#!/bin/sh

# run from directory where this script is
cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname
EXAMPLE_DIR=`pwd`

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

$ECHO
$ECHO "$EXAMPLE_DIR : starting"
$ECHO
$ECHO "This example shows how to use pw.x to calculate the total energy and"
$ECHO "the band structure of four simple systems: Si, Al, Cu, Ni."

# set the needed environment variables
. ../../../environment_variables

# required executables and pseudopotentials
BIN_LIST="pw.x"
PSEUDO_LIST="Si.pz-vbc.UPF Al.pz-vbc.UPF Cu.pz-d-rrkjus.UPF Ni.pz-nd-rrkjus.UPF"

$ECHO
$ECHO "  executables directory: $BIN_DIR"
$ECHO "  pseudo directory:      $PSEUDO_DIR"
$ECHO "  temporary directory:   $TMP_DIR"
$ECHO "  checking that needed directories and files exist...\c"

# check for directories
for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do
    if test ! -d $DIR ; then
        $ECHO
        $ECHO "ERROR: $DIR not existent or not a directory"
        $ECHO "Aborting"
        exit 1
    fi
done
for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do
    if test ! -d $DIR ; then
        mkdir $DIR
    fi
done
cd $EXAMPLE_DIR/results

# check for executables
for FILE in $BIN_LIST ; do
    if test ! -x $BIN_DIR/$FILE ; then
        $ECHO
        $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable"
        $ECHO "Aborting"
        exit 1
    fi
done

# check for pseudopotentials
for FILE in $PSEUDO_LIST ; do
    if test ! -r $PSEUDO_DIR/$FILE ; then
       $ECHO
       $ECHO "Downloading $FILE to $PSEUDO_DIR...\c"
            $WGET $PSEUDO_DIR/$FILE \
                http://www.quantum-espresso.org/pseudo/1.3/UPF/$FILE 2> /dev/null
    fi
    if test $? != 0; then
        $ECHO
        $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable"
        $ECHO "Aborting"
        exit 1
    fi
done
$ECHO " done"

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

for diago in david cg ; do

    # clean TMP_DIR
    $ECHO "  cleaning $TMP_DIR...\c"
    rm -rf $TMP_DIR/*
    $ECHO " done"

    # self-consistent calculation
    cat > si.scf.$diago.xml << EOF
<?xml version="1.0" encoding="UTF-8"?>


<input calculation="scf" prefix="silicon">

	<cell type="qecell">
		<qecell ibrav="2" alat="10.20">
			<real rank="1" n1="5">
				0.0 0.0 0.0 0.0 0.0
			</real>
		</qecell>
	</cell>

	<atomic_species ntyp="1">
		<specie name="Si">
			<property name="mass">
				<real>28.086</real>
			</property>
			<property name="pseudofile">
				<string>Si.pz-vbc.UPF</string>
			</property>
		</specie>
	</atomic_species>

	<atomic_list units="alat" nat="2" >
		<atom name="Si">
			<position>
				<real rank="1" n1="3">
					0.00 0.00 0.00
				</real>
			</position>
		</atom>	
		<atom name="Si">
			<position>
				<real rank="1" n1="3">
					0.25 0.25 0.25
				</real>
			</position>
		</atom>						
	</atomic_list>		

	<field name="InputOutput">

		<parameter name="restart_mode">
			<string>
				from_scratch
			</string>
		</parameter>

		<parameter name="pseudo_dir">
			<string>
				$PSEUDO_DIR/
			</string>
		</parameter>
		
		<parameter name="outdir">
			<string>
				$TMP_DIR/
			</string>
		</parameter>
		
		<parameter name="tstress">
			<logical>
				true
			</logical>
		</parameter>	
		
		<parameter name="tprnfor">
			<logical>
				true
			</logical>
		</parameter>
					
	</field>
	
	<field name="Numerics">

		<parameter name="ecutwfc">
			<real>
				18.0
			</real>
		</parameter>
		
		<parameter name="diagonalization">
			<string>
				$diago
			</string>
		</parameter>
		
