Examples of applications using Qbox
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fgygi
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Post
by fgygi » Fri Oct 04, 2019 9:09 pm
64-molecule heavy water (D
2O), PBE exchange-correlation, ground state calculation and Born-Oppenheimer molecular dynamics simulation.
Pseudopotentials
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- D_HSCV_PBE-1.0.xml
- deuterium norm-conserving pseudopotential
- (57.85 KiB) Downloaded 767 times
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- O_HSCV_PBE-1.0.xml
- oxygen norm-conserving pseudopotential
- (100.23 KiB) Downloaded 734 times
Input files
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- gs.i
- Qbox input file
- (118 Bytes) Downloaded 715 times
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
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- h2o64.i
- Unit cell definition and atomic positions
- (17.63 KiB) Downloaded 741 times
Molecular dynamics simulation
Born-Oppenheimer molecular dynamics simulation. Bussi-Donadio-Parrinello thermostat, 400K. Time step 10 a.u.
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- md.i
- Qbox input file for MD simulation
- (170 Bytes) Downloaded 738 times
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
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- md.r
- Qbox output file for MD simulation
- (460.64 KiB) Downloaded 734 times