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<body class='hmmessage'><div dir='ltr'>Dear quantum espresso user<div>I'm running phonon calculation for bulk graphene C6 in Hexagonal structure all calculation done except plotband.x makes error </div><div><br></div><div>error reading k_point # 1<br><div>I change the K_point many time put still I have this error</div></div><div> </div><div><br></div><div><div># phonon calculation on a (444) uniform grid of q-points</div><div>cat > C6.ph.in << EOF</div><div>phonons of C6</div><div> &inputph</div><div> tr2_ph=1.0d-10,</div><div> prefix='C6',</div><div> ldisp=.true.,</div><div> nq1=2, nq2=2, nq3=1</div><div> amass(1)=12.0107,</div><div> outdir='$TMP_DIR/',</div><div> fildyn='C6.dyn',</div><div> /</div><div>EOF</div><div>$ECHO " running the phonon calculation ...\c"</div><div>$PH_COMMAND <C6.ph.in > C6.ph.out</div></div><div><br></div><div><div>$ECHO " transforming C(q) => C(R)...\c"</div><div>$Q2R_COMMAND < q2r.in > q2r.out</div><div>check_failure $?</div><div>$ECHO " done"</div><div><br></div><div>cat > matdyn.in <<EOF</div><div> &input</div><div> asr='simple', amass(1)=12.0107,</div><div> flfrc='C6444.fc', flfrq='C6.freq',q_in_band_form=.true.</div><div>/</div><div> 5</div><div> 0.0000 0.0000 0.0000 40</div><div> 0.5000 0.0000 0.0000 40</div><div> 0.6667 0.3333 0.0000 40</div><div> 0.0000 0.0000 0.0000 40</div><div> 0.5000 0.0000 0.5000 40</div><div>EOF</div><div><br></div><div>$ECHO " recalculating omega(q) from C(R)...\c"</div></div><div><div>#plot band</div><div>cat > plotband.in <<EOF</div><div>C6.freq</div><div>0 1500</div><div>freq.plot</div><div>freq.ps</div><div>0.0</div><div>50 0.0</div><div>EOF</div></div><div><br></div><div><br></div><div>thanks in advance</div><div><br></div><div><br></div><div><br></div> </div></body>
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