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 <sarahalpi...@gmail.com>: > 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 < > lmartinsa...@gmail.com> 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 <sarahalpi...@gmail.com>: >> >>> 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 >>> Pw_forum@pwscf.org >>> http://pwscf.org/mailman/listinfo/pw_forum >>> >> >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum@pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Alan J. R. Ambrozio Visitant PhD student Room E19-722 Massachusetts Institute of Technology 857 316-8562
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