Examples of applications using Qbox
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fgygi
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Post
by fgygi »
64-molecule heavy water (D
2O), PBE exchange-correlation, ground state calculation and Born-Oppenheimer molecular dynamics simulation.
Pseudopotentials
Ground state calculation
- gs.i
- (86 Bytes) Downloaded 264 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 271 times
Molecular dynamics simulation
Born-Oppenheimer molecular dynamics simulation. Bussi-Donadio-Parrinello thermostat, 400K. Time step 10 a.u.
- md.i
- (140 Bytes) Downloaded 261 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 266 times