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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

O_ONCV_PBE-1.2.xml

(63 KiB) Downloaded 210 times
D_ONCV_PBE-1.2.xml

(38.78 KiB) Downloaded 203 times

Ground state calculation

gs.i

(86 Bytes) Downloaded 207 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 211 times

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H2O64 molecular dynamics

H2O64 molecular dynamics