#!/bin/csh -f

setenv pwx /home/javad/espresso-3.2/bin/pw.x

set outdirectory=/batch/home/mfh/hashemi/

set kpointxy=12
set kpointz=8
set ecut=30

foreach clat (1.390)
set zposition2=`echo "$clat/4" | bc -l`
set zposition3=`echo "2*$clat/4" | bc -l`
set zposition4=`echo "3*$clat/4" | bc -l`
set filename=1g-1c-${clat}-kp${kpointxy}x${kpointz}-ecut${ecut}
rm -f ${filename}.inscf

cat << tah1 > ${filename}.inscf ##### making the input file
 &control
    calculation='relax'
    restart_mode='from_scratch',
    prefix='${filename}',
    pseudo_dir = '/home/javad/pseudopotentials/',
    tstress=.TRUE.,
    tprnfor=.TRUE.,
    outdir='$outdirectory',
 /
 &system
    ibrav=6, celldm(1)=7.67210858, celldm(3)=$clat, nat=4, ntyp=3,
    ecutwfc = $ecut, ecutrho = 288.0,
    nspin=2, starting_magnetization(3)=0.7,
    starting_magnetization(2)=0.4, starting_magnetization(4)=0.4,
    occupations='smearing', smearing='methfessel-paxton', degauss=0.02
 /
 &electrons
    conv_thr = 1.0e-6
    mixing_beta = 0.7 
 /
 &ions
  ion_dynamics = "bfgs",
  bfgs_ndim         = 3,
  pot_extrapolation = "second_order",
  wfc_extrapolation = "second_order",
 /
ATOMIC_SPECIES
 Ga 69.723 Ga.pbe-nsp-van.UPF
 As 74.922 As.pbe-n-van.UPF
 Cr 51.996 Cr.pbe-sp-van.UPF
ATOMIC_POSITIONS
Ga  0.000  0.000  0.00000000
As  0.000  0.500  $zposition2
Cr  0.500  0.500  $zposition3
As  0.500  0.000  $zposition4
K_POINTS automatic
 $kpointxy  $kpointxy  $kpointz  1  1  1
tah1
########### end of input file  #################

/afs/ipp/i386_sles9/bin/mpirun -np 2 $pwx < ${filename}.inscf > ${filename}.outscf

end  # clat loop