Messages

1

General Questions and Answers / Re: optimize_cell flag Error

« on: October 5, 2023, 09:51 »

Looks like you are running the script with an older version than the one used to generate the script. The "optimize_cell" keyword was added in one of the more recent releases, so older releases would not recognize it.

2

Installation and License Questions / Re: Installing QuantumATK-U-2022.12-Linux64.bin

« on: June 7, 2023, 13:46 »

Hi Frank, your previous inquiries had not reached our dashboard, but I could find them in the system when I knew what I was looking for. I'm sorry about that. We'll investigate why they got lost in transit.

3

General Questions and Answers / Re: Hamiltonian Derivatives

« on: April 18, 2023, 09:52 »

Note that Hamiltonian Derivatives repeats your input cell to create a supercell, so it is expected that it will take a long time, especially with tight calculator settings.

4

General Questions and Answers / Re: Software does not open

« on: April 18, 2023, 09:46 »

The issue is most likely related to your graphics driver, you can check here for possible solutions: https://docs.quantumatk.com/faq/faq_technical_graphics.html

If you need further assistance, please file a case on SolvnetPlus so we can go in-depth on your specific setup.

5

General Questions and Answers / Re: No mpiexec.hydra file in .../QuantumATK-U-2022.12/libexec

« on: March 29, 2023, 15:05 »

That's correct, the shipped mpiexec has moved to a different location, starting from the U-2022.12 release

6

General Questions and Answers / Re: QATK unable to read files

« on: March 29, 2023, 14:59 »

I agree with the recommendation that you should create a sub-folder for each  project with a limited number of files, but with the new framework, you can go up to the limit of 100,000 files per project without significant performance degradation. 

7

General Questions and Answers / Re: Medium basis set for PseudoDojo Pseudopotentials

« on: March 28, 2023, 15:07 »

You may also consult the documentation page describing the various pseudopotentials and basis sets available in QuantumATK: https://docs.quantumatk.com/manual/technicalnotes/atk_pseudo_basis/atk_pseudo_basis.html

8

General Questions and Answers / Re: Forcefield potential for dopant diffusion simulation in Si

« on: February 20, 2023, 09:45 »

Hi Jiwon

Yes, our ML-FF features (MTP) is what we suggest to use for this problem.

9

General Questions and Answers / Re: Job manager is not opening

« on: January 9, 2023, 10:42 »

Most likely the data-files are corrupt. I am not sure exactly where they are in such an old version, but they should be in $USER/.vnl/job-manager or something like that. Delete all of them except for machines.hdf5. You will lose information about running jobs, but your machine definitions will still be available. We re-designed the data-structure in T-2022.03 to avoid this problem, so I suggest upgrading to a newer version.

10

General Questions and Answers / Re: USPP in ATK

« on: January 9, 2023, 10:37 »

That's correct, we have chosen to support PAW instead, in addition to our original NC-PP implementation.

11

General Questions and Answers / Re: LDOS calculation of a spin-polarized bulk in older version

« on: December 5, 2022, 15:04 »

No, the LocalDensityofStates was not present in the O-2018.06 version. As far as I remember, it was introduced in the Q-2019.12 version, so you could try that one. We recommend upgrading to the newest version, U-2022.12 just came out today.

12

General Questions and Answers / Re: AKMC License

« on: August 9, 2022, 14:05 »

Please use SolvnetPlus for license-related issues. As an answer to your general question, no, there is not a specific license required for the AKMC module.

13

General Questions and Answers / Re: Why "Combinedcalculator" is not defined in ATK2020?

« on: April 27, 2022, 22:00 »

The CombinedCalculator was first introduced in the S-2021.06 release. I suggest you upgrade to the new T-2022.03 release to get the full functionality of QuantumATK.

14

Installation and License Questions / Re: Cannot use more than 10 nodes: Licensed number of users already reached.

« on: February 22, 2022, 08:45 »

Yes, it does indeed look like you run out of dp licenses. Please file a ticket on SolvnetPlus, there we can better help with license-related questions.

15

General Questions and Answers / Re: Use of Hybrid functional in device calculation with spin-orbit interaction

« on: September 17, 2021, 10:36 »

Hi Sumit

NEGF calculations with hybrid functionals and spin-orbit is not yet supported, but it is planned and we hope to include it in the next release.

Best regards
Ulrik