[SIESTA-L] Convergence criteria of mesh cut off 0.01 eV

Dear all During mesh cutoff convergence study for graphene I am using 0.01 eV as a convergence criteria. Is that ok? please guide me. Thank u Regards Riya

Re: [SIESTA-L] Simulating graphene ripples using siesta MD

Hi Zara, You can check out the following paper for the same simulation with SIESTA: Interplay between geometrical structure and electronic properties in rippled free-standing graphene. Physical Review B, 83(16), 165434 (2011). Best, Pouya - Original Message - From: "ZARA NBSH"

Re: [SIESTA-L] Simulating graphene ripples using siesta MD

Thanks, How many atoms can I have in my simulation? Can I study adsorption of atoms on graphene surface using MD? Would you please give me a good reference of MD simulation of siesta Best regards, Zara On Tue, May 17, 2016 at 12:22 PM, Emilio Artacho wrote: > yes > > On May

Re: [SIESTA-L] Simulating graphene ripples using siesta MD

yes > On May 17, 2016, at 9:34 AM, ZARA NBSH wrote: > > Dear all, > I would like to simulate the graphene ripples using molecular dynamics. > Can I use MD package of siesta to do that? > > Best regards, > Zara -- Emilio Artacho CIC nanoGUNE Consolider, and Cavendish

[SIESTA-L] Simulating graphene ripples using siesta MD

Dear all, I would like to simulate the graphene ripples using molecular dynamics. Can I use MD package of siesta to do that? Best regards, Zara