The code is telling that he is not recognizing the input variable "calculation", are you sure that you are running epsilon.x and not projwfc.x?
becouse in your job you wrote: $PROJWFC_COMMAND < MgO_eps.in > MgO_eps.out best regards Layla 2012/4/18 debbichi mourad <mourad_fsm at yahoo.fr> > Dear PWScf Users, > > I try to do the dielectric function calculations. At first I did the > scf-calculation. After using the code epsilon.x, *I gives the following error > message* : > > running epsilon.x ...Cannot match namelist object name calculation > namelist read: missplaced = sign > Cannot match namelist object name eps' > > Why such a problem occurs? > > My input files is as following: > > cat > MgO.scf.in << EOF > &control > calculation='scf' > restart_mode='from_scratch', > prefix='MgO' > pseudo_dir = '$PSEUDO_DIR/', > outdir='$TMP_DIR/' > tstress=.true. > > / > > &SYSTEM > ibrav = 4, > celldm(1) =6.11, > celldm(3) = 1.611, > nat = 4, > ntyp = 2, > > ecutwfc =50, > nspin = 2, > starting_magnetization(1)=0.7, starting_magnetization(2)=0.5, > occupations='smearing', smearing='marzari-vanderbilt', degauss=0.02, > / > &ELECTRONS > conv_thr = 1.0d-10 , > mixing_mode = 'plain' , > mixing_beta = 0.6, > diagonalization = 'david' , > / > ATOMIC_SPECIES > Mg 24.3050 Mg.pz-n-vbc.UPF > O 15.99940 O.pz-mt.UPF > > ATOMIC_POSITIONS Crystal > Mg 0.666666667 0.333333333 0.000000000 > Mg 0.333333333 0.666666667 0.500000000 > O 0.666666667 0.333333333 0.380000000 > O 0.333333333 0.666666667 > 0.880000000 > > K_POINTS automatic > 9 9 3 1 1 1 > > EOF > $ECHO " running the scf calculation...\c" > $PW_COMMAND < MgO.scf.in > MgO.scf.out > check_failure $? > $ECHO " > done" > ######################################################### > cat> MgO_eps.in << EOF > &inputpp > outdir='$TMP_DIR/' > prefix='MgO' > calculation='eps' > / > &energy_grid > smeartype='gauss' > intersmear=0.15d0 > wmin = 0.0d0 > wmax=30.0d0 > nw=1000 > shift=0.0d0 > intrasmear = 0.0d0 > / > EOF > > $ECHO " running epsilon.x ...\c" > $PROJWFC_COMMAND < MgO_eps.in > MgO_eps.out > check_failure $? > $ECHO " done" > > Sincerely > > > 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 > > _______________________________________________ > 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/20120418/a7774eeb/attachment.htm
