<?xml version="1.0"?>
<!DOCTYPE params SYSTEM "$QUIP_DTD_DIR/crack.dtd">

<params>

<crack_params>
  <crack structure="diamond" element="Si" lattice_guess="5.44" name="(111)[11b0]" width="200.0"
    height="100.0" num_layers="1" G="3.0" loading="interp_kfield_uniform" seed_length="50.0"
    load_interp_length="20.0" strain_zone_width="50.0" vacuum_size="100.0"
    relax_loading_field="F"/>

  <simulation task="md" seed="0" classical="F" />

  <md time_step="1.0" sim_temp="300.0" avg_time="50.0"
     thermalise_tau="50.0" thermalise_wait_time="400.0" tau="500.0"
     wait_time="500.0" interval_time="100.0"
     extrapolate_steps="10" crust="2.0" />

  <minim method="cg" tol="1e-3" eps_guess="0.01" max_steps="1000"
     linminroutine="FAST_LINMIN" minimise_mm="F" />

  <io verbosity="NORMAL" print_interval="10.0" checkpoint_interval="100.0" mpi_print_all="F"/>

  <selection max_qm_atoms="200" ellipse="8.0 5.0 10.0"
    ellipse_bias="0.5" ellipse_buffer="1.3" cutoff_plane="10.0" />

  <classical args="IP SW label=PRB_31_plus_H" />

  <qm args="FilePot command=./castep_driver.py" small_clusters="F" terminate="T"
    buffer_hops="3" vacuum_size="3.0" even_hydrogens="T"
    randomise_buffer="T" force_periodic="F" />
 
  <fit hops="3" method="adj_pot_svd" />
</crack_params>

<SW_params n_types="2" label="PRB_31_plus_H">
  <comment> Stillinger and Weber, Phys. Rev. B  31 p 5262 (1984), extended for other elements </comment>
  <per_type_data type="1" atomic_num="1" />
  <per_type_data type="2" atomic_num="14" />
  <per_pair_data atnum_i="1" atnum_j="1" AA="0.0" BB="0.0"
      p="0" q="0" a="5.0" sigma="1.0" eps="0.0" />
  <per_pair_data atnum_i="1" atnum_j="14" AA="8.581214" BB="0.0327827"
      p="4" q="0" a="1.25" sigma="2.537884" eps="2.1672" />
  <per_pair_data atnum_i="14" atnum_j="14" AA="7.049556277" BB="0.6022245584"
      p="4" q="0" a="1.80" sigma="2.0951" eps="2.1675" />

  <!-- triplet terms: atnum_c is the center atom, neighbours j and k -->
  <per_triplet_data atnum_c="1"  atnum_j="1"  atnum_k="1"
      lambda="21.0" gamma="1.20" eps="2.1675" />
  <per_triplet_data atnum_c="1"  atnum_j="1"  atnum_k="14"
      lambda="21.0" gamma="1.20" eps="2.1675" />
  <per_triplet_data atnum_c="1"  atnum_j="14" atnum_k="14"
      lambda="21.0" gamma="1.20" eps="2.1675" />

  <per_triplet_data atnum_c="14" atnum_j="1"  atnum_k="1"
      lambda="21.0" gamma="1.20" eps="2.1675" />
  <per_triplet_data atnum_c="14" atnum_j="1"  atnum_k="14"
      lambda="21.0" gamma="1.20" eps="2.1675" />
  <per_triplet_data atnum_c="14" atnum_j="14" atnum_k="14"
      lambda="21.0" gamma="1.20" eps="2.1675" />
</SW_params>

</params>
