Excuse me, I forgot to add a title to the email.... G >----Messaggio originale---- >Da: giacsport at libero.it >Data: 26/01/2012 11.43 >A: <pw_forum at pwscf.org> >Ogg: > >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 > >
