<div dir="ltr"><div>Dear all,<br><br></div>I am using quantum espresso v 5.0.2. When I want to calculate the anharmonic IFCs for a q-point (not equal to gamma point), I get the following error: <br><br><br clear="all"><div>

<div>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     Error in routine d3_setup (2):<br>     Wrong drho for q<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br>     stopping ...<br><br></div><div>The problem occurs because the drho files are not written. My question is, why aren't the drho files written even though I have specified the 'fildrho' tag in the <a href="http://ph.in">ph.in</a> file?<br>

<br></div><div>Here's my <a href="http://ph.in">ph.in</a> and <a href="http://d3.in">d3.in</a> files. The system is 2-atom Si.<br><br></div><div><a href="http://Si.ph.in">Si.ph.in</a>:<br><br>phonon of Silicon<br>  &inputph<br>

     tr2_ph=1.0d-12,<br>     amass(1)=28.0855,<br>     prefix='Si',<br>     outdir='./',<br>     fildyn='Si.dyn',<br>     fildrho='Si.drho'<br>  /<br>0.100000000000000E+00,-0.100000000000000E+00,0.100000000000000E+00<br>

<br></div><div><a href="http://Si.d3.in">Si.d3.in</a>:<br><br>Anharmonic calc of Silicon<br>  &inputph<br>    prefix='Si',<br>    amass(1)=28.0855,<br>    fildrho='Si.drho',<br>    fild0rho='Si.drho',<br>

    fildyn='Si.anh',<br>  /<br>0.100000000000000E+00,-0.100000000000000E+00,0.100000000000000E+00<br><br></div><div>Any help in this regards, would be deeply appreciated.<br><br></div><div>Best regards,<br><br></div>

<div>Aaditya<br><br></div><div>-- <br><div dir="ltr"><div>"Stay hungry. Stay Foolish" - Steve Jobs</div><div>
<br></div><div>Om Sri Sairam</div>Best Regards,<br>Aaditya Manjanath<div>PhD Engineering Programme</div><div>Interdisciplinary Program - Nanoscience and Engineering</div><div>Indian Institute of Science</div><div>Bangalore - 560012<br>


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