[Pw_forum] q not allowed in example07

[Peng Tao]

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
-------------------------------------------------------------------