el1='In'
el2='P'
name='inp_b3'

mkdir $WORK_DIR/$name

cat > $WORK_DIR/$name/$name.d <<EOF
$el1
$el2
 &control
    calculation = 'scf'
    prefix='$name',
    pseudo_dir = '$PSEUDO_DIR',
    outdir='$TMP_DIR'
 /
 &system
    ibrav=  2, 
    celldm(1) =$inp_b3, 
    nat=  2, 
    ntyp= 2,
    noncolin=$ncol,
    lspinorb=$lso,
    ecutwfc =$ecutwfc,
    ecutrho =$ecutrho
 /
 &electrons
    conv_thr =  1.0d-10
 /
ATOMIC_SPECIES
$el1  0.0    $pseudo_in
$el2  0.0    $pseudo_p
ATOMIC_POSITIONS
$el1  0.0000000   0.00000000   0.0
$el2  0.2500000   0.25000000   0.25
K_POINTS AUTOMATIC
$nki $nki $nki $ish $ish $ish
EOF


