<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> <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 <<a ymailto="mailto:lmartinsamos@gmail.com" href="mailto:lmartinsamos@gmail.com">lmartinsamos@gmail.com</a>><br>Subject: Re: [Pw_forum] (no subject)<br>To: "<a ymailto="mailto:giacsport@libero.it" href="mailto:giacsport@libero.it">giacsport@libero.it</a>" <<a ymailto="mailto:giacsport@libero.it" href="mailto:giacsport@libero.it">giacsport@libero.it</a>><br>Cc: <a ymailto="mailto:pw_forum@pwscf.org" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>Message-ID:<br>
<CAGCSmJSwZrrbuO8sOrfPG=R=<a ymailto="mailto:X7-JxPfhjmPkTBw4MUTWkAiSQw@mail.gmail.com" href="mailto:X7-JxPfhjmPkTBw4MUTWkAiSQw@mail.gmail.com">X7-JxPfhjmPkTBw4MUTWkAiSQw@mail.gmail.com</a>><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> <<a ymailto="mailto:giacsport@libero.it" href="mailto:giacsport@libero.it">giacsport@libero.it</a>><br><br>> Dear All,<br>> I have installed the 4.3.2 version of pwscf on the CINECA sp6<br>> machine. The compilation was successful.<br>> Now I am trying to make some benchmark calculations with some pseudos I<br>> previously used and well tested.<br>> As far
as I launch the job whose input you find below, I get the "usual"<br>> error<br>> message regarding the namelist error, i.e.<br>><br>><br>> Program PWSCF v.4.3.2 starts on 26Jan2012 at 11:22:14<br>><br>> Parallel version (MPI), running on 8 processors<br>> R & G space division: proc/pool = 8<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>> Reading input from stdin<br>><br>><br>><br>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>> from read_namelists :
error # 88<br>> reading namelist system<br>><br>><br>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>><br>> stopping ...<br>><br>><br>> Now, I find it quite strange, because exactly same input and pseudos gave<br>> no<br>> error message in a local cluster (Intel Xeon machine).<br>> Can you help me?<br>> Thanks!<br>><br>> Giacomo<br>><br>><br>><br>><br>> &CONTROL<br>> calculation = "relax"<br>> pseudo_dir = './'<br>> outdir='./',<br>> restart_mode="from_scratch",<br>> prefix='ZnO_WZ',<br>> tprnfor = .true.,<br>> tstress = .true.,<br>> wf_collect=.true.,<br>> /<br>> &SYSTEM<br>> ibrav= 4, celldm(1) =6.13821,
celldm(3)=1.6023951, nat= 4, ntyp= 2,<br>> ecutwfc =105.0, nbnd = 100,<br>> input_dft='hse', nqx1 = 3, nqx2 = 3, nqx3 = 2,<br>> x_gamma_extrapolation = .TRUE.<br>> /<br>> &ELECTRONS<br>> diagonalization='david'<br>> mixing_mode = 'plain'<br>> mixing_beta = 0.7<br>> conv_thr = 1.0d-8<br>> /<br>> &IONS<br>> ion_dynamics='bfgs'<br>> /<br>> ATOMIC_SPECIES<br>> Zn 65.38 Zn_pz-12.cpi.UPF<br>> O 15.9994 O.pz-mt.UPF<br>> ATOMIC_POSITIONS (crystal)<br>> Zn 0.935705 1.62101 0.<br>> Zn 1.87141 0. 2.5938<br>> O 0.935705
1.62101 1.98114<br>> O 1.87141 0. 4.57494<br>> K_POINTS (automatic)<br>> 9 9 6 0 0 0<br>><br>><br>><br>> --<br>> Giacomo GIORGI<br>><br>> Department of Chemical System Engineering,<br>> School of Engineering, The University of Tokyo<br>> 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656, Japan<br>> 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>><br>><br><br> </div> </div> </div></body></html>