&CONTROL
     restart_mode='from_scratch', 
     calculation='scf',
     pseudo_dir='/home/chep-02/Applications/espresso-4.2.1/pseudo',
     prefix = 'MgH2',
     tstress =.t.,
     tprnfor =.t.,
     etot_conv_thr =1.d-5,
     forc_conv_thr =1.d-4,
     nstep = 1000,

/
&SYSTEM
     ibrav=6,
     celldm(1)= 4.5390,
     celldm(3)= 1.709,  nat=  6, ntyp= 2,
     ecutwfc = 30,
     occupations='smearing',
     smearing='marzari-vanderbilt',
     degauss=0.05,
/
&ELECTRONS
      mixing_mode = 'plain'
      mixing_beta = 0.7,
      conv_thr = 1.0d-7,
 
/
ATOMIC_SPECIES
 Mg 24.305 Mg.pw91-np-van.UPF
  H 1.0008 H.pw91-van_ak.UPF


ATOMIC_POSITIONS {crystal}
Mg       0.000000000   0.000000000   0.000000000
Mg       0.500000000   0.500000000   0.500000000
H        0.305413244   0.305413244   0.000000000
H        0.805413244   0.194586756   0.500000000
H       -0.305413244  -0.305413244   0.000000000
H       -0.805413244  -0.194586756   0.500000000

K_POINTS automatic

  4 4 4 0 0 0