Messages

1

General Questions and Answers / Re: the calculation did not converge to the requested tolerance (NEGF study)

« on: June 17, 2021, 02:00 »

Thanks you for reply...

2

General Questions and Answers / the calculation did not converge to the requested tolerance (NEGF study)

« on: June 13, 2021, 13:54 »

I perform NEGF calculation for substituted (-CH3) graphene nanoribbon.
But I get converge issue?
I made maximum step=1000. I also get "the calculation di not converge to the requested tolerance" warning.
I think, this should be the last solution.  it has not been solved, yet.
 then,
https://docs.quantumatk.com/technicalnotes/negf_convergence_guide/negf_convergence_guide.html
I read above linked page.

K points= 1x1x150
mesh cut-off=150
is there an easy solution?

can you help me?

3

General Questions and Answers / Re: How I change the electrode lengths (not extension)

« on: June 13, 2021, 13:24 »

thank you for reply...

4

General Questions and Answers / How I change the electrode lengths (not extension)

« on: June 10, 2021, 16:11 »

Hello,
I will perform NEGF calculation for graphene nanoribbon.
https://docs.quantumatk.com/tutorials/graphene_nanoribbon_device/graphene_nanoribbon_device.html

I could not  get a validated electrode message in validator electrode section...

Can you help me?
thanks....

5

General Questions and Answers / the align of sulfur atoms for NEGF calculation (gold-antrancenedithole-gold)

« on: December 3, 2019, 16:11 »

Hi,
NEGF calculations, I try to prepare the molecular junctions.
But I could not align sulfur atoms.
This operation was easy on older versions of ATK (as 2016, 2017).
https://www.youtube.com/watch?v=aoErF-WpU0c&t=405s

it was very difficult in QuantumATK2018.06.

Can you help me?
thanks...

6

General Questions and Answers / Can I continue the unfinished operation?

« on: January 14, 2019, 10:30 »

Hello,
I perform the NEGF calculation with 1 core.
the calculation expires more than a week. (0, 0.4, 0.8, 1.2, 1.6 and 2.0 v)
when electricity is cut off, the calculation is not completed.
Finally, the account was left half at 1.6 V.
again, I need to make a calculation from the beginning?
Can I continue the account from 1.6 V value.
Can you help me?

7

General Questions and Answers / Re: there is not QuantumATK plane-wave calculator. Why?

« on: October 3, 2018, 13:07 »

OK...thank you your reply....

8

General Questions and Answers / there is not QuantumATK plane-wave calculator. Why?

« on: October 2, 2018, 16:56 »

I installed latest QATK program (2018.06 sp1-1). but I can not see plane-wave calculator? why?
Can you help me?
Thanks

9

General Questions and Answers / Re: 2016.4 vs 2018.06 sp1

« on: September 21, 2018, 14:23 »

continued2

10

General Questions and Answers / Re: 2016.4 vs 2018.06 sp1

« on: September 21, 2018, 14:23 »

continued

11

General Questions and Answers / 2016.4 vs 2018.06 sp1

« on: September 21, 2018, 14:20 »

Hello,
I performed the NEGF calculation (IV-Characteristics)  and transmisionspectrum....
But results are different from each other...default settings are almost same 2018.06 with 2016.4..
Why? which is more accurate?
Can you help me?
 related pictures was attached.

12

General Questions and Answers / Re: NEGF calculation issue between gold electrode

« on: September 3, 2018, 15:33 »

thank you your reply...
I noticed the temperature change or other settings...
yes.. in this case,  the account will be more cost and more accurate...

13

General Questions and Answers / Re: NEGF calculation issue between gold electrode

« on: September 3, 2018, 12:02 »

I performed as shown in picture..(for 2018.06)

Note: in 2016.4, there is not transmission spectrum calculation (for device cu).

14

General Questions and Answers / Re: NEGF calculation issue between gold electrode

« on: September 3, 2018, 11:29 »

I deleted part of the file (due to max 400kb limit)

15

General Questions and Answers / Re: NEGF calculation issue between gold electrode

« on: September 3, 2018, 11:26 »

contiuned...files..