Dear Giacomo, verify if your pseudopotential for Zn it is Norm - Conserving pseudopotential ?
Sincerely A+ DEBBICHI Mourad ?Unit? de Recherche Physique des Solides, 99/UR/13-19, D?partement de Physique, Facult? des Science de Monastir, Avenue de l'Environnement 5019, Monastir Tunisie. t?l:+21697487042 mourad_fsm at yahoo.fr ________________________________ ------------------------------ Message: 2 Date: Thu, 26 Jan 2012 16:11:23 +0100 From: Layla Martin-Samos <[email protected]> Subject: Re: [Pw_forum] (no subject) To: "giacsport at libero.it" <giacsport at libero.it> Cc: pw_forum at pwscf.org Message-ID: ??? <CAGCSmJSwZrrbuO8sOrfPG=R=X7-JxPfhjmPkTBw4MUTWkAiSQw at mail.gmail.com> Content-Type: text/plain; charset="utf-8" Dear Giacomo, you are trying to make an EXX calculation did you compile addig by hand in the make.sys file (DFLAGS and FDFLAGS) the -DEXX flag? bests Layla 2012/1/26 giacsport at libero.it <giacsport at libero.it> > Dear All, >? ? ? ? ? ? ? I have installed the 4.3.2 version of pwscf on the CINECA sp6 > machine. The compilation was successful. > Now I am trying to make some benchmark calculations with some pseudos I > previously used and well tested. > As far as I launch the job whose input you find below, I get the "usual" > error > message regarding the namelist error, i.e. > > >? ? Program PWSCF v.4.3.2? ? ? starts on 26Jan2012 at 11:22:14 > >? ? Parallel version (MPI), running on? ? 8 processors >? ? R & G space division:? proc/pool =? ? 8 > >? ? Current dimensions of program PWSCF are: >? ? Max number of different atomic species (ntypx) = 10 >? ? Max number of k-points (npk) =? 40000 >? ? Max angular momentum in pseudopotentials (lmaxx) =? 3 >? ? Waiting for input... >? ? Reading input from stdin > > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >? ? from? read_namelists? : error #? ? ? ? 88 >? ? ? reading namelist system > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > >? ? stopping ... > > > Now, I find it quite strange, because exactly same input and pseudos gave > no > error message in a local cluster (Intel Xeon machine). > Can you help me? > Thanks! > > Giacomo > > > > > &CONTROL >? ? calculation = "relax" >? ? pseudo_dir = './' >? ? outdir='./', >? ? restart_mode="from_scratch", >? ? prefix='ZnO_WZ', >? ? tprnfor? ? = .true., >? ? tstress? ? = .true., >? ? wf_collect=.true., > / > &SYSTEM >? ? ibrav=? 4, celldm(1) =6.13821, celldm(3)=1.6023951, nat=? 4, ntyp= 2, >? ? ecutwfc =105.0,? nbnd = 100, >? ? input_dft='hse', nqx1 = 3, nqx2 = 3, nqx3 = 2, >? ? x_gamma_extrapolation = .TRUE. > / > &ELECTRONS >? ? diagonalization='david' >? ? mixing_mode = 'plain' >? ? mixing_beta = 0.7 >? ? conv_thr =? 1.0d-8 > / > &IONS >? ? ion_dynamics='bfgs' > / > ATOMIC_SPECIES >? Zn? 65.38? ? Zn_pz-12.cpi.UPF >? O? 15.9994? O.pz-mt.UPF > ATOMIC_POSITIONS (crystal) > Zn? ? ? 0.935705? ? ? ? 1.62101? ? ? ? 0. > Zn? ? ? 1.87141? ? ? ? 0.? ? ? ? ? ? 2.5938 > O? ? ? ? 0.935705? ? ? ? 1.62101? ? ? ? 1.98114 > O? ? ? ? 1.87141? ? ? ? 0.? ? ? ? ? ? 4.57494 > K_POINTS (automatic) > 9 9 6 0 0 0 > > > > -- > Giacomo GIORGI > > Department of Chemical System Engineering, > School of Engineering, The University of Tokyo > 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656, Japan > E-mail: giacomo at tcl.t.u-tokyo.ac.jp > > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120127/df46b15f/attachment.htm
