el1='Er'
name='er_a1'

mkdir $WORK_DIR/$name

cat > $WORK_DIR/$name/$name.d <<EOF
$el1
$el1
 &control
    calculation = 'scf'
    prefix='$el1',
    pseudo_dir = '$PSEUDO_DIR',
    outdir='$TMP_DIR'
 /
 &system
    ibrav=  2, 
    celldm(1) =$er_a1, 
    nat=  1, 
    ntyp= 1,
    occupations='smearing',
    smearing='$smearing_type',
    degauss=$degauss
    ecutwfc =$ecutwfc,
    ecutrho =$ecutrho
    noncolin=$ncol,
    lspinorb=$lso,
 /
 &electrons
    conv_thr =  1.0d-10
 /
ATOMIC_SPECIES
$el1  0.0    $pseudo_er
ATOMIC_POSITIONS
$el1  0.0000000   0.00000000   0.0
K_POINTS AUTOMATIC
$nk $nk $nk $ish $ish $ish
EOF

