#PBS -l nodes=1:ppn=8
#PBS -V



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

EXAMPLE_DIR=/home/scicomp/work/LiFeAs-0GPa

# 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
. /home/scicomp/work/environment_variables

# required executables and pseudopotentials
BIN_LIST="pw.x dos.x projwfc.x kvecs_FS.x bands_FS.x bands.x fs.x hp.x"


$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"


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



# how to run executables
PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX"
DOS_COMMAND="$PARA_PREFIX $BIN_DIR/dos.x $PARA_POSTFIX"
PROJWFC_COMMAND="$PARA_PREFIX $BIN_DIR/projwfc.x $PARA_POSTFIX"
KVECS_COMMAND="$BIN_DIR/kvecs_FS.x "
BANDS_COMMAND="$PARA_PREFIX $BIN_DIR/bands.x $PARA_POSTFIX"
FS_COMMAND="$BIN_DIR/fs.x "
HP_COMMAND="$PARA_PREFIX $BIN_DIR/hp.x $PARA_POSTFIX"
$ECHO
$ECHO "  running pw.x as:      $PW_COMMAND"
$ECHO "  running dos.x as:     $DOS_COMMAND"
$ECHO "  running projwfc.x as: $PROJWFC_COMMAND"
$ECHO "  running gnuplot as:   $GP_COMMAND"
$ECHO "  running kvecs_FS.x as:  $KVECS_COMMAND"
$ECHO "  running bands.x as:  $BANDS_COMMAND"
$ECHO "  running fs.x as:      $FS_COMMAND"
$ECHO "  running hp.x as:      $HP_COMMAND"
$ECHO

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



## ===================================================
NAME='LiFeAs-0GPa'
PRE='111'
## ===================================================


#------------------------------------------------------------------------------------------
# start of self-consistent calculation
#------------------------------------------------------------------------------------------
cat >  $NAME.scf << EOF
 &control
    calculation='scf'
    restart_mode='from_scratch',
    pseudo_dir ='/home/scicomp/work/Pseudo/ABINIT_ONCVPP'
    outdir='./'
    prefix='$PRE'
    verbosity='high'
 /
 &system
    ibrav = 6,     
    celldm(1) =7.135, 
    celldm(3) =1.681,
    nat= 6, 
    ntyp= 3,
    ecutwfc = 80.0, 
    nspin = 1,
    occupations='smearing', 
    smearing='gaussian', 
    degauss=0.02
    nosym = .true.,
    lda_plus_u = .true.,
    lda_plus_u_kind = 0,
    U_projection_type = 'ortho-atomic',
    Hubbard_U(1) = 1.d-8
 /
 &electrons
    conv_thr = 1.0D-15
    mixing_mode = 'plain'
    mixing_beta = 0.5
    diagonalization = 'david'
/
 &ions
 /
 &cell
 cell_dynamics = 'bgfs',
 cell_dofree = 'shape'
 /

ATOMIC_SPECIES
 Fe 55.85 Fe_ONCV_PBE_sr.upf
 Li  6.94 Li_ONCV_PBE_sr.upf
 As 74.92 As_ONCV_PBE_sr.upf 
 
 

ATOMIC_POSITIONS (crystal)
Fe     0.000000000         0.000000000         0.000000000
Fe     0.500000000         0.500000000         0.000000000
Li     0.500000000        -0.000000000         0.760000024
Li    -0.000000000         0.500000000         0.240000014
As     0.500000000        -0.000000000         0.239999995
As    -0.000000000         0.500000000         0.760000024 
  

 

K_POINTS (automatic)
12 12 8 0 0 0

EOF

$ECHO "  running scf calculation ..\c"
$PW_COMMAND  < $NAME.scf > scf.out
check_failure $?
$ECHO " done"
#------------------------------------------------------------------------------------------
# end of self-consistent calculation
#------------------------------------------------------------------------------------------



#------------------------------------------------------------------------------------------
# start of hubbard U calculation
#------------------------------------------------------------------------------------------
cat >  $NAME.hp << EOF
&inputhp
   prefix = '$PRE',
   outdir = './',
   nq1 = 2, nq2 = 2, nq3 = 1,
   conv_thr_chi = 1.0d-8,
   disable_type_analysis=.true.,
   iverbosity = 2
 /

EOF
$ECHO "  running hubbard U calculation ..\c"
$HP_COMMAND  < $NAME.hp > hp.out
check_failure $?
$ECHO " done"
#------------------------------------------------------------------------------------------
# end of hubbard U calculation
#------------------------------------------------------------------------------------------