[Pw_forum] Fwd: epsilon.x

[Layla Martin-Samos]

Dear Mourad, Are you sure that you are running epsilon.x? because the error
message indicates that the code is not recognizing the input variable
"calculation". I have noticed that in your scritp you use PROJWFC_COMMAND.

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
> 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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>
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