<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:14pt">Dear Giacomo,<br>verify if your pseudopotential for Zn it is Norm - Conserving pseudopotential ?<br><br>Sincerely<br>A+<br><br><br>DEBBICHI Mourad<br>&nbsp;<span style="font-style: italic;">Unité de Recherche Physique des Solides,</span><br style="font-style: italic;"><span style="font-style: italic;">99/UR/13-19,
Département de Physique, </span><br style="font-style: italic;"><span style="font-style: italic;">Faculté des Science de Monastir,
</span><br style="font-style: italic;"><span style="font-style: italic;">Avenue de l'Environnement 5019, Monastir Tunisie.
</span><br style="font-style: italic;"><span style="font-style: italic;">tél:+21697487042
mourad_fsm@yahoo.fr</span><br>  <div style="font-family: times new roman,new york,times,serif; font-size: 14pt;"> <div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"> <div dir="ltr"> <font face="Arial" size="2"> <hr size="1"><b><span style="font-weight: bold;"></span></b></font><br></div>------------------------------<br><br>Message: 2<br>Date: Thu, 26 Jan 2012 16:11:23 +0100<br>From: Layla Martin-Samos &lt;<a ymailto="mailto:lmartinsamos@gmail.com" href="mailto:lmartinsamos@gmail.com">lmartinsamos@gmail.com</a>&gt;<br>Subject: Re: [Pw_forum] (no subject)<br>To: "<a ymailto="mailto:giacsport@libero.it" href="mailto:giacsport@libero.it">giacsport@libero.it</a>" &lt;<a ymailto="mailto:giacsport@libero.it" href="mailto:giacsport@libero.it">giacsport@libero.it</a>&gt;<br>Cc: <a ymailto="mailto:pw_forum@pwscf.org" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>Message-ID:<br>&nbsp;&nbsp;&nbsp;
 &lt;CAGCSmJSwZrrbuO8sOrfPG=R=<a ymailto="mailto:X7-JxPfhjmPkTBw4MUTWkAiSQw@mail.gmail.com" href="mailto:X7-JxPfhjmPkTBw4MUTWkAiSQw@mail.gmail.com">X7-JxPfhjmPkTBw4MUTWkAiSQw@mail.gmail.com</a>&gt;<br>Content-Type: text/plain; charset="utf-8"<br><br>Dear Giacomo, you are trying to make an EXX calculation did you compile<br>addig by hand in the make.sys file (DFLAGS and FDFLAGS) the -DEXX flag?<br><br>bests<br><br>Layla<br><br>2012/1/26 <a ymailto="mailto:giacsport@libero.it" href="mailto:giacsport@libero.it">giacsport@libero.it</a> &lt;<a ymailto="mailto:giacsport@libero.it" href="mailto:giacsport@libero.it">giacsport@libero.it</a>&gt;<br><br>&gt; Dear All,<br>&gt;&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; I have installed the 4.3.2 version of pwscf on the CINECA sp6<br>&gt; machine. The compilation was successful.<br>&gt; Now I am trying to make some benchmark calculations with some pseudos I<br>&gt; previously used and well tested.<br>&gt; As far