		<parameter name="mixing_mode">
			<string>
				plain
			</string>
		</parameter>
		
		<parameter name="mixing_beta">
			<real>
				0.7
			</real>
		</parameter>
		
		<parameter name="conv_thr">
			<real>
				1.0d-8
			</real>
		</parameter>
	
	</field>

	<k_points type="tpiba">
		<mesh npoints="10">
			<real rank="2" n1="4" n2="10">
				 0.1250000  0.1250000  0.1250000   1.00
   				 0.1250000  0.1250000  0.3750000   3.00
   				 0.1250000  0.1250000  0.6250000   3.00
			         0.1250000  0.1250000  0.8750000   3.00
			         0.1250000  0.3750000  0.3750000   3.00
			         0.1250000  0.3750000  0.6250000   6.00
			         0.1250000  0.3750000  0.8750000   6.00
			         0.1250000  0.6250000  0.6250000   3.00
			         0.3750000  0.3750000  0.3750000   1.00
			         0.3750000  0.3750000  0.6250000   3.00
			</real>
		</mesh>
	</k_points>	

</input>
EOF
    $ECHO "  running the scf calculation for Si...\c"
    $PW_COMMAND < si.scf.$diago.xml > si.scf.$diago.out
    check_failure $?
    $ECHO " done"

    # band structure calculation along delta, sigma and lambda lines
    cat > si.band.$diago.xml << EOF
<?xml version="1.0" encoding="UTF-8"?>


<input calculation="bands" prefix="silicon">

	<cell type="qecell">
		<qecell ibrav="2" alat="10.20">
			<real rank="1" n1="5">
				0.0 0.0 0.0 0.0 0.0
			</real>
		</qecell>
	</cell>

	<atomic_species ntyp="1">
		<specie name="Si">
			<property name="mass">
				<real>28.086</real>
			</property>
			<property name="pseudofile">
				<string>Si.pz-vbc.UPF</string>
			</property>
		</specie>
	</atomic_species>

	<atomic_list units="alat" nat="2" >
		<atom name="Si">
			<position>
				<real rank="1" n1="3">
					0.00 0.00 0.00
				</real>
			</position>
		</atom>
		<atom name="Si">
			<position>
				<real rank="1" n1="3">
					0.25 0.25 0.25
				</real>
			</position>
		</atom>				
	</atomic_list>		
	
	
	<field name="InputOutput">

		<parameter name="pseudo_dir">
			<string>
				$PSEUDO_DIR/
			</string>
		</parameter>
		
		<parameter name="outdir">
			<string>
				$TMP_DIR/
			</string>
		</parameter>
		
	</field>
	
	<field name="Numerics">

		<parameter name="ecutwfc">
			<real>
				18.0
			</real>
		</parameter>
		
		
		<parameter name="diagonalization">
			<string>
				$diago
			</string>
		</parameter>
		
	</field>
	
	<field name="Options">

		<parameter name="nbnd">
			<integer>
				8
			</integer>
		</parameter>
	
	</field>
	
	<k_points type="tpiba">
		<mesh npoints="28">
			<real rank="2" n1="4" n2="28">
				   0.0 0.0 0.0 1.0
				   0.0 0.0 0.1 1.0
				   0.0 0.0 0.2 1.0
				   0.0 0.0 0.3 1.0
				   0.0 0.0 0.4 1.0
				   0.0 0.0 0.5 1.0
				   0.0 0.0 0.6 1.0
				   0.0 0.0 0.7 1.0
				   0.0 0.0 0.8 1.0
				   0.0 0.0 0.9 1.0
				   0.0 0.0 1.0 1.0
				   0.0 0.0 0.0 1.0
				   0.0 0.1 0.1 1.0
				   0.0 0.2 0.2 1.0
				   0.0 0.3 0.3 1.0
				   0.0 0.4 0.4 1.0
				   0.0 0.5 0.5 1.0
				   0.0 0.6 0.6 1.0
				   0.0 0.7 0.7 1.0
				   0.0 0.8 0.8 1.0
				   0.0 0.9 0.9 1.0
				   0.0 1.0 1.0 1.0
				   0.0 0.0 0.0 1.0
				   0.1 0.1 0.1 1.0
				   0.2 0.2 0.2 1.0
				   0.3 0.3 0.3 1.0
				   0.4 0.4 0.4 1.0
				   0.5 0.5 0.5 1.0
			</real>
		</mesh>
	</k_points>
</input>
EOF
    $ECHO "  running the band-structure calculation for Si...\c"
    $PW_COMMAND < si.band.$diago.xml > si.band.$diago.out
    check_failure $?
    $ECHO " done"

