Recent Posts

1

General Questions and Answers / Re: Band Structure

« Last post by Jahanzaib on Today at 01:41 »

Hello Expert
Is there a way to change the colors for spin up and down bands in the given figure below? I have checked and tried and I haven't find anything to change color. Please see the attached pictures.

Im previous discussion, I was interested to extract BS using python code?

2

General Questions and Answers / Re: Heat capacity of spin-up and spin-down electrons

« Last post by Anders Blom on Yesterday at 01:31 »

You can get the (electron) thermal conductance from the transmission spectrum. I'm not sure if heat capacity makes sense to define for an interface, it's usually a material property.

3

Installation and License Questions / Re: Unable to connect license server

« Last post by Anders Blom on Yesterday at 01:27 »

You probably need to ensure the relevant ports are open in any firewall between the client and the license server. In particular you need to accept incoming connections to the Windows machine on the server and vendor ports for TCP traffic. If this is not possible due to security rules etc, I would recommend placing a separate license server on the cluster itself.

4

Installation and License Questions / Unable to connect license server

« Last post by chanaprom on November 7, 2024, 15:15 »

Dear all,
I am trying to connect QuantumATK2024.09 from a cluster to my license server installed in Windows. Unfortunately, I obtained the following error:

Cannot check out base license. SCL error message:
Cannot connect to license server system.
 The license server manager (lmgrd) has not been started yet,
 the wrong port@host or license file is being used, or the
 port or hostname in the license file has been changed.
FlexNet Licensing error:-15,570.  System Error: 115 "Operation now in progress"

Could you suggest some solutions to this problem, please? However, as I checked by installing QuantumATK on a computer that is on the same network, the license connection works well.

Thank you in advance!

5

General Questions and Answers / Group velocity for thermoelectric transport properties

« Last post by Sakthi@07 on November 7, 2024, 06:36 »

How to calculate group velocity for thermoelectric devices?

6

General Questions and Answers / Re: error in submitting the job

« Last post by Anders Blom on November 7, 2024, 00:20 »

This is a local error related to your cluster setup, nothing to do with QuantumATK.

7

General Questions and Answers / Re: Installation instructions

« Last post by Anders Blom on November 7, 2024, 00:19 »

https://docs.quantumatk.com

8

General Questions and Answers / Re: Not able to generate the Effective Mass Analyser file

« Last post by Anders Blom on November 7, 2024, 00:19 »

I double-checked the workflow and although it's a bit briefly described, it should be correct and clear. Maybe you forgot to update the filename simply, in which case the effective masses are stored in the original file Si-bandstructure-HSE06.hdf5?

9

General Questions and Answers / Re: Compute Hall coefficient and Hall conductivity tensors

« Last post by Anders Blom on November 7, 2024, 00:11 »

I don't think so, I think it squashes all contributions into a single number (well, tensor).

10

General Questions and Answers / Re: Compute Hall coefficient and Hall conductivity tensors

« Last post by physics on November 5, 2024, 15:02 »

Hi,

Thank you for your reply.

Can I calculate the up-up, down-down, up-down, and down-up components of Hall coefficients?