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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120418/9df132b6/attachment.htm