<html><head><meta http-equiv="Content-Type" content="text/html charset=iso-8859-1"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;">Dear all,<div><br></div><div>We have a rather big system (a=b=c= 20 angs) of 646 atoms, 2160 states. We are running it at the Gamma point with PBE functional (no hybrid). </div><div>Here are our settings:</div><div>We use 6*12=72 processors.</div><div>Task groups = 1</div><div>We set nr1s, nr2s and nr3s to 216, so that 72 is a divisor of 216, as suggest in the manual (we are using USPP, ecut=48 Ry, ecutRho=10*ecut).</div><div>FFTs are performed on a 6*6 grid (option ndiag=36).</div><div><br></div><div>The job runs for 1 hour (I set this limit for the test in the queuing system) but QE cannot perform even the 1st step of the SCF cycle (last lines of output = iteration # 1 ecut= 48.00 Ry beta=0.20</div><div> Davidson diagonalization with overlap).</div><div><br></div><div>Are the above settings wrong? Or should we just use more processors? </div><div>Could the openmp option be useful in this case?</div><div><br></div><div>Thank you for your hints,</div><div>Best,</div><div>Pascal</div><div><br><div apple-content-edited="true">
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