1
General Questions and Answers / Re: TorchX_MACE_MP_0_L0_2023
« on: November 18, 2024, 23:11 »
Yes, it was added to W-2024.09
Show Posts
This section allows you to view all posts made by this member. Note that you can only see posts made in areas you currently have access to.
2
General Questions and Answers / Re: Band Structure
« on: November 18, 2024, 23:11 »
Spin-polarized? If so, make sure to only extract one spin component at the time using bs.evaluate(spin=Spin.Up)
3
General Questions and Answers / Re: Heat capacity of spin-up and spin-down electrons
« on: November 9, 2024, 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.
4
Installation and License Questions / Re: Unable to connect license server
« on: November 9, 2024, 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.
5
General Questions and Answers / Re: error in submitting the job
« 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: Not able to generate the Effective Mass Analyser file
« 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?
8
General Questions and Answers / Re: Compute Hall coefficient and Hall conductivity tensors
« on: November 7, 2024, 00:11 »
I don't think so, I think it squashes all contributions into a single number (well, tensor).
9
General Questions and Answers / Re: Band Structure
« on: October 31, 2024, 20:23 »
You can always extract the eigenvalues and k-points using the evaluate() and kpoints() methods on the band structure object (see https://docs.quantumatk.com/manual/Types/Bandstructure/Bandstructure.html), but recreating the plot with correct horizontal axis etc is quite complex, esp. when you have a non-trivial path in the Brillouin zone.
10
General Questions and Answers / Re: Band Structure
« on: October 30, 2024, 21:26 »
The easiest way to plot bands and DOS next to each other is in the GUI. You can drag and drop one of the plots onto the other to combine them.
11
General Questions and Answers / Re: Job suddenly stop and Segmentation fault
« on: October 30, 2024, 20:20 »
Hard to say without any input script. Also, if you run very many parallel processes on the same node, you can still use quite a lot of memory. In 95% of all cases, this error means out of memory.
12
General Questions and Answers / Re: configuration for Training set created by random displacement parameters
« on: October 26, 2024, 00:54 »
The algorithm is complex, but these numbers are not going to be exactly obeyed, more of a guidance to the size you want. The are many different combinations of cell distortions and moving atoms going on in the internal machinery to get as good sampling as possible.
13
Plugin Development / Re: Add-on Controller Not Working
« on: October 26, 2024, 00:39 »
Such old versions are not supported anymore. There is another thread on the Forum which the plugin is attached as a standalone zip file
https://forum.quantumatk.com/index.php?topic=12074
Tip: search from the main page of the Forum, you would easily have found this, but when you search on a message page, the results are limited for some reason. Oh and you needed to search for "TubeWrapper", not "Tube Wrapper"
https://forum.quantumatk.com/index.php?topic=12074
Tip: search from the main page of the Forum, you would easily have found this, but when you search on a message page, the results are limited for some reason. Oh and you needed to search for "TubeWrapper", not "Tube Wrapper"
14
General Questions and Answers / Re: Trying to install QATK W 2024
« on: October 21, 2024, 20:54 »
Formally it looks like you should upgrade also the server, yes, but you could give it a try first, without the OS upgrade.
Note however that CentOS (all versions) has officially reached end of life and will receive no future security upgrades etc, so using this distribution for any prolonged period on a server is perhaps not a safe option anyway.
Note however that CentOS (all versions) has officially reached end of life and will receive no future security upgrades etc, so using this distribution for any prolonged period on a server is perhaps not a safe option anyway.
15
General Questions and Answers / Re: Trying to install QATK W 2024
« on: October 21, 2024, 19:02 »
As the error indicates you need to upgrade the license server to a newer version of Synopsys Common Licensing (SCL). I recommend 2024.06.