quantum-espresso/examples/example22/run_example

#!/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 pwnc.x to calculate the total energy"
$ECHO "and the band structure of fcc-Pt with a fully relativistic "
$ECHO "pseudo-potential including spin-orbit coupling."
$ECHO "pwcond.x is used to calculate the complex bands"
$ECHO "including spin-orbit coupling."

# set the needed environment variables
. ../environment_variables

# required executables and pseudopotentials
BIN_LIST="pwnc.x pwcond.x"
PSEUDO_LIST="Ptrel.RRKJ3.UPF"

$ECHO
$ECHO "  executables directory: $BIN_DIR"
$ECHO "  pseudo directory:      $PSEUDO_DIR"
$ECHO "  temporary directory:   $TMP_DIR"
$ECHO
$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 "ERROR: $PSEUDO_DIR/$FILE not existent or not readable"
        $ECHO "Aborting"
        exit 1
    fi
done
$ECHO " done"

# how to run executables
PWNC_COMMAND="$PARA_PREFIX $BIN_DIR/pwnc.x $PARA_POSTFIX"
PWCOND_COMMAND="$PARA_PREFIX $BIN_DIR/pwcond.x $PARA_POSTFIX"
$ECHO
$ECHO "  running pwnc.x as: $PWNC_COMMAND"
$ECHO "  running pwcond.x as: $PWCOND_COMMAND"
$ECHO
 
# clean TMP_DIR
$ECHO "  cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/*
$ECHO " done"

# self-consistent calculation
cat > pt.scf.in << EOF
Pt
Pt
 &control
    calculation = 'scf'
    restart_mode='from_scratch',
    prefix='Pt',
    tprnfor = .true.
    pseudo_dir = '$PSEUDO_DIR/',
    outdir='$TMP_DIR/'
 /
 &system    
    ibrav=  2, celldm(1) =7.42, nat=  1, ntyp= 1,
    lspinorb=.true.,
    noncolin=.true.,
    starting_magnetization=0.0,
    occupations='smearing',
    degauss=0.02,
    smearing='mp',
    ecutwfc =30.0, 
    ecutrho =250.0, 
 /
 &electrons
    mixing_beta = 0.7, 
    conv_thr =  1.0d-8
 /
ATOMIC_SPECIES
Pt  79.90    Ptrel.RRKJ3.UPF
ATOMIC_POSITIONS
Pt  0.0000000   0.00000000   0.0  
K_POINTS AUTOMATIC
4 4 4 1 1 1 
EOF
$ECHO "  running the scf calculation for Pt with spin-orbit coupling...\c"
$PWNC_COMMAND < pt.scf.in > pt.scf.out
$ECHO " done"

# a non self-consistent calculation
cat > pt.nscf.in << EOF
Pt
Pt
 &control
    calculation = 'nscf'
    restart_mode='from_scratch',
    prefix='Pt',
    tprnfor = .true.
    pseudo_dir = '$PSEUDO_DIR/',
    outdir='$TMP_DIR/'
 /
 &system    
    ibrav=  2, celldm(1) =7.42, nat=  1, ntyp= 1,
    lspinorb=.true.,
    noncolin=.true.,
    starting_magnetization=0.0,
    occupations='smearing',
    degauss=0.02,
    smearing='mp',
    ecutwfc =30.0, 
    ecutrho =250.0, 
 /
 &electrons
    mixing_beta = 0.7, 
    conv_thr =  1.0d-8
 /
ATOMIC_SPECIES
Pt  79.90    Ptrel.RRKJ3.UPF
ATOMIC_POSITIONS
Pt  0.0000000   0.00000000   0.0  
K_POINTS 
11
0.0 0.0 0.0 0.0
0.0 0.0 0.1 0.1
0.0 0.0 0.2 0.2
0.0 0.0 0.3 0.3
0.0 0.0 0.4 0.4
0.0 0.0 0.5 0.5
0.0 0.0 0.6 0.6
0.0 0.0 0.7 0.7
0.0 0.0 0.8 0.8
0.0 0.0 0.9 0.9
0.0 0.0 1.0 1.0
EOF
$ECHO "  running the non-scf calculation for Pt with spin-orbit coupling...\c"
$PWNC_COMMAND < pt.nscf.in > pt.nscf.out
$ECHO " done"

# a self-consistent calculation of Pt in a tetragonal cell
cat > pt.tet.in << EOF
 &control
    calculation='scf',
    restart_mode='from_scratch',
    pseudo_dir = '$PSEUDO_DIR/',
    outdir='$TMP_DIR/',
    prefix='ptt',
 /
 &system
    ibrav = 6, 
    celldm(1) =5.23, 
    celldm(3) =1.4142, 
    nat= 2, 
    ntyp= 1,
    noncolin=.true.,
    lspinorb=.true.,
    starting_magnetization(1)=0.0,
    ecutwfc = 30.0, 
    ecutrho = 250.0,
    occupations='smearing', 
    smearing='methfessel-paxton', 
    degauss=0.02
 /
 &electrons
    conv_thr = 1.0e-8
    mixing_beta = 0.7
 /
ATOMIC_SPECIES
 Pt 58.69 Ptrel.RRKJ3.UPF 
ATOMIC_POSITIONS
 Pt 0.  0.  0. 
 Pt 0.5 0.5 0.7071
K_POINTS (automatic)
 4 4 3 1 1 1                
EOF
$ECHO "  running the scf calculation for Pt with tetragonal cell...\c"
$PWNC_COMMAND < pt.tet.in > pt.tet.out
$ECHO " done"

# Calculation of the complex bands of Pt 
cat > pt.cond.in << EOF
 &inputcond
    outdir='$TMP_DIR/'     
    prefix='ptt'
    band_file = 'bands.pt'
    ikind=0  
    bdl1=0.0d0
    bdl2=1.4142d0
    energy0=0.0d0
    denergy=-0.2d0
    ewind=4.d0
    llapack=.true.
    epsproj=1.d-7
    cutplot=2.d0
 /
    1
    0.0 0.0 1.0
    1
EOF
$ECHO "  running the calculation of the complex bands of Pt...\c"
$PWCOND_COMMAND < pt.cond.in > pt.cond.out
$ECHO " done"


$ECHO
$ECHO "$EXAMPLE_DIR: done"