H2O64 molecular dynamics

Examples of applications using Qbox
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fgygi
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Joined: Tue Jun 17, 2008 7:03 pm

H2O64 molecular dynamics

Post by fgygi » 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
  • D_HSCV_PBE-1.0.xml
    deuterium norm-conserving pseudopotential
    (57.85 KiB) Downloaded 12 times
  • O_HSCV_PBE-1.0.xml
    oxygen norm-conserving pseudopotential
    (100.23 KiB) Downloaded 12 times
Input files
  • gs.i
    Qbox input file
    (118 Bytes) Downloaded 12 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
    
  • h2o64.i
    Unit cell definition and atomic positions
    (17.63 KiB) Downloaded 12 times
Molecular dynamics simulation
Born-Oppenheimer molecular dynamics simulation. Bussi-Donadio-Parrinello thermostat, 400K. Time step 10 a.u.
  • md.i
    Qbox input file for MD simulation
    (170 Bytes) Downloaded 14 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
    
  • md.r
    Qbox output file for MD simulation
    (460.64 KiB) Downloaded 12 times

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