    # clean TMP_DIR
    $ECHO "  cleaning $TMP_DIR...\c"
    rm -rf $TMP_DIR/*
    $ECHO " done"

    # self-consistent calculation
    cat > al.scf.$diago.xml << EOF
<?xml version="1.0" encoding="UTF-8"?>


<input calculation="scf" prefix="al">

	<cell type="qecell">
		<qecell ibrav="2" alat="7.50">
			<real rank="1" n1="5">
				0.0 0.0 0.0 0.0 0.0
			</real>
		</qecell>
	</cell>

	<atomic_species ntyp="1">
		<specie name="Al">
			<property name="mass">
				<real>26.98</real>
			</property>
			<property name="pseudofile">
				<string>Al.pz-vbc.UPF</string>
			</property>
		</specie>
	</atomic_species>

	<atomic_list units="alat" nat="1" >
		<atom name="Al">
			<position>
				<real rank="1" n1="3">
					0.00 0.00 0.00
				</real>
			</position>
		</atom>		
	</atomic_list>	
	
	<field name="InputOutput">

		<parameter name="restart_mode">
			<string>
				from_scratch
			</string>
		</parameter>

		<parameter name="pseudo_dir">
			<string>
				$PSEUDO_DIR/
			</string>
		</parameter>
		
		<parameter name="outdir">
			<string>
				$TMP_DIR/
			</string>
		</parameter>
		
		<parameter name="tstress">
			<logical>
				true
			</logical>
		</parameter>	
		
		<parameter name="tprnfor">
			<logical>
				true
			</logical>
		</parameter>
					
	</field>
	
	<field name="Numerics">

		<parameter name="ecutwfc">
			<real>
				15.0
			</real>
		</parameter>
		
		<parameter name="diagonalization">
			<string>
				$diago
			</string>
		</parameter>
		
		<parameter name="mixing_beta">
			<real>
				0.7
			</real>
		</parameter>
	
	</field>
	
	<field name="Options">

		<parameter name="occupations">
			<string>
				smearing
			</string>
		</parameter>
		
		<parameter name="smearing">
			<string>
				marzari-vanderbilt
			</string>
		</parameter>
		
		<parameter name="degauss">
			<real>
				0.05
			</real>
		</parameter>		
	
	</field>		

	
	<k_points type="tpiba">
		<mesh npoints="60">
			<real rank="2" n1="4" n2="60">
				   0.0625000  0.0625000  0.0625000   1.00
				   0.0625000  0.0625000  0.1875000   3.00
				   0.0625000  0.0625000  0.3125000   3.00
				   0.0625000  0.0625000  0.4375000   3.00
				   0.0625000  0.0625000  0.5625000   3.00
				   0.0625000  0.0625000  0.6875000   3.00
				   0.0625000  0.0625000  0.8125000   3.00
				   0.0625000  0.0625000  0.9375000   3.00
				   0.0625000  0.1875000  0.1875000   3.00
				   0.0625000  0.1875000  0.3125000   6.00
				   0.0625000  0.1875000  0.4375000   6.00
				   0.0625000  0.1875000  0.5625000   6.00
				   0.0625000  0.1875000  0.6875000   6.00
				   0.0625000  0.1875000  0.8125000   6.00
				   0.0625000  0.1875000  0.9375000   6.00
				   0.0625000  0.3125000  0.3125000   3.00
				   0.0625000  0.3125000  0.4375000   6.00
				   0.0625000  0.3125000  0.5625000   6.00
				   0.0625000  0.3125000  0.6875000   6.00
				   0.0625000  0.3125000  0.8125000   6.00
				   0.0625000  0.3125000  0.9375000   6.00
				   0.0625000  0.4375000  0.4375000   3.00
				   0.0625000  0.4375000  0.5625000   6.00
				   0.0625000  0.4375000  0.6875000   6.00
				   0.0625000  0.4375000  0.8125000   6.00
				   0.0625000  0.4375000  0.9375000   6.00
				   0.0625000  0.5625000  0.5625000   3.00
				   0.0625000  0.5625000  0.6875000   6.00
				   0.0625000  0.5625000  0.8125000   6.00
				   0.0625000  0.6875000  0.6875000   3.00
				   0.0625000  0.6875000  0.8125000   6.00
				   0.0625000  0.8125000  0.8125000   3.00
				   0.1875000  0.1875000  0.1875000   1.00
				   0.1875000  0.1875000  0.3125000   3.00
				   0.1875000  0.1875000  0.4375000   3.00
				   0.1875000  0.1875000  0.5625000   3.00
				   0.1875000  0.1875000  0.6875000   3.00
				   0.1875000  0.1875000  0.8125000   3.00
				   0.1875000  0.3125000  0.3125000   3.00
				   0.1875000  0.3125000  0.4375000   6.00
				   0.1875000  0.3125000  0.5625000   6.00
				   0.1875000  0.3125000  0.6875000   6.00
				   0.1875000  0.3125000  0.8125000   6.00
				   0.1875000  0.4375000  0.4375000   3.00
				   0.1875000  0.4375000  0.5625000   6.00
				   0.1875000  0.4375000  0.6875000   6.00
				   0.1875000  0.4375000  0.8125000   6.00
				   0.1875000  0.5625000  0.5625000   3.00
				   0.1875000  0.5625000  0.6875000   6.00
				   0.1875000  0.6875000  0.6875000   3.00
				   0.3125000  0.3125000  0.3125000   1.00
				   0.3125000  0.3125000  0.4375000   3.00
				   0.3125000  0.3125000  0.5625000   3.00
				   0.3125000  0.3125000  0.6875000   3.00
				   0.3125000  0.4375000  0.4375000   3.00
				   0.3125000  0.4375000  0.5625000   6.00
				   0.3125000  0.4375000  0.6875000   6.00
				   0.3125000  0.5625000  0.5625000   3.00
				   0.4375000  0.4375000  0.4375000   1.00
				   0.4375000  0.4375000  0.5625000   3.00
			</real>
		</mesh>
	</k_points>
</input>
EOF
    $ECHO "  running the scf calculation for Al...\c"
    $PW_COMMAND < al.scf.$diago.xml > al.scf.$diago.out
    check_failure $?
    $ECHO " done"

