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.
--
GAO Zhe
CMC Lab, Materials Science & Engineering Department,
Seoul National University, South Korea
At 2012-07-12 20:49:53,"Peng Tao" <ptao10b at imr.ac.cn> wrote:
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 frustrated. Please help me!
Peng Tao
-----Original Messages-----
From: "Peng Tao" <ptao10b at imr.ac.cn>
Sent Time: Thursday, July 12, 2012
To: "PWSCF Forum" <pw_forum at pwscf.org>, giannozz at democritos.it
Cc:
Subject: Re: [Pw_forum] q not allowed in example07-----Original Messages-----From: "Paolo Giannozzi" <giannozz at democritos.it>Sent Time: Wednesday, July 11, 2012To: "PWSCF Forum" <pw_forum at pwscf.org>Cc: Subject: Re: [Pw_forum] q not allowed in example07On Jul 11, 2012, at 13:50 , Peng Tao wrote:
> The error did not happen when I tried to calculate the example07 > for the first time> about one year ago.
and if you try now? without changing anything in example07?
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
> -------------------------------------------------------------------
>
>
>
>
> _______________________________________________
> 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
-------------------------------------------------------------------
--
-------------------------------------------------------------------
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
-------------------------------------------------------------------
--
-------------------------------------------------------------------
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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