Recent Posts

1

General Questions and Answers / Re: How to Initialize from a converged state

« Last post by dmicje12 on Today at 06:01 »

[16547.681714] quantumatk[113938]: segfault at 100000009 ip 000079a194d08280 sp 00007fff5bf16218 error 4 in libQt5Gui.so.5.15.12[79a1948e5000+466000] likely on CPU 91 (core 43, socket 1)
Hello!
I found the crash report of coredump
Is there any solution to this?
The QATK version I use is 2024.09 and the OS version is ubuntu24.04.
The coredump occurs when SCF has completed its convergence when calculating IVCharacteristics. When entering Calculating Transmission, it suddenly crashes. My MPI setting is 24 and the threads setting is 8. What causes the coredump?
My CPU is amd epyc7k62 x2 total is 96cores and
Ram is 512g
Thanks

2

General Questions and Answers / How to Initialize from a converged state

« Last post by dmicje12 on Yesterday at 13:43 »

Hi everyone!
Because coredump happens frequently on my server.
I confirm that my memory usage is sufficient (but I'm not sure if my ram is damaged)
I am calculating the IV of a 2-lead device. My plan is that I want my job to first converge to dE and dH 1e-2, then use this as the Initial state to calculate 1e-3, and finally converge to 1e- 4 or less, can this be done? If it can be done, how should it be done? If not, is there a similar method?
thank you

3

General Questions and Answers / Re: TorchX_MACE_MP_0_L0_2023

« Last post by Anders Blom on November 18, 2024, 23:11 »

Yes, it was added to W-2024.09

4

General Questions and Answers / Re: Band Structure

« Last post by Anders Blom 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)

5

General Questions and Answers / Re: TorchX_MACE_MP_0_L0_2023

« Last post by AsifShah on November 17, 2024, 14:48 »

Hi,

I think its available in latest 2024 package

6

General Questions and Answers / TorchX_MACE_MP_0_L0_2023

« Last post by nimamat on November 16, 2024, 10:44 »

Hello,

How can we use mace potentials (TorchX_MACE_MP_0_L0_2023)?
Everything can be loaded on this page (https://docs.quantumatk.com/manual/ForceField.html#pretrained-moment-tensor-potential-mtp-parameter-sets) except TorchX_MACE_MP* and it shows the error "NameError: name 'TorchX_MACE_MP_0_L0_2023' is not defined" in QuantumATk 2023.

Thanks in advance.

7

Installation and License Questions / Re: Error in open quantumatk

« Last post by eason1021 on November 14, 2024, 11:35 »

Hi, TSRI also give me the wrong file, could you please teach me how to solve this?

Thanks.

8

General Questions and Answers / Re: Current or current density

« Last post by physics on November 14, 2024, 08:26 »

Thank you for your reply.

9

General Questions and Answers / How to Make Multiple Channel For a GAA CNT FET & increase Source & drain Height?

« Last post by techenthusiast on November 14, 2024, 04:46 »

Dear All,


Good morning, Just to ask : How to Make Multiple Channel(At least 2)  For a GAA  CNT FET Using Quantum Atk in NEGF formation?.  With Same chirality say (10,0).Thank You.
How to increase Source & drain Height with the same chirality of CNT ?

Thank you.

10

General Questions and Answers / Re: Current or current density

« Last post by Jahanzaib on November 12, 2024, 19:57 »

The formula deals with the total current through a quantum device, where electrons are treated as wave-like entities confined to specific channels. Unlike classical transport where current density is a meaningful quantity distributed over a cross-sectional area, the concept is less useful in a quantum regime where the focus is on transmission through discrete energy levels.

For more clear concept, wait for response of @Dr Blom.