#########################################################################################
#
#  Andrew Logsdail, FHI 2020 : Test run input file control.in
#
#########################################################################################
#
#  Physical model
#
  xc                 pbe 
  spin               none
  relativistic       none
  compute_forces .true.
  final_forces_cleaned .false.
  qmmm
#
#  SCF convergence
# 
  occupation_type    gaussian 0.01
  mixer              pulay
    n_max_pulay        10
    charge_mix_param   0.5   
  sc_accuracy_rho    1E-5
  sc_accuracy_eev    1E-3
  sc_accuracy_etot   1E-6
  sc_accuracy_forces 1E-4
  sc_iter_limit      100
#
#  Restart
#
  elsi_restart read_and_write 10
#
#  Relaxation
#
#  relax_geometry   bfgs 1.e-3
#
#  Output options
#
#  output mulliken
#  output Hirshfeld
#  output dipole

