settings_minimal.in

@SETTINGS

&INPUT
   slab_filename                 = 'slab.pwo'
   molecule_filename             = 'mol.pwo'
   jobscript                     = 'jobscript' sbatch
/


&STRUCTURE

   molecule_axis                 = atoms 3 14

   selected_atom_index           = 0

   x_rot_angles                  = 0 90 180
   y_rot_angles                  = 0 90 
   z_rot_angles                  = 0 90 
/

@/SETTINGS




@ESPRESSO

&CONTROL
   calculation      = 'relax'
   restart_mode     = 'from_scratch'
   nstep            = 400
   max_seconds      = 86000
   pseudo_dir       = '/home/pseudo'
/
&SYSTEM
   ecutwfc          = 40
   ecutrho          = 320
   occupations      = 'smearing'
   degauss          = 0.02
   smearing         = 'gaussian'
/


&ELECTRONS
   electron_maxstep = 200
   conv_thr         = 1e-06
   mixing_mode      = 'local-TF'
   mixing_beta      = 0.2
   diagonalization  = 'david'
/
&IONS
   ion_dynamics     = 'bfgs'
/
&CELL
/

ATOMIC_SPECIES
Fe 55.845 Fe.pbe-nd-rrkjus.UPF
C  12.011 C.pbe-n-rrkjus_psl.1.0.0.UPF
H  1.008 H.pbe-rrkjus_psl.1.0.0.UPF


K_POINTS gamma



@/ESPRESSO