<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman,new york,times,serif;font-size:12pt">Dear Elie,<br><br>Have you read a discussion tree about this message in the forum, or even simpler - User Guide?<br><br><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3"><span style=""></span>> ecutwfc = 60.D0</font></span><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3"><span style=""> <br></span>> C<span style=""> </span>12.00000<span style=""> </span>C.pz-rrkjus.UPF</font></span><br><br>You vast time with such kind unusually high cutoff energy with US-type pseudopotential for which is ecutwfc typically is about 25-30Ry. Besides, you should add "ecutrho", 8-10 times of ecutwfc. For more information please see User Guide in your QE distribution directory.<br><div><span style="font-family: 'Courier New';"
lang="EN-GB"><font size="3"><br>>smearing='XYZ'</font></span><br><br>Is it really used in your calculations?<br><br>Bests,<br>Eyvaz.<br>-------------------------------------------------------------------<br></div>Prof. Eyvaz Isaev, <br>Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden <br>Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, <br>isaev@ifm.liu.se, eyvaz_isaev@yahoo.com<div><br></div><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"> <div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"> <p class="MsoPlainText" style="margin: 0in 0in 0pt;"><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3"><span style=""> </span>/</font></span></p>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3"><span style=""> </span>&system<span style=""> </span></font></span></p>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3"><span style=""> </span>ibrav=<span style=""> </span>4, celldm(1) =4.608737, celldm(3)=5.330410, nat=4, ntyp= 1,</font></span></p>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3"><span style=""> </span>ecutwfc = 60.D0, nosym=.true.,occupations='smearing', smearing='XYZ', degauss=0.01</font></span></p>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3">/</font></span></p>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3"><span style=""> </span>&electrons</font></span></p>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3"><span style=""> </span>conv_thr=1.D-8,<span style=""> </span></font></span></p>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3"><span style=""> </span>mixing_beta=0.1D0,</font></span></p>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3"><span style=""> </span>mixing_mode='local-TF'</font></span></p>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3"><span style=""> </span>efield_cart(1) = 0.0,</font></span></p>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3"><span style=""> </span>efield_cart(2) = 0.0,</font></span></p>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3"><span style=""> </span>efield_cart(3) = 0.00275021,</font></span></p>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3"><span style=""> </span>/</font></span></p>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3">ATOMIC_SPECIES</font></span></p>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3"><span style=""> </span>C<span style=""> </span>12.00000<span style=""> </span>C.pz-rrkjus.UPF</font></span></p>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3">ATOMIC_POSITIONS crystal</font></span></p>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3"><span style=""> </span>C 0.000000<span style=""> </span>0.000000<span style=""> </span>0.000000<span style=""> </span></font></span></p>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3"><span style=""> </span>C 0.000000<span style=""> </span>0.000000<span style=""> </span>0.257692 </font></span></p>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3"><span style=""> </span>C 0.333333<span style=""> </span>-0.33333<span style=""> </span>0.000000<span style=""> </span></font></span></p>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3"><span style=""> </span>C -0.333333<span style=""> </span>0.33333<span style=""> </span>0.257692<span style=""> </span></font></span></p>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3"> </font></span></p>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3">K_POINTS automatic</font></span></p>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3"><span style=""> </span>20 20 1<span style=""> </span>0 0 0<span style=""> </span></font></span></p>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3"> </font></span></p>
Many thanks again..<br>
<br>
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