<div>Dear users,</div><div><br></div><div>I'm computing the anharmonic scattering time for bulk Silicon. While pw and ph work as expected, d3 crashes. It seems there is some missing parameter. Is "fild0rho" necessary? Below are the scripts. </div>
<div><br></div><div>Any help is greatly appreciated. </div><div><br></div><div>Thanks,</div><div><br></div><div>Giuseppe</div><div><br></div><div><b><a href="http://si.pw.in">si.pw.in</a>:</b></div><div><br></div><div> &system</div>
<div> ibrav=2, celldm(1)=10.20, nat=2, ntyp=1,</div><div> ecutwfc =16.0</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> Si 28.0855 Si.vbc.UPF</div><div>ATOMIC_POSITIONS</div><div> Si 0.00 0.00 0.00</div><div> Si 0.25 0.25 0.25</div><div>K_POINTS</div><div> 10</div><div> 0.1250000 0.1250000 0.1250000 1.00</div><div> 0.1250000 0.1250000 0.3750000 3.00</div>
<div> 0.1250000 0.1250000 0.6250000 3.00</div><div> 0.1250000 0.1250000 0.8750000 3.00</div><div> 0.1250000 0.3750000 0.3750000 3.00</div><div> 0.1250000 0.3750000 0.6250000 6.00</div><div> 0.1250000 0.3750000 0.8750000 6.00</div>
<div> 0.1250000 0.6250000 0.6250000 3.00</div><div> 0.3750000 0.3750000 0.3750000 1.00</div><div> 0.3750000 0.3750000 0.6250000 3.00</div><div><br></div><div><b><a href="http://si.ph.in">si.ph.in</a>:</b></div>
<div><br></div><div><div>phonons of Si</div><div> &inputph</div><div> tr2_ph=1.0d-14,</div><div> ldisp=.true.,</div><div> nq1=4, nq2=4, nq3=4</div><div> amass(1)=28.0855,</div><div> amass(2)=28.0855,</div><div> prefix='PH',</div>
<div> outdir='tmp/',</div><div> fildyn='si.dyn',</div><div> fildrho = 'si.drho',</div><div> /</div></div><div><br></div><div><b><a href="http://si.d3.in">si.d3.in</a>:</b></div><div><br></div><div>
<div>anharm at the X-point</div><div>&inputph</div><div> prefix = 'PH',</div><div> fildrho = 'si.din',</div><div> amass(1) = 28.0855,</div><div> amass(2) = 28.0855,</div><div> outdir = 'tmp/',</div>
<div> fildyn = 'si.anh',</div><div> /</div><div> </div></div><div><br></div><div><br></div><div><br></div><div><br></div>