Dear all,<div><br></div><div>It seems very strange that when I run the example07: The error of  "q not allowed" </div><div>occurs when the command q2r.x is executed. I use the identical parameters as the </div><div>example and do not change anything except the out_dir and pp_dir.</div><div><br></div><div>Here are my input and output files:</div><div>--------------------------------------------------------------------------------------------------</div><div>al.scf.fit.in</div><div><div> &control</div><div>    calculation='scf'</div><div>    restart_mode='from_scratch',</div><div>    prefix='al',</div><div>    wf_collect=.true.</div><div>    pseudo_dir = '/home/soft/q-e-scm-2009-07-04/espresso/pseudo/',</div><div>    outdir='/home/taopeng/Documents/pwscf/examples/example07/trat/'</div><div> /</div><div> &system</div><div>    ibrav=  2, celldm(1) =7.5, nat= 1, ntyp= 1,</div><div>    ecutwfc =15.0,</div><div>    occupations='smearing', smearing='methfessel-paxton', degauss=0.05,</div><div>    la2F = .true.,</div><div> /</div><div> &electrons</div><div>    conv_thr =  1.0d-8</div><div>    mixing_beta = 0.7</div><div> /</div><div>ATOMIC_SPECIES</div><div> Al  26.98 Al.pz-vbc.UPF</div><div>ATOMIC_POSITIONS</div><div> Al 0.00 0.00 0.00</div><div>K_POINTS {automatic}</div><div> 16 16 16  0 0 0</div><div>------------------------------------------------------------------------------------------------</div><div>al.scf.in</div><div><div> &control</div><div>    calculation='scf'</div><div>    restart_mode='from_scratch',</div><div>    prefix='al',</div><div>    wf_collect=.true.</div><div>    pseudo_dir = '/home/soft/q-e-scm-2009-07-04/espresso/pseudo/',</div><div>    outdir='/home/taopeng/Documents/pwscf/examples/example07/trat/'</div><div> /</div><div> &system</div><div>    ibrav=  2, celldm(1) =7.5, nat= 1, ntyp= 1,</div><div>    ecutwfc =15.0,</div><div>    occupations='smearing', smearing='methfessel-paxton', degauss=0.05</div><div> /</div><div> &electrons</div><div>    conv_thr =  1.0d-8</div><div>    mixing_beta = 0.7</div><div> /</div><div>ATOMIC_SPECIES</div><div> Al  26.98 Al.pz-vbc.UPF</div><div>ATOMIC_POSITIONS</div><div> Al 0.00 0.00 0.00</div><div>K_POINTS {automatic}</div><div> 8 8 8  0 0 0</div></div><div>--------------------------------------------------------------------------------------------</div><div>al.elph.in</div><div><div>Electron-phonon coefficients for Al</div><div> &inputph</div><div>  tr2_ph=1.0d-10,</div><div>  prefix='al',</div><div>  fildvscf='aldv',</div><div>  amass(1)=26.98,</div><div>  outdir='/home/taopeng/Documents/pwscf/examples/example07/trat/',</div><div>  fildyn='al.dyn',</div><div>  elph=.true.,</div><div>  trans=.true.,</div><div>  ldisp=.true.</div><div>  nq1=4, nq2=4, nq3=4</div><div> /</div></div><div>---------------------------------------------------------------------------------------------</div><div>q2r.in</div><div><div> &input</div><div>  zasr='simple',  fildyn='al.dyn', flfrc='Al444.fc', la2F=.true.</div><div> /</div></div><div>---------------------------------------------------------------------------------------------</div><div>q2r.out</div><div>............................</div><div><div>  reading force constants from file al.dyn8</div><div>  nqs=            6</div><div> q=  -0.50000000 -1.00000000  0.00000000</div><div> q=   0.00000000  1.00000000  0.50000000</div><div> q=   0.00000000 -1.00000000 -0.50000000</div><div> q=   0.50000000  1.00000000  0.00000000</div><div> q=  -1.00000000 -0.50000000  0.00000000</div><div> q=   0.00000000 -0.50000000 -1.00000000</div><div><br></div><div>      q-space grid ok, #points =   64</div><div><br></div><div>      fft-check success (sum of imaginary terms < 10^-12)</div><div> </div><div>   Preparing gamma for a2F </div><div> </div><div><br></div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div>     from init : error #         1</div><div>     q not allowed</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div><br></div><div>     stopping ...</div></div><div><br></div><div>Thanks in advance!</div><div><br></div><div>Warmest regards,</div><div>Peng Tao</div><br><br><span><br>--<br>-------------------------------------------------------------------<br>PH.D. candidate Peng Tao <br>Magnetism and Magnetic Materials Division<br>National Laboratory for Material Science<br>Institute of Metal Research, Chinese Academy of Sciences<br>Phone  +86-024-83978751<br>-------------------------------------------------------------------</span></div><br><br><br>