#!/bin/bash
#PBS -S/bin/sh
#PBS -N sto1_999
#PBS -l nodes=1:ppn=8
#PBS -l walltime=148:00:00
#PBS -V
#PBS -l pvmem=1500mb


cd $PBS_O_WORKDIR
NPROCS=`wc -l < $PBS_NODEFILE`

echo The master node of this job is `hostname`
echo The working directory is `echo $PBS_O_WORKDIR`
echo The node file is $PBS_NODEFILE
echo This job runs on the following nodes:
echo `cat $PBS_NODEFILE`
echo This job has allocated $NPROCS nodes

# PW environment variables --------------------------------------------
PREFIX=$HOME/soft/espresso-4.3
BIN_DIR=$PREFIX/bin
PSEUDO_DIR=$PREFIX/pseudo

module load openmpi-1.4.3/pgi-8.0-6.qlogic


PARA_PREFIX="mpirun -n $NPROCS -machinefile $PBS_NODEFILE"
PARA_POSTFIX="-npool 2"
PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX"
PWCOND_COMMAND="$PARA_PREFIX $BIN_DIR/pwcond.x $PARA_POSTFIX"

echo  executables directory: $BIN_DIR
echo  pseudo directory:      $PSEUDO_DIR
echo  temporary directory:   $TMP_DIR
echo  running pw.x as:     $PW_COMMAND
echo  running pwcond.x as: $PWCOND_COMMAND
if test ! -d $TMP_DIR ; then
        mkdir $TMP_DIR
fi

PBS_SCRATCH=$TMP_DIR

cat > case_scf.pw.in << EOF
&CONTROL
                 title = 'sto1st' ,
           calculation = 'scf' ,
          restart_mode = 'from_scratch' ,
            wf_collect = .false. ,
               outdir = '$PBS_O_WORKDIR'
            pseudo_dir = '$PSEUDO_DIR'
 /
 &SYSTEM
                       ibrav = 6,
                           A = 5.5225 ,
                           B = 5.5225 ,
                           C = 16.905 ,
                       cosAB = 0 ,
                       cosAC = 0 ,
                       cosBC = 0 ,
                         nat = 10,
                        ntyp = 6,
                     ecutwfc = 50 ,
                     ecutrho = 100 ,
                 occupations = 'smearing' ,
                     degauss = 0.01 ,
                    smearing = 'gaussian' ,
                     nspin   = 2 ,
  starting_magnetization(1)  = 0 ,
  starting_magnetization(2)  = 0 ,
  starting_magnetization(3)  = 0 ,
  starting_magnetization(4)  = 0.5 ,
  starting_magnetization(5)  = 0.5 ,
  starting_magnetization(6)  = 0.0
 /
 &ELECTRONS
                    conv_thr = 1.d-6 ,
                 mixing_mode = 'local-TF' ,
                 mixing_beta = 0.1 ,
             diagonalization = 'david' ,
 /
 &IONS
           pot_extrapolation = 'second_order' ,
           wfc_extrapolation = 'second_order' ,
 /
ATOMIC_SPECIES
   Al   26.98154  Al.pbe-n-van.UPF
   La  138.90547  La.pbe-nsp-van.UPF
    O   15.99940  O.pbe-van_ak.UPF
   Ti1  47.8800   Ti.pbe-sp-van_ak.UPF
   Ti2  47.8800   Ti.pbe-sp-van_ak.UPF
   Sr   87.6200   Sr.pbe-nsp-van.UPF
ATOMIC_POSITIONS crystal
   Sr      0.500000000    0.000000000    0.000000000
   Sr      0.000000000    0.500000000    0.000000000
   O       0.000000000    0.000000000    0.000000000
   O       0.500000000    0.500000000    0.000000000
   Ti1     0.000000000    0.000000000    0.115498400
   Ti2     0.500000000    0.500000000    0.115498400
   O       0.250000000    0.250000000    0.115498400
   O       0.250000000    0.750000000    0.115498400
   O       0.750000000    0.250000000    0.115498400
   O       0.750000000    0.750000000    0.115498400

K_POINTS automatic
  9 9 9   1 1 1
EOF
echo Running PW.x for the scf calculation ...
$PW_COMMAND < case_scf.pw.in > case_scf.pw.out