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H2O64 molecular dynamics

Posted: Fri Oct 04, 2019 9:09 pm
by fgygi
64-molecule heavy water (D2O), PBE exchange-correlation, ground state calculation and Born-Oppenheimer molecular dynamics simulation.
Pseudopotentials Ground state calculation
  • gs.i
    (86 Bytes) Downloaded 104 times

Code: Select all

h2o64.i
set ecut 65
set xc PBE
set wf_dyn JD
set scf_tol 1.e-8
run 0 50 5
save gs.xml
  • gs.r
    (92.82 KiB) Downloaded 102 times
Molecular dynamics simulation
Born-Oppenheimer molecular dynamics simulation. Bussi-Donadio-Parrinello thermostat, 400K. Time step 10 a.u.
  • md.i
    (140 Bytes) Downloaded 102 times

Code: Select all

load gs.xml
set xc PBE
set wf_dyn JD
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
    (465.7 KiB) Downloaded 108 times