    # band structure calculation along delta, sigma and lambda lines
    cat > al.band.$diago.xml << EOF
<?xml version="1.0" encoding="UTF-8"?>


<input calculation="bands" prefix="al">

	<cell type="qecell">
		<qecell ibrav="2" alat="7.50">
			<real rank="1" n1="5">
				0.0 0.0 0.0 0.0 0.0
			</real>
		</qecell>
	</cell>

	<atomic_species ntyp="1">
		<specie name="Al">
			<property name="mass">
				<real>26.98</real>
			</property>
			<property name="pseudofile">
				<string>Al.pz-vbc.UPF</string>
			</property>
		</specie>
	</atomic_species>

	<atomic_list units="alat" nat="1" >
		<atom name="Al">
			<position>
				<real rank="1" n1="3">
					0.00 0.00 0.00
				</real>
			</position>
		</atom>		
	</atomic_list>			
	
	
	<field name="InputOutput">

		<parameter name="pseudo_dir">
			<string>
				$PSEUDO_DIR/
			</string>
		</parameter>
		
		<parameter name="outdir">
			<string>
				$TMP_DIR/
			</string>
		</parameter>
	
	</field>
	
	<field name="Numerics">

		<parameter name="ecutwfc">
			<real>
				15.0
			</real>
		</parameter>
		
		<parameter name="diagonalization">
			<string>
				$diago
			</string>
		</parameter>
	
	</field>
	
	<field name="Options">

		<parameter name="nbnd">
			<integer>
				8
			</integer>
		</parameter>
	
	</field>
	

	
	<k_points type="tpiba">
		<mesh npoints="28">
			<real rank="2" n1="4" n2="28">
				 0.0 0.0 0.0 1.0
			     0.0 0.0 0.1 1.0
			     0.0 0.0 0.2 1.0
			     0.0 0.0 0.3 1.0
			     0.0 0.0 0.4 1.0
			     0.0 0.0 0.5 1.0
			     0.0 0.0 0.6 1.0
			     0.0 0.0 0.7 1.0
			     0.0 0.0 0.8 1.0
			     0.0 0.0 0.9 1.0
			     0.0 0.0 1.0 1.0
			     0.0 0.0 0.0 1.0
			     0.0 0.1 0.1 1.0
			     0.0 0.2 0.2 1.0
			     0.0 0.3 0.3 1.0
			     0.0 0.4 0.4 1.0
			     0.0 0.5 0.5 1.0
			     0.0 0.6 0.6 1.0
			     0.0 0.7 0.7 1.0
			     0.0 0.8 0.8 1.0
			     0.0 0.9 0.9 1.0
			     0.0 1.0 1.0 1.0
			     0.0 0.0 0.0 1.0
			     0.1 0.1 0.1 1.0
			     0.2 0.2 0.2 1.0
			     0.3 0.3 0.3 1.0
			     0.4 0.4 0.4 1.0
			     0.5 0.5 0.5 1.0
			</real>
		</mesh>
	</k_points>
</input>
EOF
    $ECHO "  running the band-structure calculation for Al...\c"
    $PW_COMMAND < al.band.$diago.xml > al.band.$diago.out
    check_failure $?
    $ECHO " done"

