Thanks, Jess! On Thu, Feb 25, 2016 at 12:52 AM, Jess Wellendorff < [email protected]> wrote:
> Link to a more recent version of the QuantumWise tutorial: > <http://docs.quantumwise.com/tutorials/amorphous_structures.html> > http://docs.quantumwise.com/tutorials/amorphous_structures.html > > -- > Jess Wellendorff > Scientific Specialist > QuantumWise A/S > Fruebjergvej 3 > Postbox 4 > DK-2100 Copenhagen > Denmark > > web: www.quantumwise.com > email: [email protected] > -- > > > On 02/25/2016 04:34 AM, Sarah Alpine wrote: > > 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]> >> [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]> >>>> [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 >> > > > > _______________________________________________ > Pw_forum mailing > [email protected]http://pwscf.org/mailman/listinfo/pw_forum > > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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