[Pw_forum] A problem K_POINTS nq and q2r.x in calculation of dispersion curve and DOS.

[shoutian sun]

>Dear all,
>I set 5 5 5  1 1 1 in K_POINTS {automatic} and nq1=3, nq2=2, nq3=2 in &inputph,then I got  a series of al.dyn...,after that I calculate 
>force constants with q2r.x,and the errors appeared in q2r.in.out. 
>
>If set 5 5 5  1 1 1 inK_POINTS {automatic} and nq1=3, nq2=3, nq3=3 in &inputph everything is OK, so can anyone tell me the reasons?
>
>Thank you so much.
>
>&control
>    calculation='scf'
>    restart_mode='from_scratch',
>    tstress = .true.
>    tprnfor = .true.
>    prefix='al',
>    etot_conv_thr = 1.0E-6  ,
>    forc_conv_thr = 1.0D-5 ,
>    pseudo_dir = '/home/user/ecnuphyk/SUN/pseudo/',
>    outdir='/home/user/ecnuphyk/SUN/tmp/tmp4/'
> /
> &system
>    ibrav=  2, celldm(1) =7.6197064734844, nat= 1, ntyp= 1,
>    ecutwfc =25.0,
 >   occupations='smearing', smearing='methfessel-paxton', degauss=0.005,
> /
> &electrons
>    conv_thr =  1.0d-8
>    mixing_beta = 0.7
> /
>ATOMIC_SPECIES
> Al  26.98  Al.pw91-n-van.UPF
>ATOMIC_POSITIONS
> Al 0.00 0.00 0.00
>K_POINTS {automatic}
> 5 5 5  1 1 1
>*************************************************
>phonons of Al
> &inputph
 > tr2_ph=1.0d-14,
>  prefix='al',
>  ldisp=.true.,
>  trans=.true.,
>  nq1=3, nq2=2, nq3=2 ,
>  amass(1)=26.98,
>  outdir='/home/user/ecnuphyk/SUN/tmp/tmp4/',
>  fildyn='al.dyn',
> /
>*********************************************************
>[ecnuphyk at access001 a]$ more q2r.in.out
>  reading grid info from file al.dyn0
>  reading force constants from file al.dyn1
>  Dielectric Tensor not found
>  nqs=             1
> q=   0.00000000  0.00000000  0.00000000
>  reading force constants from file al.dyn2
 > nqs=             4
> q=   0.50000000 -0.50000000  0.50000000
> q=  -0.50000000  0.50000000  0.50000000
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>     from init : error #         1
>     q not allowed
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>     stopping ...
>*******************************************************


       
---------------------------------
雅虎邮箱，终生伙伴！ 
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20071025/a094c308/attachment.html>