 as I launch the job whose input you find below, I get the "usual"<br>&gt; error<br>&gt; message regarding the namelist error, i.e.<br>&gt;<br>&gt;<br>&gt;&nbsp; &nbsp;  Program PWSCF v.4.3.2&nbsp; &nbsp; &nbsp; starts on 26Jan2012 at 11:22:14<br>&gt;<br>&gt;&nbsp; &nbsp;  Parallel version (MPI), running on&nbsp; &nbsp;  8 processors<br>&gt;&nbsp; &nbsp;  R &amp; G space division:&nbsp; proc/pool =&nbsp; &nbsp; 8<br>&gt;<br>&gt;&nbsp; &nbsp;  Current dimensions of program PWSCF are:<br>&gt;&nbsp; &nbsp;  Max number of different atomic species (ntypx) = 10<br>&gt;&nbsp; &nbsp;  Max number of k-points (npk) =&nbsp; 40000<br>&gt;&nbsp; &nbsp;  Max angular momentum in pseudopotentials (lmaxx) =&nbsp; 3<br>&gt;&nbsp; &nbsp;  Waiting for input...<br>&gt;&nbsp; &nbsp;  Reading input from stdin<br>&gt;<br>&gt;<br>&gt;<br>&gt; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>&gt;&nbsp; &nbsp;  from&nbsp; read_namelists&nbsp; :
 error #&nbsp; &nbsp; &nbsp; &nbsp; 88<br>&gt;&nbsp; &nbsp; &nbsp; reading namelist system<br>&gt;<br>&gt;<br>&gt; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>&gt;<br>&gt;&nbsp; &nbsp;  stopping ...<br>&gt;<br>&gt;<br>&gt; Now, I find it quite strange, because exactly same input and pseudos gave<br>&gt; no<br>&gt; error message in a local cluster (Intel Xeon machine).<br>&gt; Can you help me?<br>&gt; Thanks!<br>&gt;<br>&gt; Giacomo<br>&gt;<br>&gt;<br>&gt;<br>&gt;<br>&gt; &amp;CONTROL<br>&gt;&nbsp; &nbsp; calculation = "relax"<br>&gt;&nbsp; &nbsp; pseudo_dir = './'<br>&gt;&nbsp; &nbsp; outdir='./',<br>&gt;&nbsp; &nbsp; restart_mode="from_scratch",<br>&gt;&nbsp; &nbsp; prefix='ZnO_WZ',<br>&gt;&nbsp; &nbsp; tprnfor&nbsp; &nbsp;  = .true.,<br>&gt;&nbsp; &nbsp; tstress&nbsp; &nbsp;  = .true.,<br>&gt;&nbsp; &nbsp; wf_collect=.true.,<br>&gt; /<br>&gt; &amp;SYSTEM<br>&gt;&nbsp; &nbsp; ibrav=&nbsp; 4, celldm(1) =6.13821,
 celldm(3)=1.6023951, nat=&nbsp; 4, ntyp= 2,<br>&gt;&nbsp; &nbsp; ecutwfc =105.0,&nbsp; nbnd = 100,<br>&gt;&nbsp; &nbsp; input_dft='hse', nqx1 = 3, nqx2 = 3, nqx3 = 2,<br>&gt;&nbsp; &nbsp; x_gamma_extrapolation = .TRUE.<br>&gt; /<br>&gt; &amp;ELECTRONS<br>&gt;&nbsp; &nbsp; diagonalization='david'<br>&gt;&nbsp; &nbsp; mixing_mode = 'plain'<br>&gt;&nbsp; &nbsp; mixing_beta = 0.7<br>&gt;&nbsp; &nbsp; conv_thr =&nbsp; 1.0d-8<br>&gt; /<br>&gt; &amp;IONS<br>&gt;&nbsp; &nbsp; ion_dynamics='bfgs'<br>&gt; /<br>&gt; ATOMIC_SPECIES<br>&gt;&nbsp; Zn&nbsp; 65.38&nbsp; &nbsp;  Zn_pz-12.cpi.UPF<br>&gt;&nbsp; O&nbsp; 15.9994&nbsp;  O.pz-mt.UPF<br>&gt; ATOMIC_POSITIONS (crystal)<br>&gt; Zn&nbsp; &nbsp; &nbsp;  0.935705&nbsp; &nbsp; &nbsp; &nbsp; 1.62101&nbsp; &nbsp; &nbsp; &nbsp; 0.<br>&gt; Zn&nbsp; &nbsp; &nbsp;  1.87141&nbsp; &nbsp; &nbsp; &nbsp;  0.&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;  2.5938<br>&gt; O&nbsp; &nbsp; &nbsp; &nbsp; 0.935705&nbsp; &nbsp; &nbsp;
 &nbsp; 1.62101&nbsp; &nbsp; &nbsp; &nbsp; 1.98114<br>&gt; O&nbsp; &nbsp; &nbsp; &nbsp; 1.87141&nbsp; &nbsp; &nbsp; &nbsp;  0.&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;  4.57494<br>&gt; K_POINTS (automatic)<br>&gt; 9 9 6 0 0 0<br>&gt;<br>&gt;<br>&gt;<br>&gt; --<br>&gt; Giacomo GIORGI<br>&gt;<br>&gt; Department of Chemical System Engineering,<br>&gt; School of Engineering, The University of Tokyo<br>&gt; 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656, Japan<br>&gt; E-mail: <a ymailto="mailto:giacomo@tcl.t.u-tokyo.ac.jp" href="mailto:giacomo@tcl.t.u-tokyo.ac.jp">giacomo@tcl.t.u-tokyo.ac.jp</a><br>&gt;<br>&gt;<br><br> </div> </div>  </div></body></html>