<div style="line-height:1.7;color:#000000;font-size:14px;font-family:arial">Well, the error actually is very small, please check carefully next time, since this must only due to your own careless~<br>in &system, to define the number of band, we use the parameter "nbnd" instead of "nband"......<br><br><div>--<br>GAO Zhe<br>CMC Lab, Materials Science & Engineering Department,<br>Seoul National University, South Korea<br>
</div><div id="divNeteaseMailCard"></div><br>At 2012-07-10 17:09:37,"Sohail Ahmad" <sohailphysics@yahoo.co.in> wrote:<br> <blockquote id="isReplyContent" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid"><table border="0" cellpadding="0" cellspacing="0"><tbody><tr><td style="font: inherit;" valign="top">Dear QE users<br><br>I am unable to understand the reason behind error #19<br>Kindly help<br><br><br>----<br>http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO<br><br> Current dimensions of program PWSCF are:<br> Max number of different atomic species (ntypx) = 10<br> Max number of k-points (npk) = 40000<br> Max angular momentum in pseudopotentials (lmaxx) = 3<br> Waiting for input...<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> from read_namelists : error # 19<br> reading namelist
system<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br> stopping ...<br>-------------------------------<br>#!/bin/sh<br><br>for i in 30 35 40 45 50 55 60 65<br>do<br><br>#j=$[$i*8]<br>echo " calculation ecutoff $i is running "<br><br>cat >> MoS2$i.in << EOF<br> &control<br> calculation = 'scf',<br> restart_mode = 'from_scratch',<br> prefix = 'MoS2',<br> pseudo_dir = '/home/sohail/espresso-4.2.1/pseudo',<br> outdir = './OUT'<br> /<br> &system<br> ibrav = 4, celldm(1) = 5.9715031, celldm(3) = 3.89, nat = 6, ntyp = 2,<br> ecutwfc = $i,<br> ecutrho = 300,<br> nband = 10,<br> occupations = 'smearing', smearing = 'gaussian', degauss= 0.001,<br> nspin = 2,<br> starting_magnetization(1) = 0.5d0,<br> /<br> &electrons<br> mixing_beta = 0.3,<br> conv_thr =
1.0d-9,<br> /<br>ATOMIC_SPECIES<br>Mo 95.96 Mo.pbe-paw-nh.UPF<br>S 32.06 S.pbe-van_bm.UPF<br>ATOMIC_POSITIONS {crystal}<br>Mo 0.33333333 0.66666667 0.25000000<br>Mo 0.66666667 0.33333333 0.75000000<br>S 0.33333333 0.66666667 0.62000000<br>S 0.66666667 0.33333333 0.12000000<br>S 0.66666667 0.33333333 -0.62000000<br>S 0.33333333 0.66666667 -0.12000000<br>K_POINTS AUTOMATIC<br>4 4 4 1 1 1<br>EOF<br>pw.x < MoS2$i.in> MoS2$i.out<br><br>rm -rf OUT/*<br><br>done<br>---------------------------------------------------<br>Sohail Ahmad<br>King Khalid University<br>Saudi Arabia<br><br></td></tr></tbody></table></blockquote></div><br><br><span title="neteasefooter"><span id="netease_mail_footer"></span></span>