H2O64 molecular dynamics
Posted: Fri Oct 04, 2019 9:09 pm
64-molecule heavy water (D2O), PBE exchange-correlation, ground state calculation and Born-Oppenheimer molecular dynamics simulation.
Pseudopotentials
Born-Oppenheimer molecular dynamics simulation. Bussi-Donadio-Parrinello thermostat, 400K. Time step 10 a.u.
Pseudopotentials
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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
Born-Oppenheimer molecular dynamics simulation. Bussi-Donadio-Parrinello thermostat, 400K. Time step 10 a.u.
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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