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 > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120126/16bc6e0f/attachment.htm