&control
 calculation   = 'relax',
 restart_mode  = 'from_scratch',
 pseudo_dir    = '/scratch/scitas/nvarini/espresso_trunk_svn/pseudo',
 prefix        = 'single_+0.10_nob',
 outdir        = '/scratch/scitas/nvarini/espresso_trunk_svn/tempdir/',
 nstep         = 300,
 monopole      = .true.,
 tefield       = .true.,
 dipfield      = .true.,
/
&system
 ibrav       = 4,
 celldm(1)   = 5.9716,
 celldm(3)   = 12,
 nat         = 3,
 ntyp        = 2,
 ecutwfc     = 50,
 ecutrho     = 410,
 occupations = 'smearing',
 degauss     = 0.002,
 smearing    = 'mv',
 tot_charge  = +0.10,
 relaxz      = .true.,
 edir        = 3,
 zmon        = 0.011,
 emaxpos     = 0.000001,
 eopreg      = 0.01,
/
&electrons
 conv_thr = 1.0d-9,
/
&IONS
 ion_dynamics='bfgs',
/
ATOMIC_SPECIES
 Mo  95.94    Mo.pz-spn-rrkjus_psl.0.2.UPF
 S   32.066   S.pz-n-rrkjus_psl.0.1.UPF
ATOMIC_POSITIONS (alat)
S        0.500000000   0.288675130   2.500000000    0   0   0
Mo       0.000000000   0.577350270   2.987083433
S        0.000000000  -0.577350270   3.474835516
K_POINTS automatic
16 16 1 0 0 0
