[Pw_forum] q not allowed in example07

[Peng Tao]

Dear all,


It seems very strange that when I run the example07: The error of  "q not allowed" 
occurs when the command q2r.x is executed. I use the identical parameters as the 
example and do not change anything except the out_dir and pp_dir.


Here are my input and output files:
--------------------------------------------------------------------------------------------------
al.scf.fit.in
 &control
    calculation='scf'
    restart_mode='from_scratch',
    prefix='al',
    wf_collect=.true.
    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',
    wf_collect=.true.
    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.
 /
---------------------------------------------------------------------------------------------
q2r.out
............................
  reading force constants from file al.dyn8
  nqs=            6
 q=  -0.50000000 -1.00000000  0.00000000
 q=   0.00000000  1.00000000  0.50000000
 q=   0.00000000 -1.00000000 -0.50000000
 q=   0.50000000  1.00000000  0.00000000
 q=  -1.00000000 -0.50000000  0.00000000
 q=   0.00000000 -0.50000000 -1.00000000


      q-space grid ok, #points =   64


      fft-check success (sum of imaginary terms < 10^-12)
 
   Preparing gamma for a2F 
 


 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from init : error #         1
     q not allowed
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%


     stopping ...


Thanks in advance!


Warmest regards,
Peng Tao



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