<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;">I am trying to check the <span style="font-style: italic; text-decoration: underline;">convergence test</span> of the total energy of the system as a function of cut off energy for <span style="text-decoration: underline;">MoS2 as first step in QE calculation</span><br><br>My input file is attached, i am getting error # 17<br>I am new to QE,<br>Any help will be highly appreciated<br><br>This program is part of the open-source Quantum ESPRESSO suite<br>&nbsp;&nbsp;&nbsp;&nbsp; for quantum simulation of materials; please acknowledge<br>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; URL http://www.quantum-espresso.org", <br>&nbsp;&nbsp;&nbsp;&nbsp; in publications or presentations arising from this work. More details
 at<br>&nbsp;&nbsp;&nbsp;&nbsp; http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO<br><br>&nbsp;&nbsp;&nbsp;&nbsp; Current dimensions of program PWSCF are:<br>&nbsp;&nbsp;&nbsp;&nbsp; Max number of different atomic species (ntypx) = 10<br>&nbsp;&nbsp;&nbsp;&nbsp; Max number of k-points (npk) =&nbsp; 40000<br>&nbsp;&nbsp;&nbsp;&nbsp; Max angular momentum in pseudopotentials (lmaxx) =&nbsp; 3<br>&nbsp;&nbsp;&nbsp;&nbsp; Waiting for input...<br><br>&nbsp;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>&nbsp;&nbsp;&nbsp;&nbsp; from&nbsp; read_namelists&nbsp; : error #&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 17<br>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; reading namelist system <br>&nbsp;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br>&nbsp;&nbsp;&nbsp;&nbsp; stopping ...<br><br>&amp;control<br>&nbsp;&nbsp;&nbsp; calculation='scf',<br>&nbsp;&nbsp;&nbsp;
 restart_mode='from_scratch',<br>&nbsp;&nbsp;&nbsp; prefix='MoS2',<br>&nbsp;&nbsp;&nbsp; pseudo_dir = '/home/sohail/espresso-4.2.1/pseudo/',<br>&nbsp;&nbsp;&nbsp; outdir='./OUT'<br>&nbsp;/<br>&nbsp;&amp;system<br>&nbsp;&nbsp;&nbsp; ibrav = 4, celldm(1) = 3.16, celldm(3) = 3.89, nat=&nbsp; 6, ntyp= 2,<br>&nbsp;&nbsp;&nbsp; ecutwfc = $i,<br>&nbsp;&nbsp;&nbsp; ecutrho = 500,<br>&nbsp;&nbsp;&nbsp; nbnd = 10,<br>&nbsp;&nbsp;&nbsp; occupations='smearing', smearing=' gaussian', degauss=0.001,<br>&nbsp;&nbsp;&nbsp; nspin=2,<br>&nbsp;&nbsp;&nbsp; starting_magnetization(1)=0.5d0,<br>/<br>&amp;electrons<br>&nbsp;&nbsp;&nbsp; mixing_beta = 0.3<br>&nbsp;&nbsp;&nbsp; conv_thr =&nbsp; 1.0d-9<br>&nbsp;/<br>ATOMIC_SPECIES <br>Mo&nbsp;&nbsp; 95.96&nbsp;&nbsp; Mo.pw91-n-van.UPF<br>S&nbsp;&nbsp;&nbsp; 32.06&nbsp;&nbsp; S.pw91-van_ak.UPF<br>ATOMIC_POSITIONS {crystal}<br>Mo&nbsp; 0.33333333&nbsp; 0.66666667&nbsp; 0.25000000<br>Mo&nbsp; 0.66666667&nbsp; 0.33333333&nbsp;
 0.75000000<br>S&nbsp;&nbsp; 0.33333333&nbsp; 0.66666667&nbsp; 0.62000000<br>S&nbsp;&nbsp; 0.66666667&nbsp; 0.33333333&nbsp; 0.12000000<br>S&nbsp;&nbsp; 0.66666667&nbsp; 0.33333333 -0.62000000<br>S&nbsp;&nbsp; 0.33333333&nbsp; 0.66666667 -0.12000000<br>K_POINTS AUTOMATIC<br>4 4 4 1 1 1<br><br>Thanks<br>Sohail<br>KKU<br>Saudi Arabia<br><br></td></tr></table>