<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><pre>Dear PWScf Users,<br><br>I try to do the dielectric function calculations. At first I did the<br>scf-calculation. After using the code epsilon.x, <i>I gives the following error message</i> :<br><br><span style="font-style: italic;">running epsilon.x ...Cannot match namelist object name calculation</span><br style="font-style: italic;"><span style="font-style: italic;">namelist read: missplaced = sign</span><br style="font-style: italic;"><span style="font-style: italic;">Cannot match namelist object name eps'</span><br><br> Why such a problem occurs?<br><br> My input files is as following: <br><br>cat > MgO.scf.in << EOF<br> &control<br> calculation='scf'<br> restart_mode='from_scratch',<br> prefix='MgO'<br> pseudo_dir = '$PSEUDO_DIR/',<br> outdir='$TMP_DIR/'<br>tstress=.true.<br>
/<br><br>&SYSTEM<br> ibrav = 4,<br> celldm(1) =6.11,<br> celldm(3) = 1.611, <br> nat = 4,<br> ntyp = 2,<br> <br> ecutwfc =50,<br> nspin = 2,<br> starting_magnetization(1)=0.7, starting_magnetization(2)=0.5,<br> occupations='smearing', smearing='marzari-vanderbilt', degauss=0.02,<br> /<br> &ELECTRONS<br> conv_thr = 1.0d-10 ,<br> mixing_mode = 'plain' ,<br> mixing_beta = 0.6,<br> diagonalization = 'david' ,<br> /<br>ATOMIC_SPECIES<br> Mg 24.3050 Mg.pz-n-vbc.UPF <br> O 15.99940 O.pz-mt.UPF<br><br>ATOMIC_POSITIONS Crystal<br> Mg 0.666666667 0.333333333 0.000000000<br> Mg 0.333333333 0.666666667 0.500000000<br> O 0.666666667 0.333333333 0.380000000<br> O 0.333333333 0.666666667
0.880000000<br><br>K_POINTS automatic<br> 9 9 3 1 1 1 <br><br>EOF<br>$ECHO " running the scf calculation...\c"<br>$PW_COMMAND < MgO.scf.in > MgO.scf.out<br>check_failure $?<br>$ECHO "<br> done"<br>#########################################################<br> cat> MgO_eps.in << EOF<br> &inputpp<br> outdir='$TMP_DIR/'<br> prefix='MgO'<br> calculation='eps'<br> /<br> &energy_grid<br> smeartype='gauss'<br> intersmear=0.15d0<br> wmin = 0.0d0<br> wmax=30.0d0<br> nw=1000<br> shift=0.0d0<br> intrasmear = 0.0d0<br> /<br>EOF<br><br>$ECHO " running epsilon.x ...\c"<br>$PROJWFC_COMMAND < MgO_eps.in > MgO_eps.out<br>check_failure $?<br>$ECHO " done"<br><br>Sincerely<br></pre><div> </div><div>DEBBICHI Mourad<br>Unité de Recherche Physique des Solides,99/UR/13-19,<br>Département de Physique, Faculté des Science de Monastir,<br>Avenue de l'Environnement 5019, Monastir
Tunisie.<br>tél:+21697487042<br>mourad_fsm@yahoo.fr</div></div></body></html>