Messages

46

General Questions and Answers / Problem in functionalization of rgo

« on: December 19, 2019, 05:33 »

I am trying to functionalize rgo nanosheet with OH group however on performing geometry optimization it is moving away by breaking the bond. Please help. Also my nanosheet looks different from those in reported papers. Is something wrong with my structure?

47

General Questions and Answers / Re: How can I do periodic boundary conditions?

« on: December 11, 2019, 07:12 »

Thanks for the updating the link however can you help with how to implement the periodic boundary conditions here?

48

General Questions and Answers / Re: How can I do periodic boundary conditions?

« on: November 29, 2019, 06:34 »

This link is not working. Could you please share an updated one?

49

General Questions and Answers / Difference in making graphene nanosheet using repeating and using plugin

« on: November 29, 2019, 06:20 »

• Will there be a difference if I used nanosheet plug-in in ATK to create a graphene nanosheet instead of manually doing.
• I am having confusion in manually making a nanosheet cause I always end-up in create a graphene nanoribbon, is there any tutorial or could you help me with the same?

50

General Questions and Answers / Error with geometry optimization of rGO

« on: November 26, 2019, 08:02 »

I am trying to perform the geometry optimization of rGO however I am getting an error "No Pair Potential found" . Please find the script and error file in the attachment.

51

General Questions and Answers / Incorporating periodic boundary condition in monolayer

« on: November 13, 2019, 06:26 »

How do I incorporate a periodic boundary condition in a monolayer for studying it's physisorption properties?

52

General Questions and Answers / Re: Creating a supercell from unit cell

« on: November 13, 2019, 06:18 »

Can you help me with the "relaxing of structure"? What does it mean and how to do it?

53

General Questions and Answers / Is density mesh cut-off and convergence criterion for energy same?

« on: November 13, 2019, 06:10 »

I read somewhere that

The total energy was converged to be better than 10meV for a plane wave cutoff of 500eV.
The convergence criterion for energy is chosen to be 104 eV between two consecutive steps...

1. So is the convergence criterion speaking about dE?
 2. Also how do I incorporate the above statements in my ATK script?
 3. And what does the part "...the total energy was converged to be better than 10meV..." mean?

54

General Questions and Answers / Creating a supercell from unit cell

« on: November 11, 2019, 05:44 »

Can I optimize a unit cell and then use the same as a supercell? Would it be  a valid approach. I am thinking of creating a 4x4x1 MoS2 supercell by optimizing a unit cell.

55

General Questions and Answers / Re: The Slater-Koster parameters file Mo-Mo.skf was not found.

« on: November 11, 2019, 05:41 »

Is there any other alternative for using these?

56

General Questions and Answers / Re: Bonds disappearing after optimisation

« on: November 6, 2019, 14:12 »

It converged properly however I did not understand why the bonds disappeared.

57

General Questions and Answers / Bonds disappearing after optimisation

« on: November 6, 2019, 14:11 »

I tried to run geometry optimization and it converged however all the bonds disappeared.

58

General Questions and Answers / Re: SCF Loop restarting again

« on: October 31, 2019, 11:53 »

Okay so the 200 optimization steps means 200 SCF loops.

59

General Questions and Answers / Re: SCF Loop restarting again

« on: October 31, 2019, 10:35 »

Thanks I will keep this in mind.
So when the  "Max. Force (eV/Ang)" will be equal or less than 0.03 eV/Ang  geometry optimization will be complete??

60

General Questions and Answers / Re: SCF Loop restarting again

« on: October 31, 2019, 06:08 »

I enabled preconditioner as you asked and now it is converging. However it has been running for a long time, is it usual for this loop to run over and over again while optimizing geometry.