note for substrate simulation down layer of atoms should be fixed at bulk values, while other allowed to relax
2016-03-15 10:13 GMT+04:00 pooja pu <pupooj...@gmail.com>: > thanks sir, > > thanks a ton..............for your help...... > > with regards > > pooja > > > > On Tue, Mar 15, 2016 at 1:00 AM, Максим Арсентьев <ars21031...@gmail.com> > wrote: > >> *vacuum layer >> >> 2016-03-14 22:30 GMT+03:00 Максим Арсентьев <ars21031...@gmail.com>: >> >>> so InSe is substrate? take this CIF >>> https://materialsproject.org/materials/mp-22691/ and add layer upwards >>> >>> 2016-03-14 14:59 GMT+03:00 Максим Арсентьев <ars21031...@gmail.com>: >>> >>>> take cif files from internet, e g from https://materialsproject.org/ >>>> look papers which face of InSe is most stable >>>> construct from them layers >>>> >>>> 2016-03-14 15:47 GMT+04:00 pooja pu <pupooj...@gmail.com>: >>>> >>>>> how do we simulate substrates...... like we have Au (1 1 1) surface >>>>> and InSe surface as a substrate..... >>>>> >>>>> how we have to simulate layered Au surface >>>>> >>>>> >>>>> pooja >>>>> >>>>> >>>>> >>>> >>>> >>>> -- >>>> Best wishes, >>>> Maxim Arsent'ev, Ph.D. (Chemistry) >>>> Laboratory of research of nanostructures >>>> Institute of Silicate Chemistry of RAS >>>> >>> >>> >>> >>> -- >>> Best wishes, >>> Maxim Arsent'ev, Ph.D. (Chemistry) >>> Laboratory of research of nanostructures >>> Institute of Silicate Chemistry of RAS >>> >> >> >> >> -- >> Best wishes, >> Maxim Arsent'ev, Ph.D. (Chemistry) >> Laboratory of research of nanostructures >> Institute of Silicate Chemistry of RAS >> > > -- Best wishes, Maxim Arsent'ev, Ph.D. (Chemistry) Laboratory of research of nanostructures Institute of Silicate Chemistry of RAS
