Messages

46

General Questions and Answers / Re: Kramers-Kroning relation

« on: January 4, 2019, 08:30 »

How do you calculate the dipole matrix? What does E_nm represent ?

47

General Questions and Answers / Re: Kramers-Kroning relation

« on: January 3, 2019, 12:09 »

http://docs.quantumwise.com/manuals/Types/OpticalSpectrum/OpticalSpectrum.html
Why this page is not available?

Did you change the documentation?

48

General Questions and Answers / Re: Relative Energy vs. Reaction Pathway

« on: December 21, 2018, 11:09 »

Okay, I understand...

Thank you for all the information !!

Best_
Dipankar

49

General Questions and Answers / Re: Relative Energy vs. Reaction Pathway

« on: December 21, 2018, 10:27 »

NEB methodology can find the energy barrier for any process that is contingent on one or more atoms moving in a constrained way from one stable state to another.

1) Do you employ the harmonic approximation to TST (transition state theory) ?
How the entropic effects are included?

2) What is a 'dividing surface'?
 

50

General Questions and Answers / Re: Relative Energy vs. Reaction Pathway

« on: December 11, 2018, 09:55 »

1) Can it show the activation barrier during any surface-site reaction ?
2) How to deduce the thermodynamical (/or, kinetic) stability  of such reactions?

Best_
Dipankar

51

General Questions and Answers / Re: Relative Energy vs. Reaction Pathway

« on: December 5, 2018, 14:21 »

Okay... Thank you Ulrik !

52

General Questions and Answers / Relative Energy vs. Reaction Pathway

« on: December 5, 2018, 13:25 »

Hello,

How can we plot 'Relative Energy' vs. 'Reaction Pathway' using ATK? Do you have any tutorial available ?

Best_
Dipankar Saha

53

General Questions and Answers / Re: Legends @ Projected DOS

« on: November 5, 2018, 10:06 »

I repeat_
Does del_VH portray any physical phenomenon which is not captured by del_VE?
 
How does the vacuum region included in any system, largely effect the VH?

Thanks and Regards_
Dipankar

54

General Questions and Answers / Re: Legends @ Projected DOS

« on: November 3, 2018, 13:48 »

Okay... / Thanks for the information.

Besides, I also wanted to know_
why have you incorporated del_VH and del_VE separately ? Does del_VH portray any physical phenomenon which is not captured by del_VE?

Best_
Dipankar

55

General Questions and Answers / Re: Legends @ Projected DOS

« on: November 2, 2018, 16:05 »

Does that help? I don't find any option there...!

56

General Questions and Answers / Legends @ Projected DOS

« on: November 2, 2018, 11:48 »

Hello,

I just wanted to know_
how can I remove the display of legends on a "Projected Density of States"  diagram ?

Thanks and Regards_
Dipankar

57

General Questions and Answers / Re: Fat Band Analyzer

« on: October 30, 2018, 13:45 »

Good news .
So how can I do that?

If you made an interface, you must be having tags for the left and the right interfacing atoms.
E.g. :

bulk_configuration.addTags('Left Interface',  [.... no. of atoms....])
bulk_configuration.addTags('Right Interface', [.... no. of atoms....]) .

Then you need to modify  the "Fat Bandstructure" analysis details as_
projections=ProjectOnTags,

Thus the projection will be for_  'Left Interface' / 'Right Interface'  .
 

58

General Questions and Answers / Re: Fat Band Analyzer

« on: October 30, 2018, 13:31 »

Did you do it with 'Scaled points' style or 'Lines'? I was able to tune the band thickness after switching to 'Scaled points', at least for the test calculation I did.

Yeah... it is better to opt for 'scaled points' and "ProjectOnOrbitalsByElement" (instead of "ProjectOnElements").

It would be helpful to debug these thing, if you let us know what version of QuantumATK you are using and on which operating system running it.

Version 2018.06-SP1-1
Linux

If possible, please post your python script.

I will send you the script.


Best_
Dipankar Saha

59

General Questions and Answers / Re: Fat Band Analyzer

« on: October 29, 2018, 11:03 »

The band structure is correctly given, as well as the projections visualized with fat bands.

Okay... That's fine!

As I said the projections are correctly computed.

Thank you for the information.

Best_
Dipankar

60

General Questions and Answers / Re: Total free energy

« on: October 29, 2018, 10:56 »

Okay... I understand. Thank you!