Topics

1

General Questions and Answers / Random Swap of Elements

« on: May 7, 2024, 14:38 »

Hi everyone,

How to randomly swap 2 elements in a alloy using Quantum ATK?

Thank you

2

General Questions and Answers / Building type 1, 2, 3 quaternary heusler alloy

« on: April 22, 2024, 17:00 »

Hi everyone,

How to build type 1, 2, 3 quaternary heusler alloy with varying composition?

Thanks

3

General Questions and Answers / Length of left and right electrode

« on: January 26, 2024, 10:22 »

Hi everyone,

During device building, the length of left and right electrodes are sometimes unequal. How to make that equal? On what factors the length depends?

4

General Questions and Answers / Output file of IV is not printing

« on: January 24, 2024, 11:03 »

Hi everyone,

I am trying to calculate IV, but I can't find any output file and my job is showing running. I can see the values in the running file but at the end there is no printed IV data. I am attaching screenshot for your reference. Please help.

5

General Questions and Answers / Device design

« on: January 12, 2024, 14:02 »

Hi,

I want to design below attached hetero structure device and further want to calculate IV. Please let me know how to design this type of device. My main concern is to design device having leads on the top of device only.

Thanks

6

General Questions and Answers / Optimize Cell Error

« on: January 5, 2024, 13:15 »

Hi,

I am getting below error while doing optimization. I am using version 2022.12.
TypeError: OptimizeGeometry() got an unexpected keyword argument 'optimize_cell' application

Thanks

7

General Questions and Answers / Error: TIME LIMIT

« on: January 2, 2024, 11:53 »

Hello everyone,

A very happy new year.

I am getting below error while doing calculation. Please help me.

srun: Job step aborted: Waiting up to 602 seconds for job step to finish.
slurmstepd: error: *** STEP 43709647.0 ON r6 CANCELLED AT 2023-12-23T19:20:09 DUE TO TIME LIMIT ***

8

General Questions and Answers / Manual magnetic moment variation and device creation with interface

« on: December 6, 2023, 12:24 »

Hi everyone,

Is it possible to change the magnetic moment of a hetero structure device manually (let's say 0.4, 0.5. ...etc.), instead of calculating it. Also, is it possible to create an interface like Silver electrode (left electrode), then silver copper (central region) and then copper (right electrode).

Thank you

9

General Questions and Answers / Difference between building interface and heterostructure

« on: December 4, 2023, 14:09 »

Hi everyone,

I want to know if building interface and hetero structure are same thing or different? I want to create a hetero structure but the tutorial is all about building interface. Please advise.

Thanks

10

General Questions and Answers / Band structure of heterostructure

« on: December 4, 2023, 13:40 »

Hi,

How to calculate band structure of heterostructure. Please let me know the step by step procedure as I never did such type of calculations.

Thanks

11

General Questions and Answers / Error: Calculation not providing result

« on: November 29, 2023, 11:23 »

Hi,

I am calculating band structure of a hetero structure but the calculation is not stopping and running from 4 days. Please help me. I am attaching screenshot of my settings.

Thanks

12

General Questions and Answers / Monolayer CrI3 cif file

« on: October 30, 2023, 14:10 »

Hi everyone,

Please provide the CIF file of Monolayer CrI3. The CIF file on materials project database is not providing results consistent with previously reported results.

Thanks