cat > scf.in << EOF
X
X
 &control
    calculation='scf'
    restart_mode='from_scratch',
    tstress = .true.
    tprnfor = .true.
    prefix='X',
    pseudo_dir ='$HOME/qe-6.3/pseudo/',
    outdir='$HOME/murx/ScOs3Ge2/',
 /
 &system
    ibrav= 4,
    celldm(1) = 10.72608976,
    celldm(3) = 1.254400000,
    nat= 12, ntyp= 3,
    ecutwfc =80.0,
    ecutrho = 640,
    occupations='smearing',
    smearing='methfessel-paxton',
    degauss=0.02,
 /
 &electrons
    conv_thr =  1.0d-10,
    mixing_beta = 0.7,
 /
&ions
upscale=200
/
ATOMIC_SPECIES
Sc    44.9559   Sc.pbe-mt_fhi.UPF
Os    190.23    Os.pbe-mt_fhi.UPF
Ge    72.64     Ge.pbe-mt_fhi.UPF
ATOMIC_POSITIONS (crystal)
Sc    0.00000000   0.00000000   0.00000000
Sc    0.00000000   0.00000000   0.50000000
Os    0.01000000   0.49000000   0.25000000
Os   -0.49000000  -0.48000000   0.25000000
Os    0.48000000  -0.01000000   0.25000000
Os   -0.01000000  -0.49000000   0.75000000
Os    0.49000000   0.48000000   0.75000000
Os   -0.48000000   0.01000000   0.75000000
Ge    0.33333333   0.66666667   0.00000000
Ge    0.66666667   0.33333333   0.50000000
Ge    0.66666667   0.33333333   0.00000000
Ge    0.33333333   0.66666667   0.50000000
K_POINTS {automatic}
8 8 8   0 0 0
EOF

mpirun -np $CPUNUMBER -machinefile ./nodes $HOME/qe-6.3/bin/pw.x $PARA_POSTFIX < scf.in >  RELAX.out  2>&1

done