[Pw_forum] (no subject)

[debbichi mourad]

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
Unité de Recherche Physique des Solides,99/UR/13-19,
Département de Physique, Faculté des Science de Monastir,
Avenue de l'Environnement 5019, Monastir Tunisie.
tél:+21697487042
mourad_fsm at yahoo.fr
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