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



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