Messages

211

General Questions and Answers / Re: Script to convert electron density to charge density?

« on: May 26, 2022, 15:50 »

What do you mean by charge density? I think mostly electron density is useful quantity. Also, i you want differences you can you can use electron difference density or mulliken charge or bader charge analysis.

212

General Questions and Answers / Re: Band, dos and pdos doesn't match

« on: May 16, 2022, 10:58 »

Can you kindly plot DOS, PDOS seperately along with Legend for orbitals in PDOS?

213

General Questions and Answers / Re: Including the gravity effect in MD simulations!

« on: May 8, 2022, 09:20 »

Though gravity can be neglected, still how to use hook function in MD simulations?

214

General Questions and Answers / Interface between Nickel and Graphene

« on: May 8, 2022, 09:19 »

I was learning to make an interface between graphene and nickel from the QATK Tutorials. I exactly followed the steps but didn't get the end structure as expected from tutorials. Kindly help and let me know where am I possibly doing wrong.

The one with black background is what I get. It is seen during shift surfaces when i use z=2, the nickle atom lifts with graphene but in tutorials nothing such happens.

215

General Questions and Answers / Re: Interface between Graphene & Mos2

« on: May 8, 2022, 09:12 »

But I am not making anhy device. So cant use optimize device configuration. It is just two materials.

216

General Questions and Answers / Re: Related to Optimize Geometry

« on: May 8, 2022, 08:59 »

The MOvement will be only within lattice. I guess it is like the box dimensions remain same but whatever is inside box rearranges

217

General Questions and Answers / Convergence issues

« on: April 25, 2022, 11:26 »

I see in some paper they use surface energy convergence to check how many layers of active material is needed for proper calculations however when electrode convergence is required they use LDOS, local density of states to check after how many layers it is not changing.
My question is why LDOS is used for electrode convergence and surface energy for active material?

218

General Questions and Answers / Interface between Graphene & Mos2

« on: April 17, 2022, 09:54 »

I am trying to optimize the shift between MoS2 & Graphene interface but there is no forcefield. How do I find the optimum distance between the two surfaces?