H2O64 molecular dynamics

[fgygi]

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

• O_ONCV_PBE-1.2.xml

  (63 KiB) Downloaded 210 times

• D_ONCV_PBE-1.2.xml

  (38.78 KiB) Downloaded 204 times

Ground state calculation

• gs.i

  (86 Bytes) Downloaded 208 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 210 times

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

• md.i

  (140 Bytes) Downloaded 205 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 212 times