    # clean TMP_DIR
    $ECHO "  cleaning $TMP_DIR...\c"
    rm -rf $TMP_DIR/*
    $ECHO " done"

    # self-consistent calculation
    cat > cu.scf.$diago.xml << EOF
<?xml version="1.0" encoding="UTF-8"?>


<input calculation="scf" prefix="cu">

	<cell type="qecell">
		<qecell ibrav="2" alat="6.73">
			<real rank="1" n1="5">
				0.0 0.0 0.0 0.0 0.0
			</real>
		</qecell>
	</cell>

	<atomic_species ntyp="1">
		<specie name="Cu">
			<property name="mass">
				<real>63.55</real>
			</property>
			<property name="pseudofile">
				<string>Cu.pz-d-rrkjus.UPF</string>
			</property>
		</specie>
	</atomic_species>

	<atomic_list units="alat" nat="1" >
		<atom name="Cu">
			<position>
				<real rank="1" n1="3">
					0.0 0.0 0.0
				</real>
			</position>
		</atom>		
	</atomic_list>	
	
	
	<field name="InputOutput">

		<parameter name="restart_mode">
			<string>
				from_scratch
			</string>
		</parameter>

		<parameter name="pseudo_dir">
			<string>
				$PSEUDO_DIR/
			</string>
		</parameter>
		
		<parameter name="outdir">
			<string>
				$TMP_DIR/
			</string>
		</parameter>
		
		<parameter name="tstress">
			<logical>
				true
			</logical>
		</parameter>	
		
		<parameter name="tprnfor">
			<logical>
				true
			</logical>
		</parameter>
					
	</field>
	
	<field name="Numerics">

		<parameter name="ecutwfc">
			<real>
				25.0
			</real>
		</parameter>
		
		<parameter name="ecutrho">
			<real>
				300.0
			</real>
		</parameter>
		
		<parameter name="diagonalization">
			<string>
				$diago
			</string>
		</parameter>
		
		<parameter name="conv_thr">
			<real>
				1.0e-8
			</real>
		</parameter>
		
		<parameter name="mixing_beta">
			<real>
				0.7
			</real>
		</parameter>
	
	</field>
	
	<field name="Options">

		<parameter name="occupations">
			<string>
				smearing
			</string>
		</parameter>
		
		<parameter name="smearing">
			<string>
				gaussian
			</string>
		</parameter>
		
		<parameter name="degauss">
			<real>
				0.02
			</real>
		</parameter>		
	
	</field>		

	
	<k_points type="automatic">
		<mesh>
			<integer rank="1" n1="6">
				 8 8 8 0 0 0
			</integer>
		</mesh>
	</k_points>
</input>
EOF
    $ECHO "  running the scf calculation for Cu...\c"
    $PW_COMMAND < cu.scf.$diago.xml > cu.scf.$diago.out
    check_failure $?
    $ECHO " done"

    # band structure calculation along delta, sigma and lambda lines
    cat > cu.band.$diago.xml << EOF
<?xml version="1.0" encoding="UTF-8"?>


<input calculation="bands" prefix="cu">

	<cell type="qecell">
		<qecell ibrav="2" alat="6.73">
			<real rank="1" n1="5">
				0.0 0.0 0.0 0.0 0.0
			</real>
		</qecell>
	</cell>

	<atomic_species ntyp="1">
		<specie name="Cu">
			<property name="mass">
				<real>63.55</real>
			</property>
			<property name="pseudofile">
				<string>Cu.pz-d-rrkjus.UPF</string>
			</property>
		</specie>
	</atomic_species>

