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Professor Marzari,<div><br></div><div>Sorry my mistake, I have not pasted the CELL_PARAMETERS section. The error is still there with the presence of CELL_PARAMETERS.</div><div><br></div><div>Thanks</div><div><br></div><div><p class="MsoPlainText"><span lang="EN-GB" style="font-family:"Courier New"">&control<o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="EN-GB" style="font-family:"Courier New""> prefix='Graphyne',<o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="EN-GB" style="font-family:"Courier New""> calculation='vc-relax',<o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="EN-GB" style="font-family:"Courier New""> restart_mode='from_scratch',<o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="EN-GB" style="font-family:"Courier New""> tstress=.true.,<o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="EN-GB" style="font-family:"Courier New""> tprnfor=.true.,<o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="EN-GB" style="font-family:"Courier New""> verbosity='high',<o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="EN-GB" style="font-family:"Courier New""> pseudo_dir =
'/home_cluster/fis718/eliemouj/espresso-4.3.2/pseudo',<o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="EN-GB" style="font-family:"Courier New""> outdir='/home_cluster/fis718/eliemouj/espresso-4.3.2/Graphyne/GRAPHYNEDIR',<o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="EN-GB" style="font-family:"Courier New""> <o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="EN-GB" style="font-family:"Courier New""> /<o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="EN-GB" style="font-family:"Courier New""> &system
<o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="EN-GB" style="font-family:"Courier New""> ibrav= 0, nat=8, ntyp= 2, ecutwfc =32,
ecutrho=288,occupations='smearing', smearing='mv',degauss=0.02<o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="EN-GB" style="font-family:"Courier New""> </span></p>
<p class="MsoPlainText"><span lang="EN-GB" style="font-family:"Courier New"">/<o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="EN-GB" style="font-family:"Courier New""> &electrons<o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="EN-GB" style="font-family:"Courier New""> conv_thr=1.D-7, <o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="EN-GB" style="font-family:"Courier New""> mixing_beta=0.3D0,<o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="EN-GB" style="font-family:"Courier New""> </span><span lang="PT-BR" style="font-family:
"Courier New";mso-ansi-language:PT-BR">mixing_mode='local-TF',<o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="PT-BR" style="font-family:"Courier New";
mso-ansi-language:PT-BR">
diago_david_ndim=2, <o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="PT-BR" style="font-family:"Courier New";
mso-ansi-language:PT-BR"> </span><span lang="EN-GB" style="font-family:"Courier New"">/<o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="EN-GB" style="font-family:"Courier New""> &ions<o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="EN-GB" style="font-family:"Courier New""> ion_dynamics='bfgs'<o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="EN-GB" style="font-family:"Courier New""> /<o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="EN-GB" style="font-family:"Courier New""> &cell<o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="EN-GB" style="font-family:"Courier New""> cell_dynamics='bfgs',<o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="EN-GB" style="font-family:"Courier New""> <o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="EN-GB" style="font-family:"Courier New""> /<o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="EN-GB" style="font-family:"Courier New"">CELL_PARAMETERS
(alat) {hexagonal}<o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="EN-GB" style="font-family:"Courier New"">0.500000000 0.866025404 0.000000000 <o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="EN-GB" style="font-family:"Courier New"">0.500000000 -0.866025404 0.000000000 <o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="EN-GB" style="font-family:"Courier New"">0.000000000 0.000000000 6.293266205 <o:p></o:p></span></p><p class="MsoPlainText"><span lang="EN-GB" style="font-family:"Courier New"">......</span></p><p class="MsoPlainText"><span lang="EN-GB" style="font-family:"Courier New"">.......</span></p><br><div><div id="SkyDrivePlaceholder"></div>> Date: Wed, 8 Aug 2012 16:27:42 +0200<br>> From: nicola.marzari@epfl.ch<br>> To: pw_forum@pwscf.org<br>> Subject: Re: [Pw_forum] reading_namelist error #19<br>> <br>> On 08/08/2012 16:18, Elie M wrote:<br>> > Hello all,<br>> ><br>> > &system<br>> > ibrav= 0, celldm(1)= 9.008277, nat=8, ntyp= 2, ecutwfc =32,<br>> > ecutrho=288,occupations='smearing', smearing='mv',degauss=0.02<br>> <br>> <br>> your unit cell is not well defined - ibrav 0 requires cell_parameters<br>> <br>> http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#id1486403<br>> <br>> <br>> <br>> ----------------------------------------------------------------------<br>> Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL<br>> _______________________________________________<br>> Pw_forum mailing list<br>> Pw_forum@pwscf.org<br>> http://www.democritos.it/mailman/listinfo/pw_forum<br></div></div> </div></body>
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