#!/bin/sh
##########################################

#############################################################
# self-consistent calculation
#############################################################

lamboot
OMP_NUM_THREADS=1
export  OMP_NUM_THREADS

rm -f in_out/si.scf.in
cat > in_out/si.scf.in << EOF
&control
    calculation = 'scf'
    restart_mode='from_scratch',
    prefix='silicon',
    tstress = .true.
    tprnfor = .true.
    pseudo_dir = './',
    outdir='./'
 /
 &system    
    ibrav=  2, celldm(1) =10.21, nat=  2, ntyp= 1,
    ecutwfc =18, 
 /
 &electrons
    diagonalization='cg'
    mixing_mode = 'plain'
    mixing_beta = 0.7 
    conv_thr =  1.0d-8
 /
ATOMIC_SPECIES
 Si  28.086  Si.vbc.UPF
ATOMIC_POSITIONS
 Si 0.00 0.00 0.00 
 Si 0.25 0.25 0.25 
K_POINTS automatic
  12 12 12 0 0 0
EOF

rm -f in_out/si.scf.out
mpirun -np 2 ./pw.x < in_out/si.scf.in > in_out/si.scf.out

echo "self-consistent calculation done"

#############################################################
# band structure calculation
#############################################################

rm -f in_out/si.band.in
cat > in_out/si.band.in << EOF
 &control
    calculation='nscf'
    pseudo_dir = './',
    outdir='./',
    prefix='silicon'
 /
 &system
    ibrav=  2, celldm(1) =10.21, nat=  2, ntyp= 1,
    ecutwfc =18, nbnd = 8,
 /
 &electrons
    diagonalization='david'
 /
ATOMIC_SPECIES
 Si  28.086  Si.vbc.UPF
ATOMIC_POSITIONS
 Si 0.00 0.00 0.00
 Si 0.25 0.25 0.25
K_POINTS
2
0.0 0.0 0.1 1.0
0.0 0.0 0.2 1.0 
EOF

rm -f in_out/si.band.out
mpirun -np 2 ./pw.x < in_out/si.band.in > in_out/si.band.out

echo "band structure calculation done"