H2O64 molecular dynamics

[fgygi]

64-molecule heavy water (D₂O), PBE exchange-correlation, ground state calculation and Born-Oppenheimer molecular dynamics simulation.
Pseudopotentials

• D_HSCV_PBE-1.0.xml

  deuterium norm-conserving pseudopotential

  (57.85 KiB) Downloaded 1099 times

• O_HSCV_PBE-1.0.xml

  oxygen norm-conserving pseudopotential

  (100.23 KiB) Downloaded 1062 times

Input files

• gs.i

  Qbox input file

  (118 Bytes) Downloaded 1027 times

  Code: Select all

  set nrowmax 72
  h2o64.i
  set ecut 85
  set xc PBE
  set wf_dyn PSDA
  set ecutprec 4
  set scf_tol 1.e-8
  run 0 200
  save gs.xml
  

• h2o64.i

  Unit cell definition and atomic positions

  (17.63 KiB) Downloaded 1058 times

Molecular dynamics simulation
Born-Oppenheimer molecular dynamics simulation. Bussi-Donadio-Parrinello thermostat, 400K. Time step 10 a.u.

• md.i

  Qbox input file for MD simulation

  (170 Bytes) Downloaded 1045 times

  Code: Select all

  set nrowmax 72
  load gs.xml
  set xc PBE
  set wf_dyn PSDA
  set ecutprec 4
  set atoms_dyn MD
  set dt 10
  set thermostat BDP
  set th_temp 400
  set th_time 10000
  run 10 5
  save md.xml
  

• md.r

  Qbox output file for MD simulation

  (460.64 KiB) Downloaded 1049 times