Great, thanks very much Layla and Alan! On Wed, Feb 24, 2016 at 1:43 PM, Alan J. R. Ambrozio <[email protected]> wrote:
> Hi Sarah, > > You can do it using Lammps or Quantum Wise. Quantum Wise has this example > using cristobalite. The tutorial is here > http://quantumwise.com/publications/tutorials/item/845-generating-amorphous-structures > > > You can try the trial license. ;) > > cheers > Alan > > 2016-02-24 18:09 GMT-03:00 Sarah Alpine <[email protected]>: > >> Thanks for your response, Layla. I don't know about this process; can you >> please direct me to an example or some literature that would describe it in >> detail? Is there QE code anywhere that I can reference? >> Thanks! >> >> On Wed, Feb 24, 2016 at 12:23 PM, Layla Martin-Samos < >> [email protected]> wrote: >> >>> Dear Sarah, you can also use a cristobalite supercell and make molecular >>> dynamics at high temperature to obtain a liquid and then quench it. >>> >>> cheers >>> >>> Layla >>> >>> 2016-02-24 20:46 GMT+01:00 Sarah Alpine <[email protected]>: >>> >>>> Dear All, >>>> I am trying to simulate amorphous SiO2. If I am correct, it >>>> structures as tetrahedral arrangements wherein all the tetrahedra are >>>> connected, but have random orientations. So, what I am envisioning to do is >>>> create a supercell of about 20 tetrahedra, and orient these 20 based on a >>>> Monte Carlo method. Is this the correct way to simulate the amorphous SiO2? >>>> And if it is, are there any suggestions for how to use a Monte Carlo method >>>> to find the atomic positions? >>>> I'd appreciate any feed back. >>>> Thanks, >>>> Sarah >>>> >>>> _______________________________________________ >>>> Pw_forum mailing list >>>> [email protected] >>>> http://pwscf.org/mailman/listinfo/pw_forum >>>> >>> >>> >>> _______________________________________________ >>> Pw_forum mailing list >>> [email protected] >>> http://pwscf.org/mailman/listinfo/pw_forum >>> >> >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > Alan J. R. Ambrozio > Visitant PhD student > Room E19-722 > Massachusetts Institute of Technology > 857 316-8562 > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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