<html><head></head><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px"><div id="yui_3_16_0_1_1445916930736_3800" dir="ltr"><span id="yui_3_16_0_1_1445916930736_4205" class="">What I have is an interface between semiconductor and semimetallic. To do so, I have followed the instructions of Mr. Giuseppe, see below. but i got this error: </span><span style="color: rgb(35, 2, 20); font-family: 'Andale Mono'; font-size: 12px; background-color: rgb(249, 249, 249);" id="yui_3_16_0_1_1445916930736_5046" class=""> incompatible nr1x or nr2x</span></div><div id="yiv7970480332yui_3_16_0_1_1445757297839_2426" class=""></div><div id="yui_3_16_0_1_1445916930736_3800" dir="ltr" class=""><span id="yui_3_16_0_1_1445916930736_5049">people said this happen because the lattice parameters of the two systems making the interface are different. </span> </div><div id="yui_3_16_0_1_1445916930736_3800" dir="ltr"><font size="1" id="yui_3_16_0_1_1445916930736_4856"><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4442" class=""> export FILEA="molecule+surface"</span><br clear="none" style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4444" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4446" class="">> export INPFILE=$FILEA-cha.inp</span><br clear="none" style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4448" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4450" class="">> export OUTFILE=$FILEA-cha.out</span><br clear="none" style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4452" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4454" class="">> echo " $FILEA"</span><br clear="none" style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4456" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4458" class="">> echo " $INPFILE"</span><br clear="none" style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4460" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4462" class="">> echo " $OUTFILE"</span><br clear="none" style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4464" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4466" class="">> cat > $INPFILE << EOF</span><br clear="none" style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4468" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4470" class="">> &inputpp</span><br clear="none" style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4472" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4474" class="">> prefix = '$FILEA'</span><br clear="none" style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4476" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4478" class="">> outdir = '$TMP_DIR/'</span><br clear="none" style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4480" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4482" class="">> filplot = '$FILEA-cha.dat'</span><br clear="none" style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4484" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4486" class="">> plot_num= 0</span><br clear="none" style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4488" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4490" class="">> /</span><br clear="none" style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4492" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4494" class="">> EOF</span><br clear="none" style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4496" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4498" class="">> $PARA_PREFIX $ESPRESSO/pp.x $PARA_POSTFIX < $INPFILE >> $OUTFILE</span><br clear="none" style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4500" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4502" class="">></span><br clear="none" style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4504" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4506" class="">> export FILEB="molecule"</span><br clear="none" style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4508" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4510" class="">> export INPFILE=$FILEB-cha.inp</span><br clear="none" style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4512" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4514" class="">> export OUTFILE=$FILEB-cha.out</span><br clear="none" style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4516" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4518" class="">> echo " $FILEB"</span><br clear="none" style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4520" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4522" class="">> echo " $INPFILE"</span><br clear="none" style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4524" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4526" class="">> echo " $OUTFILE"</span><br clear="none" style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4528" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4530" class="">> cat > $INPFILE << EOF</span><br clear="none" style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4532" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4534" class="">> &inputpp</span><br clear="none" style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4536" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4538" class="">> prefix = '$FILEB'</span><br clear="none" style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4540" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4542" class="">> outdir = '$TMP_DIR/'</span><br clear="none" style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4544" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4546" class="">> filplot = '$FILEB-cha.dat'</span><br clear="none" style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4548" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4550" class="">> plot_num= 0</span><br clear="none" style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4552" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4554" class="">> /</span><br clear="none" style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4556" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4558" class="">> EOF</span><br clear="none" style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4560" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4562" class="">> $PARA_PREFIX $ESPRESSO/pp.x $PARA_POSTFIX < $INPFILE >> $OUTFILE</span><br clear="none" style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4564" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4566" class="">></span><br clear="none" style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4568" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4570" class="">></span><br clear="none" style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4572" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4574" class="">> export FILEC="surface"</span><br clear="none" style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4576" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4578" class="">> export INPFILE=$FILEC-cha.inp</span><br clear="none" style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4580" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4582" class="">> export OUTFILE=$FILEC-cha.out</span><br clear="none" style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4584" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4586" class="">> echo " $FILEC"</span><br clear="none" style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4588" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4590" class="">> echo " $INPFILE"</span><br clear="none" style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4592" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4594" class="">> echo " $OUTFILE"</span><br clear="none" style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4596" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4598" class="">> cat > $INPFILE << EOF</span><br clear="none" style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4600" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4602" class="">> &inputpp</span><br clear="none" style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4604" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4606" class="">> prefix = '$FILEC'</span><br clear="none" style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4608" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4610" class="">> outdir = '$TMP_DIR/'</span><br clear="none" style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4612" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4614" class="">> filplot = '$FILEC-cha.dat'</span><br clear="none" style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4616" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4618" class="">> plot_num= 0</span><br clear="none" style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4620" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4622" class="">> /</span><br clear="none" style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4624" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4626" class="">> EOF</span><br clear="none" style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4628" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4630" class="">> $PARA_PREFIX $ESPRESSO/pp.x $PARA_POSTFIX < $INPFILE >> $OUTFILE</span><br clear="none" style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4632" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4634" class="">></span><br clear="none" style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4636" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4638" class="">> export FILE="rho-int-$FILEA"</span><br clear="none" style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4640" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4642" class="">> export INPFILE=$FILE.inp</span><br clear="none" style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4644" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4646" class="">> export OUTFILE=$FILE.out</span><br clear="none" style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4648" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4650" class="">> echo " $FILE"</span><br clear="none" style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4652" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4654" class="">> echo " $INPFILE"</span><br clear="none" style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4656" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4658" class="">> echo " $OUTFILE"</span><br clear="none" style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4660" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4662" class="">> cat > $INPFILE << EOF</span><br clear="none" style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4664" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4666" class="">> &inputpp</span><br clear="none" style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4668" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4670" class="">> /</span><br clear="none" style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4672" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4674" class="">> &plot</span><br clear="none" style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4676" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4678" class="">> nfile = 3</span><br clear="none" style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4680" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4682" class="">> filepp(1) = '$FILEA-cha.dat'</span><br clear="none" style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4684" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4686" class="">> weight(1) = 1.0</span><br clear="none" style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4688" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4690" class="">> filepp(2) = '$FILEB-cha.dat'</span><br clear="none" style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4692" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4694" class="">> weight(2) = -1.0</span><br clear="none" style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4696" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4698" class="">> filepp(3) = '$FILEC-cha.dat'</span><br clear="none" style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4700" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4702" class="">> weight(3) = -1.0</span><br clear="none" style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4704" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4706" class="">> iflag = 3</span><br clear="none" style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4708" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4710" class="">> output_format = 5</span><br clear="none" style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4712" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4714" class="">> fileout = '$FILE.plot'</span><br clear="none" style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4716" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4718" class="">> e1(1) =1.0, e1(2)=1.0, e1(3) = 0.0,</span><br clear="none" style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4720" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4722" class="">> e2(1) =0.0, e2(2)=0.0, e2(3) = 1.0,</span><br clear="none" style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4724" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4726" class="">> nx=56, ny=40</span><br clear="none" style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4728" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4730" class="">> /</span><br clear="none" style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4732" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1445916930736_4734" class="">> EOF</span></font><span><br></span></div> <br><div class="qtdSeparateBR"><br><br></div><div class="yahoo_quoted" style="display: block;"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px;"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px;"> <div dir="ltr"> <font size="2" face="Arial"> On Sunday, October 25, 2015 3:12 AM, Lorenzo Paulatto <lorenzo.paulatto@impmc.upmc.fr> wrote:<br> </font> </div> <br><br> <div class="y_msg_container">Dear Jaret,<br clear="none">please give more detail.<br clear="none">kind regards<br clear="none"><div class="yqt8238028954" id="yqtfd19073"><br clear="none">On Sunday, October 25, 2015 07:23:25 AM Jaret Qi wrote:<br clear="none">> Dear QE users,I am trying to get charge density plot for an interface btw a<br clear="none">> semiconductor and semi-metallic. but i'm getting this error: <br clear="none">> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br clear="none">> %%% Error in routine chdens (1): incompatible nr1x or<br clear="none">> nr2x %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br clear="none">> %%%%%%%% I know it is due the mismatch btw the interface structures. but<br clear="none">> this could not fix, i mean i can't make their lattice parameter same. Any<br clear="none">> suggestions? Jaret,ASU</div><br clear="none"><br clear="none">-- <br clear="none">Dr. Lorenzo Paulatto<br clear="none">IdR @ IMPMC -- CNRS & Université Paris 6<br clear="none">+33 (0)1 44 275 084 / skype: paulatz<br clear="none"><a shape="rect" href="http://www.impmc.upmc.fr/~paulatto/" target="_blank">http://www.impmc.upmc.fr/~paulatto/</a><br clear="none">23-24/4é16 Boîte courrier 115<br clear="none">4 place Jussieu 75252 Paris Cédex 05<div class="yqt8238028954" id="yqtfd63313"><br clear="none"></div><br><br></div> </div> </div> </div></div></body></html>