	<atomic_list units="alat" nat="1" >
		<atom name="Cu">
			<position>
				<real rank="1" n1="3">
					0.0 0.0 0.0
				</real>
			</position>
		</atom>		
	</atomic_list>		
	
	
	<field name="InputOutput">

		<parameter name="pseudo_dir">
			<string>
				$PSEUDO_DIR/
			</string>
		</parameter>
		
		<parameter name="outdir">
			<string>
				$TMP_DIR/
			</string>
		</parameter>
		
	</field>
	
	<field name="Numerics">

		<parameter name="ecutwfc">
			<real>
				25.0
			</real>
		</parameter>
		
		<parameter name="ecutrho">
			<real>
				300.0
			</real>
		</parameter>
		
		<parameter name="diagonalization">
			<string>
				$diago
			</string>
		</parameter>
		
	</field>
	
	<field name="Options">

		<parameter name="nbnd">
			<integer>
				8
			</integer>
		</parameter>
	
	</field>	

	
	<k_points type="tpiba">
		<mesh npoints="28">
			<real rank="2" n1="4" n2="28">
				   0.0 0.0 0.0 1.0
				   0.0 0.0 0.1 1.0
				   0.0 0.0 0.2 1.0
				   0.0 0.0 0.3 1.0
				   0.0 0.0 0.4 1.0
				   0.0 0.0 0.5 1.0
				   0.0 0.0 0.6 1.0
				   0.0 0.0 0.7 1.0
				   0.0 0.0 0.8 1.0
				   0.0 0.0 0.9 1.0
				   0.0 0.0 1.0 1.0
				   0.0 0.0 0.0 1.0
				   0.0 0.1 0.1 1.0
				   0.0 0.2 0.2 1.0
				   0.0 0.3 0.3 1.0
				   0.0 0.4 0.4 1.0
				   0.0 0.5 0.5 1.0
				   0.0 0.6 0.6 1.0
				   0.0 0.7 0.7 1.0
				   0.0 0.8 0.8 1.0
				   0.0 0.9 0.9 1.0
				   0.0 1.0 1.0 1.0
				   0.0 0.0 0.0 1.0
				   0.1 0.1 0.1 1.0
				   0.2 0.2 0.2 1.0
				   0.3 0.3 0.3 1.0
				   0.4 0.4 0.4 1.0
				   0.5 0.5 0.5 1.0

			</real>
		</mesh>
	</k_points>
</input>
EOF
    $ECHO "  running the band-structure calculation for Cu...\c"
    $PW_COMMAND < cu.band.$diago.xml > cu.band.$diago.out
    check_failure $?
    $ECHO " done"

    # clean TMP_DIR
    $ECHO "  cleaning $TMP_DIR...\c"
    rm -rf $TMP_DIR/*
    $ECHO " done"

    # self-consistent calculation
    cat > ni.scf.$diago.xml << EOF
<?xml version="1.0" encoding="UTF-8"?>


<input calculation="scf" prefix="ni">

	<cell type="qecell">
		<qecell ibrav="2" alat="6.48">
			<real rank="1" n1="5">
				0.0 0.0 0.0 0.0 0.0
			</real>
		</qecell>
	</cell>

	<atomic_species ntyp="1">
		<specie name="Ni">
			<property name="mass">
				<real>58.69</real>
			</property>
			<property name="pseudofile">
				<string>Ni.pz-nd-rrkjus.UPF</string>
			</property>
			<property name="starting_magnetization">
				<real>
					0.7
				</real>
			</property>
		</specie>
	</atomic_species>

	<atomic_list units="alat" nat="1" >
		<atom name="Ni">
			<position>
				<real rank="1" n1="3">
					0.0 0.0 0.0
				</real>
			</position>
		</atom>		
	</atomic_list>			
	
	
	<field name="InputOutput">

		<parameter name="restart_mode">
			<string>
				from_scratch
			</string>
		</parameter>

		<parameter name="pseudo_dir">
			<string>
				$PSEUDO_DIR/
			</string>
		</parameter>
		
