Topics

16

General Questions and Answers / Interface Builder

« on: January 15, 2019, 10:22 »

Hi,

@ Interface Builder _ "QuantumATK 2018.06"
What is the algorithm used for lattice matching?

Best_
Dipankar
 

17

General Questions and Answers / Electric field

« on: January 8, 2019, 10:10 »

Hello,

For a bulk structure, can we apply vertical electric field  (in out of the plane direction) ?

Best_
Dipankar

18

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

19

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

20

General Questions and Answers / Total free energy

« on: October 27, 2018, 14:18 »

Hi,

How the 'Total free energy' is different from the 'Total energy (broadening->0)' ?

Thanks and Regards_
Dipankar

21

General Questions and Answers / Fat Band Analyzer

« on: October 23, 2018, 09:16 »

Hi,

What do you mean by saying_
'Min. value =  0 / Max. value =  1' for any projected band?

Best_
Dipankar

22

General Questions and Answers / Broadening @ Opt. Spctrm.

« on: October 13, 2018, 13:24 »

What is role of broadening in order to obtain "Optical Spectrum" ?  How the default value is set to  0.1 eV?

Best_
Dipankar

23

General Questions and Answers / Fuzz Factor

« on: October 12, 2018, 12:52 »

What is the role of "Fuzz Factor" (@ Bonds) ?

Best_
Dipankar

24

General Questions and Answers / Wigner Seitz scheme @ Phonon Calculation

« on: October 10, 2018, 12:37 »

Hi,

How the Wigner-Seitz scheme is different form the Frozen phonon calculation? Can it be applied to a cell having defects?

Please provide some references!

Best Regards_
Dipankar saha

25

General Questions and Answers / Gr¨uneisen parameters

« on: October 4, 2018, 12:41 »

Hi,

Can we plot mode-dependent Gr¨uneisen parameters along the high symmetry points of BZ ??

Best_
Dipankar

26

General Questions and Answers / Projected Local Density of States

« on: October 1, 2018, 09:33 »

Hello,

While calculating "Projected Local Density of States" for a device structure, we find two methods, e.g. Local DOS and Device DOS.
How these two are different in the context of "Projected Local Density of States (for a device)" calculation?

Best_
Dipankar Saha

27

General Questions and Answers / BRR/ PseudoDojo

« on: September 6, 2018, 11:15 »

Hi,

1) How the Bulk Rigid Relaxation (BRR) method works?

2) Can you provide the details of "PseudoDojo potential" ?

Best_
Dipankar

28

General Questions and Answers / Broadening temperature

« on: August 31, 2018, 09:58 »

Hi,

In basic settings/ numerical accuracy, the broadening temperature is set to 1000 K. However, considering the electrode parameters, the temp. value is 300 K.      How these two values are different?

Best_
Dipankar Saha

29

General Questions and Answers / Repetition score/ Electrode lengths

« on: August 31, 2018, 09:37 »

Hi,

What does the repetition score mean?  What do the repetition scores e.g. 102, -21, -48, etc. refer to  (while selecting the electrode lengths)?

Best_
Dipankar

30

General Questions and Answers / Pseudopotentials and Basis sets @ ATK

« on: October 6, 2017, 13:28 »

Hello,

It will be helpful if you provide further details regarding :~

1)
"For our other pseudopotentials the basis sets are generated on the fly with the selected exchange-correlation potential, thus, even if the pseudopotential is not generated for the exchange-correlation functional the basis set will conform to the exchange-correlation functional"

https://docs.quantumwise.com/manuals/technicalnotes/atk_pseudo_basis/atk_pseudo_basis.html


What are these basis sets generated on the fly? How they are different from the basis sets provided in the original package?


2)
How do you define the "medium" basis set for SG15 ?? (For example,  if we take "Si" , the description is_ 3S, 3P, 3D, 2P, 3S, 1S )

Best_
Dipankar