#PBS -l nodes=4:ppn=12
#PBS -V

        #*********************************************
        #                                            *
	#  CALCULATION OF CONVERGENCE TEST FOR ecut  *
        #                                            *
	#*********************************************

cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname

EXAMPLE_DIR=/home2/soumya/qe-6.3/TEST/111_pressure/NaFeAs-22GPa-P4nmm/NEW

# check whether echo has the -e option
if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi


# set the needed environment variables
. /home2/soumya/qe-6.3/environment_variables

# ----------- RESULT DIR ---------------------------
for DIR in "$TMP_DIR" "$EXAMPLE_DIR/ecut" ; do
    if test ! -d $DIR ; then
        mkdir $DIR
    fi
done
cd $EXAMPLE_DIR/ecut
# ----------- RESULT DIR ---------------------------


# how to run executables
PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX"
$ECHO
$ECHO "  running pw.x as:      $PW_COMMAND"
$ECHO




#======================================
NAME="ecut"
echo $NAME
PREFIX=111
#======================================

"$alat" use this for variable
for alat in  30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 110 120 130 140 150;
do 
((Erho=8*alat)) ##### added line

cat > ${NAME}_${alat}.in << EOF
&control
    calculation='scf'
    restart_mode='from_scratch',
    pseudo_dir ='/home2/soumya/qe-6.3/PSEUDO/QE_Special/Psilibrary-USPP-PBE'
    outdir='./'
    prefix='$PREFIX'
    verbosity='high'
    wf_collect=.true.
 /
 &system
    ibrav = 0,     
    nat= 6, 
    ntyp= 3,
    nspin = 1,
    occupations='smearing', 
    smearing='gaussian', 
    degauss=0.05
    ecutwfc = $alat,
    ecutrho = $Erho,   ### eddited line<---------------------------------- please see this
    nosym = .true.,
 /
 &electrons
    electron_maxstep = 1000
    conv_thr = 1.0D-8
    mixing_mode = 'plain'
    mixing_beta = 0.7
    diagonalization = 'david'
 /

ATOMIC_SPECIES
 Fe 55.85  Fe.pbe-spn-rrkjus_psl.1.0.0.UPF
 Na 22.99  Na.pbe-spnl-rrkjus_psl.1.0.0.UPF
 As 74.92  As.pbe-n-rrkjus_psl.1.0.0.UPF


 
CELL_PARAMETERS {angstrom} 
3.6840000153         0.0000000000         0.0000000000
0.0000000000         3.6840000153         0.0000000000
0.0000000000         0.0000000000         6.2490000725
 


ATOMIC_POSITIONS (crystal)
Fe     0.750000000         0.250000000         0.000000000
Fe     0.250000000         0.750000000         0.000000000
Na     0.250000000         0.250000000         0.646020027
Na     0.750000000         0.750000000         0.353980011
As     0.250000000         0.250000000         0.202779997
As     0.750000000         0.750000000         0.797219984



K_POINTS (automatic)
16 16 6 0 0 0

EOF


$ECHO "  running scf calculation ..\c"
$PW_COMMAND  < ${NAME}_${alat}.in > ${NAME}_${alat}.out
check_failure $?
$ECHO " done"
$ECHO
$ECHO "$EXAMPLE_DIR : done"
done