opt-ecut

#!/bin/bash
# make dirs
for ecutwfc in `LANG=en_US seq $2 $4 $3`
 do
 mkdir -p $(pwd)/$1/$ecutwfc
 A=${!ecutwfc} * 4
#input
cat > $1/$ecutwfc/$ecutwfc.$1.scf.in << EOF
&CONTROL
                 calculation = 'scf' ,
                      outdir = '$(pwd)/$1/$ecutwfc' ,
                      wfcdir = '$(pwd)/$1/$ecutwfc' ,
                  pseudo_dir = './ps' ,
                      prefix = 'NaCsSb' ,
               etot_conv_thr = 1.0d-6 ,
               forc_conv_thr = 1.0d-5 ,
		disk_io      = 'none'
                     tstress = .true. ,
                     tprnfor = .true. ,
/
&SYSTEM
                       ibrav = 2,
                   celldm(1) = 12,
                         nat = 3,
                        ntyp = 3,
                     ecutwfc = $ecutwfc ,
                     ecutrho = $A ,
			occupations = 'smearing'
			degauss = 0.02
			smearing = 'methfessel-paxton'
                     starting_magnetization(1) = 0.9 ,
                     starting_magnetization(2) = 0.5 ,
                     starting_magnetization(3) = 0.5 ,
/
&ELECTRONS
            electron_maxstep = 400,
            conv_thr = 10d-10 ,
            mixing_beta = 0.4D0 ,
/

&CELL
               cell_dynamics = 'bfgs' ,
/

ATOMIC_SPECIES
    Sb  121.7600 Sb.pbe-n-kjpaw_psl.1.0.0.UPF
    Na 22.989769 Na.pbe-spnl-kjpaw_psl.1.0.0.UPF
    Cs 132.90545 Cs.pbe-spnl-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS (crystal)
Sb	0	0	0
Na	0.25	0.25	0.25
Cs	0.75	0.75	0.75
K_POINTS automatic 
10	10	10   1 1 1 


EOF
#run 
mpirun.openmpi -np 8 /home/kanjouri/qe-6.3/bin/pw.x < $1/$ecutwfc/$ecutwfc.$1.scf.in |tee $1/$ecutwfc/$ecutwfc.$1.scf.out
 $ECHO "End of $ecutwfc "
done