Messages

1

General Questions and Answers / Re: Connecting to license server

« on: June 12, 2023, 03:33 »

Thank you for your answer!

Does 'ip address' mean the address that comes out with '$ ip addr' or '$ ifconfig' commands in the terminal of the server with license?
I actually already tried it, but it doesn't work.
Is there any information I need to enter other than xxx.xxx.xxx.xxx?

Thank you.

2

General Questions and Answers / Connecting to license server

« on: June 9, 2023, 08:17 »

Dear Staffs and Users,

I installed a new version of QuantumATK and tried connecting to another server.
I have confirmed that it works fine on a server where the license is already installed.
The problem is when trying to connect to the server license from another server.
Could you please tell me what information should I put in these blanks(hostname&port)?

Regards

3

General Questions and Answers / Re: van-der-Waals correction in LDA

« on: January 19, 2023, 06:48 »

Thank you for your answer!

4

General Questions and Answers / Re: USPP in ATK

« on: January 11, 2023, 09:37 »

Thank you for your answer. : )

5

General Questions and Answers / USPP in ATK

« on: January 9, 2023, 01:49 »

Dear all,

I saw this topic.

https://forum.quantumatk.com/index.php?topic=669.0

Still USPP not included in ATK?

Best regards.

6

General Questions and Answers / van-der-Waals correction in LDA

« on: December 30, 2022, 06:21 »

Dear all,

There is no vdW correction in LDA in LCAOCalculator.
Unlike GGA, LDA sufficiently reflects vdW, so there is no correction? or is there correction for LDA?

Best regards.

7

General Questions and Answers / How can I add a fermi energy at the effective voltage?

« on: August 26, 2021, 03:26 »

Hello,

I want to compare the tunneling barrier of Metal/2D semiconductor contact.
So I want to add a fermi energy at the effective voltage like 2nd image (https://doi.org/10.1038/s41699-021-00251-y). But I can't find a tutorial about it.
How can I add it?

8

General Questions and Answers / Re: MD error

« on: July 1, 2021, 06:15 »

Thank you! I will take it, too

9

General Questions and Answers / Re: MD error

« on: June 29, 2021, 04:17 »

Thank you for your answer.

I made potential by referring to the parameters of several papers.
And the 'webinar' means the webinar held on 2021/6/22?
I haven't heard it yet, but I'm glad it's related to my problem.

Thank you so much. I'll listen to the webinar and try it.

10

General Questions and Answers / Re: MD error

« on: June 29, 2021, 03:52 »

Thank you for your advice.

I tested it in low temperature. Unfortunately, I found that simulation with 10K(and also 1K) results in the same error.
The speed of atoms does not exceed 0.01 Angstrom/fs just before an error occurs.
Is this just a matter of potential parameter?
There are several combinations that is not among torsion term in the potential parameter. Is this the cause?

11

General Questions and Answers / MD error

« on: June 23, 2021, 04:29 »

Hello,

I calculated a simulation of deposition of GeH4 on MoS2 with a ReaxFF potential parameter that I made.
And as soon as GeH4 got closer to MoS2, all of atom's information was deleted.

This is part of the structure information.
# Define elements
elements = [Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, .... Hydrogen, Hydrogen]

# Define coordinates
fractional_coordinates = [[ nan,  nan,  nan],
                          [ nan,  nan,  nan],
                          [ nan,  nan,  nan],
                          [ nan,  nan,  nan], ....  [ nan,  nan,  nan]]

# Define velocities
velocities = [[ nan,  nan,  nan],
              [ nan,  nan,  nan],
              [ nan,  nan,  nan], .... [ nan,  nan,  nan]]*Angstrom/fs

Is there any known cause of this kind of error? I wonder why this error is happening.
I'll put up the code and potential information together, just in case it helps.

12

General Questions and Answers / Re: How can I export the data of LDOS(no deviceconfiguration)?

« on: June 8, 2021, 03:11 »

Thank you for your answer
That was a great help!

13

General Questions and Answers / Re: How can I export the data of LDOS(no deviceconfiguration)?

« on: June 2, 2021, 09:58 »

Thank you for the details.

I have a question about the code,
What's the meaning of the [-1] in 'ldos_bulk = nlread("LDOS_Heterostructure_Au&BI2O2Se_Bilayer.hdf5", LocalDensityOfStates)[-1]' at the first paragraph

Regards

14

General Questions and Answers / Re: How to identify the bands of specific parts in bandstructure

« on: June 2, 2021, 09:42 »

Thank you for your kind reply!

15

General Questions and Answers / How to identify the bands of specific parts in bandstructure

« on: May 30, 2021, 14:04 »

Dear ATK staff,

I want to identify the bands of specific parts in bandstructure of Metal/Semiconductor Heterostructure
And I found the post of forum
https://forum.quantumatk.com/index.php?topic=4161.msg18983#msg18983

But the link of this forum is dead. So, can you give me a new tutorial or link?

Thank you.