#!/bin/sh
####################################################################
#
# set the needed environment variables
#

PW_ROOT=/home/sprokuda/PWscf
PSEUDO_DIR=/home/sprokuda/PWscf/pseudo
TMP_DIR=/scratch


PARA_PREFIX=
PARA_POSTFIX=
#
#
# check whether echo needs the -e option
if [ "`echo -e`" = "-e" ]; then
   echo='echo'
else
   echo='echo -e'
fi
#
$echo ' '
$echo ' running '$0':'
$echo ' This example shows how to use pw.x and ph.x to calculate phonon '
$echo ' frequencies at Gamma and X for Ge in diamond structure. '
$echo ' ' 
#
# check that needed directories and files exist
#
$echo ' PW_ROOT    is  defined as '$PW_ROOT' '
$echo ' PSEUDO_DIR is  defined as '$PSEUDO_DIR' '
$echo ' TMP_DIR    is  defined as '$TMP_DIR' '
$echo ' '
$echo ' checking that needed directories and files exist; \c'
if [ ! -d $PW_ROOT ]; then 
   $echo;$echo ' STOPPING: directory '$PW_ROOT' does not exist'; exit
else
  if [ ! -f $PW_ROOT/bin/pw.x ]; then 
     echo;echo ' STOPPING: executable '$PW_ROOT/bin/pw.x' does not exist'; exit
  fi
  if [ ! -f $PW_ROOT/bin/ph.x ]; then 
     $echo;$echo ' STOPPING: executable '$PW_ROOT/bin/ph.x' does not exist'; exit
  fi
fi
if [ ! -d $PSEUDO_DIR ]; then 
   $echo;$echo ' STOPPING: directory '$PSEUDO_DIR' does not exist'; exit
else
  if [ ! -f $PSEUDO_DIR/Ge.pz-bhs.UPF ]; then 
      $echo;$echo ' STOPPING: pseudop file '$PSEUDO_DIR/Ge.pz-bhs.UPF' does not exist'; exit
  fi
fi
if [ ! -d $TMP_DIR ]; then 
   $echo;$echo ' STOPPING: directory '$TMP_DIR' does not exist'; exit
fi

$echo ' done'
#
# clean TMP_DIR
#
 $echo ' cleaning '$TMP_DIR' ; \c'
 rm -f $TMP_DIR/*
$echo ' done'
#
# output in results/
#
if [ ! -d results ]; then 
   mkdir  results
fi
cd results

#
# self-consistent calculation
#
cat > ge.scf.in << EOF
Ge
Germanium
 &control
    calculation='scf',
    restart_mode='from_scratch',
    prefix='ge'
    pseudo_dir = '$PSEUDO_DIR/',
    outdir='$TMP_DIR/'
 /
 &system    
    ibrav = 2, celldm(1) =10.6260, nat=  2, ntyp= 1,
    ecutwfc = 18.0
 /
 &electrons
    mixing_beta = 0.7
    conv_thr =  1.0d-8
 /
ATOMIC_SPECIES
 Ge  72.61  Ge.pz-bhs.UPF
ATOMIC_POSITIONS
 Ge 0.00 0.00 0.00 
 Ge 0.25 0.25 0.25 
K_POINTS
  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
EOF
$echo ' running the scf calculation; \c'
$PARA_PREFIX $PW_ROOT/bin/pw.x $PARA_POSTFIX < ge.scf.in > ge.scf.out
$echo ' done'

#---------------------------------------------------------------------------------------------------------------
#-----------------------              0.1 calculation                -------------------------------------------
#---------------------------------------------------------------------------------------------------------------

#
# non self-consistent calculation at 0.1
#
cat > ge.nscf_011.in << EOF
Ge
Germanium
 &control
    calculation='phonon'
    prefix  = 'ge'
    pseudo_dir = '$PSEUDO_DIR/',
    outdir='$TMP_DIR/'
 /
 &system
    ibrav=  2, celldm(1) =10.6260, nat=  2, ntyp= 1,
    ecutwfc =18.0,
 /
 &electrons
    conv_thr =  1.0d-8
 /
 &phonon
    xqq(1)=0.0, xqq(2)=0.1, xqq(3)=0.1
 /
ATOMIC_SPECIES
 Ge  72.61  Ge.pz-bhs.UPF
ATOMIC_POSITIONS
 Ge 0.00 0.00 0.00
 Ge 0.25 0.25 0.25
K_POINTS
  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
EOF
$echo ' running the nscf calculation at 011; \c'
$PARA_PREFIX $PW_ROOT/bin/pw.x $PARA_POSTFIX < ge.nscf_011.in > ge.nscf_011.out
$echo ' done'

#
# phonon calculation at 05
#
cat > ge.ph_011.in << EOF

 &inputph
  tr2_ph=1.0d-14,
  prefix='ge',
  amass(1)=72.61,
  tmp_dir='$TMP_DIR/',
  fildyn='ge.dyn_011.out',
 /
0.0 0.1 0.1
EOF
$echo ' running the phonon calculation at 011; \c'
$PARA_PREFIX $PW_ROOT/bin/ph.x $PARA_POSTFIX < ge.ph_011.in > ge.ph_011.out
$echo ' done'