		<parameter name="outdir">
			<string>
				$TMP_DIR/
			</string>
		</parameter>
		
		<parameter name="tstress">
			<logical>
				true
			</logical>
		</parameter>	
		
		<parameter name="tprnfor">
			<logical>
				true
			</logical>
		</parameter>
					
	</field>
	
	<field name="Numerics">

		<parameter name="ecutwfc">
			<real>
				24.0
			</real>
		</parameter>
		
		<parameter name="ecutrho">
			<real>
				288.0
			</real>
		</parameter>
		
		<parameter name="diagonalization">
			<string>
				$diago
			</string>
		</parameter>
		
		<parameter name="conv_thr">
			<real>
				1.0e-8
			</real>
		</parameter>
		
		<parameter name="mixing_beta">
			<real>
				0.7
			</real>
		</parameter>
	
	</field>
	
	<field name="Options">

		<parameter name="occupations">
			<string>
				smearing
			</string>
		</parameter>
		
		<parameter name="smearing">
			<string>
				methfessel-paxton
			</string>
		</parameter>
		
		<parameter name="degauss">
			<real>
				0.02
			</real>
		</parameter>		
	
	</field>
	
	<field name="Fields">
		
		<parameter name="nspin">
			<integer>
				2
			</integer>
		</parameter>
		
	</field>	
	
	<k_points type="tpiba">
		<mesh npoints="60">
			<real rank="2" n1="4" n2="60">
				   0.0625000  0.0625000  0.0625000   1.00
				   0.0625000  0.0625000  0.1875000   3.00
				   0.0625000  0.0625000  0.3125000   3.00
				   0.0625000  0.0625000  0.4375000   3.00
				   0.0625000  0.0625000  0.5625000   3.00
				   0.0625000  0.0625000  0.6875000   3.00
				   0.0625000  0.0625000  0.8125000   3.00
				   0.0625000  0.0625000  0.9375000   3.00
				   0.0625000  0.1875000  0.1875000   3.00
				   0.0625000  0.1875000  0.3125000   6.00
				   0.0625000  0.1875000  0.4375000   6.00
				   0.0625000  0.1875000  0.5625000   6.00
				   0.0625000  0.1875000  0.6875000   6.00
				   0.0625000  0.1875000  0.8125000   6.00
				   0.0625000  0.1875000  0.9375000   6.00
				   0.0625000  0.3125000  0.3125000   3.00
				   0.0625000  0.3125000  0.4375000   6.00
				   0.0625000  0.3125000  0.5625000   6.00
				   0.0625000  0.3125000  0.6875000   6.00
				   0.0625000  0.3125000  0.8125000   6.00
				   0.0625000  0.3125000  0.9375000   6.00
				   0.0625000  0.4375000  0.4375000   3.00
				   0.0625000  0.4375000  0.5625000   6.00
				   0.0625000  0.4375000  0.6875000   6.00
				   0.0625000  0.4375000  0.8125000   6.00
				   0.0625000  0.4375000  0.9375000   6.00
				   0.0625000  0.5625000  0.5625000   3.00
				   0.0625000  0.5625000  0.6875000   6.00
				   0.0625000  0.5625000  0.8125000   6.00
				   0.0625000  0.6875000  0.6875000   3.00
				   0.0625000  0.6875000  0.8125000   6.00
				   0.0625000  0.8125000  0.8125000   3.00
				   0.1875000  0.1875000  0.1875000   1.00
				   0.1875000  0.1875000  0.3125000   3.00
				   0.1875000  0.1875000  0.4375000   3.00
				   0.1875000  0.1875000  0.5625000   3.00
				   0.1875000  0.1875000  0.6875000   3.00
				   0.1875000  0.1875000  0.8125000   3.00
				   0.1875000  0.3125000  0.3125000   3.00
				   0.1875000  0.3125000  0.4375000   6.00
				   0.1875000  0.3125000  0.5625000   6.00
				   0.1875000  0.3125000  0.6875000   6.00
				   0.1875000  0.3125000  0.8125000   6.00
				   0.1875000  0.4375000  0.4375000   3.00
				   0.1875000  0.4375000  0.5625000   6.00
				   0.1875000  0.4375000  0.6875000   6.00
				   0.1875000  0.4375000  0.8125000   6.00
				   0.1875000  0.5625000  0.5625000   3.00
				   0.1875000  0.5625000  0.6875000   6.00
				   0.1875000  0.6875000  0.6875000   3.00
				   0.3125000  0.3125000  0.3125000   1.00
				   0.3125000  0.3125000  0.4375000   3.00
				   0.3125000  0.3125000  0.5625000   3.00
				   0.3125000  0.3125000  0.6875000   3.00
				   0.3125000  0.4375000  0.4375000   3.00
				   0.3125000  0.4375000  0.5625000   6.00
				   0.3125000  0.4375000  0.6875000   6.00
				   0.3125000  0.5625000  0.5625000   3.00
				   0.4375000  0.4375000  0.4375000   1.00
				   0.4375000  0.4375000  0.5625000   3.00
			</real>
		</mesh>
	</k_points>
</input>
EOF
    $ECHO "  running the scf calculation for Ni...\c"
    $PW_COMMAND < ni.scf.$diago.xml > ni.scf.$diago.out
    check_failure $?
    $ECHO " done"

