Dear all,<div><br></div><div>It seems very strange that when I run the example07: The error of &nbsp;"q not allowed"&nbsp;</div><div>occurs when the command q2r.x is executed. I use the identical parameters as the&nbsp;</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>&nbsp;&amp;control</div><div>&nbsp; &nbsp; calculation='scf'</div><div>&nbsp; &nbsp; restart_mode='from_scratch',</div><div>&nbsp; &nbsp; prefix='al',</div><div>&nbsp; &nbsp; wf_collect=.true.</div><div>&nbsp; &nbsp; pseudo_dir = '/home/soft/q-e-scm-2009-07-04/espresso/pseudo/',</div><div>&nbsp; &nbsp; outdir='/home/taopeng/Documents/pwscf/examples/example07/trat/'</div><div>&nbsp;/</div><div>&nbsp;&amp;system</div><div>&nbsp; &nbsp; ibrav= &nbsp;2, celldm(1) =7.5, nat= 1, ntyp= 1,</div><div>&nbsp; &nbsp; ecutwfc =15.0,</div><div>&nbsp; &nbsp; occupations='smearing', smearing='methfessel-paxton', degauss=0.05,</div><div>&nbsp; &nbsp; la2F = .true.,</div><div>&nbsp;/</div><div>&nbsp;&amp;electrons</div><div>&nbsp; &nbsp; conv_thr = &nbsp;1.0d-8</div><div>&nbsp; &nbsp; mixing_beta = 0.7</div><div>&nbsp;/</div><div>ATOMIC_SPECIES</div><div>&nbsp;Al &nbsp;26.98 Al.pz-vbc.UPF</div><div>ATOMIC_POSITIONS</div><div>&nbsp;Al 0.00 0.00 0.00</div><div>K_POINTS {automatic}</div><div>&nbsp;16 16 16 &nbsp;0 0 0</div><div>------------------------------------------------------------------------------------------------</div><div>al.scf.in</div><div><div>&nbsp;&amp;control</div><div>&nbsp; &nbsp; calculation='scf'</div><div>&nbsp; &nbsp; restart_mode='from_scratch',</div><div>&nbsp; &nbsp; prefix='al',</div><div>&nbsp; &nbsp; wf_collect=.true.</div><div>&nbsp; &nbsp; pseudo_dir = '/home/soft/q-e-scm-2009-07-04/espresso/pseudo/',</div><div>&nbsp; &nbsp; outdir='/home/taopeng/Documents/pwscf/examples/example07/trat/'</div><div>&nbsp;/</div><div>&nbsp;&amp;system</div><div>&nbsp; &nbsp; ibrav= &nbsp;2, celldm(1) =7.5, nat= 1, ntyp= 1,</div><div>&nbsp; &nbsp; ecutwfc =15.0,</div><div>&nbsp; &nbsp; occupations='smearing', smearing='methfessel-paxton', degauss=0.05</div><div>&nbsp;/</div><div>&nbsp;&amp;electrons</div><div>&nbsp; &nbsp; conv_thr = &nbsp;1.0d-8</div><div>&nbsp; &nbsp; mixing_beta = 0.7</div><div>&nbsp;/</div><div>ATOMIC_SPECIES</div><div>&nbsp;Al &nbsp;26.98 Al.pz-vbc.UPF</div><div>ATOMIC_POSITIONS</div><div>&nbsp;Al 0.00 0.00 0.00</div><div>K_POINTS {automatic}</div><div>&nbsp;8 8 8 &nbsp;0 0 0</div></div><div>--------------------------------------------------------------------------------------------</div><div>al.elph.in</div><div><div>Electron-phonon coefficients for Al</div><div>&nbsp;&amp;inputph</div><div>&nbsp; tr2_ph=1.0d-10,</div><div>&nbsp; prefix='al',</div><div>&nbsp; fildvscf='aldv',</div><div>&nbsp; amass(1)=26.98,</div><div>&nbsp; outdir='/home/taopeng/Documents/pwscf/examples/example07/trat/',</div><div>&nbsp; fildyn='al.dyn',</div><div>&nbsp; elph=.true.,</div><div>&nbsp; trans=.true.,</div><div>&nbsp; ldisp=.true.</div><div>&nbsp; nq1=4, nq2=4, nq3=4</div><div>&nbsp;/</div></div><div>---------------------------------------------------------------------------------------------</div><div>q2r.in</div><div><div>&nbsp;&amp;input</div><div>&nbsp; zasr='simple', &nbsp;fildyn='al.dyn', flfrc='Al444.fc', la2F=.true.</div><div>&nbsp;/</div></div><div>---------------------------------------------------------------------------------------------</div><div>q2r.out</div><div>............................</div><div><div>&nbsp; reading force constants from file al.dyn8</div><div>&nbsp; nqs= &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;6</div><div>&nbsp;q= &nbsp;-0.50000000 -1.00000000 &nbsp;0.00000000</div><div>&nbsp;q= &nbsp; 0.00000000 &nbsp;1.00000000 &nbsp;0.50000000</div><div>&nbsp;q= &nbsp; 0.00000000 -1.00000000 -0.50000000</div><div>&nbsp;q= &nbsp; 0.50000000 &nbsp;1.00000000 &nbsp;0.00000000</div><div>&nbsp;q= &nbsp;-1.00000000 -0.50000000 &nbsp;0.00000000</div><div>&nbsp;q= &nbsp; 0.00000000 -0.50000000 -1.00000000</div><div><br></div><div>&nbsp; &nbsp; &nbsp; q-space grid ok, #points = &nbsp; 64</div><div><br></div><div>&nbsp; &nbsp; &nbsp; fft-check success (sum of imaginary terms &lt; 10^-12)</div><div>&nbsp;</div><div>&nbsp; &nbsp;Preparing gamma for a2F&nbsp;</div><div>&nbsp;</div><div><br></div><div>&nbsp;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div>&nbsp; &nbsp; &nbsp;from init : error # &nbsp; &nbsp; &nbsp; &nbsp; 1</div><div>&nbsp; &nbsp; &nbsp;q not allowed</div><div>&nbsp;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div><br></div><div>&nbsp; &nbsp; &nbsp;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 &nbsp;+86-024-83978751<br>-------------------------------------------------------------------</span></div><br><br><br>