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Topics - pervanem

Pages: [1]
1
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?



2
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....

3
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...

4
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?

5
I installed latest QATK program (2018.06 sp1-1). but I can not see plane-wave calculator? why?
Can you help me?
Thanks

6
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.

7
Hello,
I try to perform the NEGF calaculation as shown picture3
I was perform in ATK 2016.4 version in a week.
now I can not carry out this calculation (in ATK 2017.2 and QuantumATK 2018.06). I waited more than a week. it is not be...

+----------------------------------------------------------+
+------------------------------------------------------------------------------+
|                                                                              |
| Transmission Spectrum Analysis                                               |
|                                                                              |
+------------------------------------------------------------------------------+

                            |--------------------------------------------------|
Calculating Transmission   : ==================================================

+------------------------------------------------------------------------------+
| IV-Curve Calculation                                                         |
+------------------------------------------------------------------------------+
| The current will be calculated at 10 points between 0.000 to 2.000 V.        |
| Note: The current has already been calculated at 0.000 V.                    |
| Each bias point will be calculated using 1/1 MPI process.                    |
|                                                                              |
| Bias Point  Process Group  Log File                                          |
|      0.200              0  ivcurve_0.20000V.log                              |
|      0.400              0  ivcurve_0.40000V.log                              |
|      0.600              0  ivcurve_0.60000V.log                              |
|      0.800              0  ivcurve_0.80000V.log                              |
|      1.000              0  ivcurve_1.00000V.log                              |
|      1.200              0  ivcurve_1.20000V.log                              |
|      1.400              0  ivcurve_1.40000V.log                              |
|      1.600              0  ivcurve_1.60000V.log                              |
|      1.800              0  ivcurve_1.80000V.log                              |
|      2.000              0  ivcurve_2.00000V.log                              |
+------------------------------------------------------------------------------+

 
after that, how long is the calculation? I passed more than a week but it was not finished...
am I doing wrong? i am making a mistake?

please, can you help me?

8
 Hi,
I want to calculate electrical condutivities of complexes (m -DNA).
What should I do for it?
For this, is it suitable following devices? :-\
can you help me?
thanks you.

note: complex was optimized in gausian 09 (LANL2DZ and 6-311G++dp basis sets  was used for metal and other atoms, respectively)

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