    # band structure calculation along delta, sigma and lambda lines
    cat > ni.band.$diago.xml << EOF
<?xml version="1.0" encoding="UTF-8"?>


<input calculation="bands" prefix="ni">

	<cell type="qecell">
		<qecell ibrav="2" alat="6.48">
			<real rank="1" n1="5">
				0.0 0.0 0.0 0.0 0.0
			</real>
		</qecell>
	</cell>

	<atomic_species ntyp="1">		
		<specie name="Ni">
			<property name="mass">
				<real>58.69</real>
			</property>
			<property name="pseudofile">
				<string>Ni.pz-nd-rrkjus.UPF</string>
			</property>
			<property name="starting_magnetization">
				<real>
					0.7
				</real>
			</property>
		</specie>
	</atomic_species>

	<atomic_list units="alat" nat="1" >
		<atom name="Ni">
			<position>
				<real rank="1" n1="3">
					0.0 0.0 0.0
				</real>
			</position>
		</atom>		
	</atomic_list>		
	
	
	<field name="InputOutput">

		<parameter name="pseudo_dir">
			<string>
				$PSEUDO_DIR/
			</string>
		</parameter>
		
		<parameter name="outdir">
			<string>
				$TMP_DIR/
			</string>
		</parameter>
		
	</field>
	
	<field name="Numerics">

		<parameter name="ecutwfc">
			<real>
				24.0
			</real>
		</parameter>
		
		<parameter name="ecutrho">
			<real>
				288.0
			</real>
		</parameter>
		
		<parameter name="diagonalization">
			<string>
				$diago
			</string>
		</parameter>
		
	</field>
	
	<field name="Options">

		<parameter name="nbnd">
			<integer>
				8
			</integer>
		</parameter>
	
	</field>
	
	<field name="Fields">
		
		<parameter name="nspin">
			<integer>
				2
			</integer>
		</parameter>
		
	</field>	

	
	<k_points type="tpiba">
		<mesh npoints="28">
			<real rank="2" n1="4" n2="28">
				   0.0 0.0 0.0 1.0
				   0.0 0.0 0.1 1.0
				   0.0 0.0 0.2 1.0
				   0.0 0.0 0.3 1.0
				   0.0 0.0 0.4 1.0
				   0.0 0.0 0.5 1.0
				   0.0 0.0 0.6 1.0
				   0.0 0.0 0.7 1.0
				   0.0 0.0 0.8 1.0
				   0.0 0.0 0.9 1.0
				   0.0 0.0 1.0 1.0
				   0.0 0.0 0.0 1.0
				   0.0 0.1 0.1 1.0
				   0.0 0.2 0.2 1.0
				   0.0 0.3 0.3 1.0
				   0.0 0.4 0.4 1.0
				   0.0 0.5 0.5 1.0
				   0.0 0.6 0.6 1.0
				   0.0 0.7 0.7 1.0
				   0.0 0.8 0.8 1.0
				   0.0 0.9 0.9 1.0
				   0.0 1.0 1.0 1.0
				   0.0 0.0 0.0 1.0
				   0.1 0.1 0.1 1.0
				   0.2 0.2 0.2 1.0
				   0.3 0.3 0.3 1.0
				   0.4 0.4 0.4 1.0
				   0.5 0.5 0.5 1.0
			</real>
		</mesh>
	</k_points>
</input>
EOF
    $ECHO "  running the band-structure calculation for Ni...\c"
    $PW_COMMAND < ni.band.$diago.xml > ni.band.$diago.out|
    check_failure $?
    $ECHO " done"
done

$ECHO
$ECHO "$EXAMPLE_DIR : done"
