<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Dear Ali,<div><br></div><div> which version of QE are you using? You should always specify it when posting this kind of problems.</div><div><br><div><div>Il giorno 06/giu/10, alle ore 15:14, <a href="mailto:kazempoor@ph.iut.ac.ir">kazempoor@ph.iut.ac.ir</a> ha scritto:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div><br>Dear all<br>I used HSE functional for a single charged supercell and at the begining I got this error, but the calculation for doubly charged suercell is safe. Why does this happen? <br>--------------------------------------------<br><br>from read_namelists : error # 88<br> reading namelist system <br>---------------------------------------------<br><br>my input is in following:<br><br><br> &control<br> calculation = 'relax'<br> restart_mode='from_scratch'<br> prefix='hseo+'<br> verbosity='high'<br> pseudo_dir = './'<br> outdir='/ptmp/kazempou/scratch/'<br> /<br> &system<br> ibrav= 6 , celldm(1) =17.34,celldm(3)=0.965, nat= 71, ntyp= 2,tot_charge=1,nelec=569,<br> ecutwfc =45.0,ecutrho=180,occupations='fixed', degauss=0.0,nspin=2,nelup=285,neldw=284,input_dft='hse', nqx1 =1, nqx2 =1 , nqx3 = 1,nbnd=320,<br></div></blockquote><div><br></div><div>I know that in version 4.2 the nelec flag has been disabled, since it was redundant (you only need the pseudopotentials, which define the total number of valence electrons, and the total charge, as given in tot_charge). Please pay also attention at the nelup and neldw flags, I think they are also obsolete in v4.2. You should use tot_magnetization or multiplicity instead.</div><div>BTW, how was the input for the doubly charged cell? Assuming that you are using QE-4.2, if you have specified nelec or nelup or neldw, the program should have stopped with the same error message.</div><div><br></div><div>As a general remark, when you see such kind of errors (error while reading namelist) it means (with 99.9% probability) that there is a mistake in your input file, so you should check it again and have a look at the input file descriptions in the Doc/ folder.</div><div><br></div><div><br></div><div>Regards,</div><div><br></div><div>GS</div><div><br></div></div><br><div> <span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: medium; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div><span class="Apple-style-span" style="color: rgb(126, 126, 126); font-size: 16px; font-style: italic; "><br class="Apple-interchange-newline">§ Gabriele Sclauzero, EPFL SB ITP CSEA</span></div><div><font class="Apple-style-span" color="#7E7E7E"><i> PH H2 462, Station 3, CH-1015 Lausanne</i></font></div></span> </div><br></div></body></html>