#!/bin/csh
#
# THIS IS A MODIFICATION OF CHAD JUNKERMEIER'S QUANTUM ESPRESSO SCRIPT FOR DOING LATTICE
# OPTIMIZATIONS. 
#
#PBS -l walltime=24:00:00
#  select=<number nodes>,ncpus=<cores/node>,mpiprocs=<MPI procs/node>
#  Total cores requested = <number of nodes> X <MPI procs/node>
#PBS -l select=3:ncpus=8:mpiprocs=8
#PBS -l place=scatter:excl
#PBS -N Si3N4
#PBS -V
#
set JOBID=`echo $PBS_JOBID | cut -f1 -d.`
set NSLOTS=`wc -l $PBS_NODEFILE | cut -f1 -d " "`
set INPUT=Bulk_Si3N4
setenv TMPZ /lustre/cmf/scratch/b/bermudez/$JOBID 
set SYSNAME=$INPUT

cd $PBS_O_WORKDIR
if (! -e $TMPZ) mkdir -p $TMPZ
cp $INPUT $TMPZ || echo "PROBLEM COPYING $INPUT INPUT FILE\!\!\!\!"

module load intel/11.1
module load mk1/11.1.072
module load fftw/3.1.2
module load espresso/4.3

setenv SCM_TMPDIR /lustre/cmf/scratch/b/bermudez/$JOBID
setenv SCM_USETMPDIR yes
setenv P4_RSHCOMMAND ssh

set MPI_DSM_DISTRIBUTE
set MPI_USE_IB
set MPI_MEMMAP_OFF 

# aklog -cell nrl.navy.mil
# setenv XX /afs/nrl/users/b/bermudez/Si3N4/sin_$JOBID
# mkdir $XX

#### START CALCULATION  #####

cd $TMPZ
echo "Starting PWscf ($0) at >`date`< on >`hostname`< under userid >`whoami`< in directory >`pwd`<" 

foreach alat (14.400 14.405 14.410 14.415 14.420 14.425 14.430 14.435 14.440 14.445 14.450 14.455 14.460 14.465 14.470 14.475 14.480 14.485 14.490 14.495 14.500 14.505 14.510 14.515 14.520 14.525 14.530 14.535 14.540 14.545 14.550 14.555 14.560 14.565 14.570 14.575 14.580 14.585 14.590 14.595 14.600 14.605 14.610 14.615 14.620 14.625 14.630 14.635 14.640)

cat > $SYSNAME.$alat.in << EOF

&CONTROL
calculation='relax',
title='beta-Si3N4 bulk unit cell optimization',
pseudo_dir='/lustre/cmf/scratch/b/bermudez/QE_PP/',
etot_conv_thr=1.0D-6,
forc_conv_thr=1.0D-4,
verbosity='default'
/
&SYSTEM
ibrav=4,
celldm(1)=$alat, celldm(3)=0.3818,
nat=14,
ntyp=2,
ecutwfc=40.0,
ecutrho=400.0,
occupations='fixed'
/
&ELECTRONS
electron_maxstep=100,
conv_thr=1.0D-9,
mixing_mode='plain'
/
&IONS
 ion_dynamics='bfgs'
/
ATOMIC_SPECIES
Si  28.0855  Si_pbe-n-van_UPF
N   14.0067  N_pbe-van_ak_UPF
ATOMIC_POSITIONS crystal
Si  0.1741  0.7677  0.25 1 1 0
Si -0.7677 -0.5936  0.25 1 1 0
Si  0.5936 -0.1741  0.25 1 1 0
Si -0.1741 -0.7677  0.75 1 1 0
Si  0.7677  0.5936  0.75 1 1 0
Si -0.5936  0.1741  0.75 1 1 0
N   0.3302  0.0298  0.25 1 1 0
N  -0.0298  0.3004  0.25 1 1 0
N  -0.3004 -0.3302  0.25 1 1 0
N  -0.3302 -0.0298  0.75 1 1 0
N   0.0298 -0.3004  0.75 1 1 0
N   0.3004  0.3302  0.75 1 1 0
N   0.33333  0.66667  0.25 0 0 0
N   0.66667  0.33333  0.75 0 0 0
K_POINTS automatic
6 6 6 0 0 0
EOF
 
mpiexec /lustre/cmf/scratch/p/petccm/x86_64/espresso-4.3/bin/pw.x -n $NSLOTS < $SYSNAME.$alat.in > $INPUT.$alat.out 

echo "alat = $alat" >> $SYSNAME.txt
grep "Final energy" $INPUT.$alat.out >> $SYSNAME.txt
# cp $SYSNAME.$alat.in $XX
# cp $INPUT.$alat.out $XX

end

cp $SYSNAME.txt $XX

#date
echo "Ending PWscf ($0) at >`date`< on >`hostname`< under userid >`whoami`< in directory >`pwd`<"
exit 0