Re: [SIESTA-L] substrates

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 : > thanks sir, > > thanks a ton..for your help.. > > with regards > > pooja > > > > On Tue, Mar 15, 2016 at

Re: [SIESTA-L] substrates

thanks sir, thanks a ton..for your help.. with regards pooja On Tue, Mar 15, 2016 at 1:00 AM, Максим Арсентьев wrote: > *vacuum layer > > 2016-03-14 22:30 GMT+03:00 Максим Арсентьев : > >> so InSe is substrate? take this CIF >>

Re: [SIESTA-L] substrates

*vacuum layer 2016-03-14 22:30 GMT+03:00 Максим Арсентьев : > 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 : > >> take cif files from

Re: [SIESTA-L] substrates

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 : > take cif files from internet, e g from https://materialsproject.org/ > look papers which face of InSe is most stable >

Re: [SIESTA-L] substrates

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 : > how do we simulate substrates.. like we have Au (1 1 1) surface and > InSe surface as a

Re: [SIESTA-L] substrates

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

Re: [SIESTA-L] substrates

this stress should be the same in monolayer and substrate with opposite sign 2016-03-14 14:23 GMT+04:00 Максим Арсентьев : > yes, mismatch strain due to mismatch of cell parameters of monolayer and > substrate. So shrink and expand both of them separately to find needed >

Re: [SIESTA-L] substrates

yes, mismatch strain due to mismatch of cell parameters of monolayer and substrate. So shrink and expand both of them separately to find needed stress 2016-03-14 13:59 GMT+04:00 Aaron : > There will be some strain at the monolayer/substrate interface which you > have to

Re: [SIESTA-L] substrates

There will be some strain at the monolayer/substrate interface which you have to energetically minimize. Regards, Aaron On 14/03/16 09:37, pooja pu wrote: i'll create vaccum...but how to put a monolayer on the substrate??? On Mon, Mar 14, 2016 at 2:52 PM, Максим Арсентьев

Re: [SIESTA-L] substrates

i'll create vaccum...but how to put a monolayer on the substrate??? On Mon, Mar 14, 2016 at 2:52 PM, Максим Арсентьев wrote: > add vacuum layer upwand the monolayer and substrate, so you can get this > calc > > 2016-03-14 11:25 GMT+04:00 pooja pu

Re: [SIESTA-L] substrates

add vacuum layer upwand the monolayer and substrate, so you can get this calc 2016-03-14 11:25 GMT+04:00 pooja pu : > hello gud people, > > with regards > > To all siesta users noble metal monolayers are not stable in free standing > but are stable with substrates,. >

[SIESTA-L] substrates

hello gud people, with regards To all siesta users noble metal monolayers are not stable in free standing but are stable with substrates,. so, my querry is that how can we do monolayer with substrate calculationhow to simulate this system plz send if any example file... Thanks for