Messages

31

General Questions and Answers / Re: Virus detection

« on: March 13, 2020, 17:24 »

Hi,

I converted the HIV virus *.cif file that I got from: https://www.rcsb.org/3d-view/4XFZ to *.py file.

You can download it here and then import it into VNL.

Since I am not expert at HIV virus, please check the link and structure before doing your simulations.

 

32

Installation and License Questions / Re: Cannot download the last version

« on: March 11, 2020, 01:05 »

I tried to download it from https://solvnet.synopsys.com

33

Installation and License Questions / Cannot download the last version

« on: March 10, 2020, 16:33 »

Hello,

The last version of QuantumATK (2019.12-SP1) cannot be downloaded. I tried several times and got the following errors:

HTTP/1.1 404 Object Not Found

The requested URL was not found on this server.

Please fix the issue.
Thanks.

34

General Questions and Answers / Projection on n quantum number

« on: December 19, 2019, 18:05 »

Hello,

As I read on the following link, we can use Projection on l and m quantum numbers.
Is it possible to use projection function for n quantum number too (e.g. n_quantum_numbers=[5])?

https://docs.quantumatk.com/manual/Types/Projection/Projection.html

Thanks,

35

General Questions and Answers / NPT calculation

« on: November 18, 2019, 13:15 »

Dear ATK experts,

Is it possible to consider NPT calculation in MD for slab configuration?
Because I need to decrease the pressure in my system up to 10**(-10)mbar but I have a slab system.

Thanks for your help.

36

General Questions and Answers / Phonon bandstructure

« on: September 10, 2019, 12:50 »

Hello,

I am looking to find a way to reducing RAM occupation when I am running Phonon bandstructure calculation. I access 100Gb RAM, however when I run my simulation I got an error related to shortage of RAM capacity.
I changed the parameters in my input script but still I need to find a way to reduce RAM occupation. If it is possible, please let me know how I can modify the Dynamical Matrix block for possible performance on my computer. I used DFT for my aim in ATK 2019.3.

Thanks for your support.

37

General Questions and Answers / Re: Noncollinear Mulliken Population

« on: July 30, 2019, 11:27 »

Thank you Daniele. But my question is about the Unit of the total spin magnetic moment in output file.

38

General Questions and Answers / Noncollinear Mulliken Population

« on: July 26, 2019, 14:27 »

Hi,

In the output of Mulliken Population for Noncollinear calculation, we can find the total Spin Magnetic Moment. What is the unit of the value? is it atomic unit or SI?

Thanks

39

General Questions and Answers / Re: BeO unit cell

« on: July 24, 2019, 13:01 »

Hi,

You can use Databases Tool and select Be and O atoms to find different available structures. Then you can import it and do your simulations.

40

Installation and License Questions / connect to license server

« on: July 11, 2019, 14:35 »

Hello,

I am looking to find a way to connect ATK 2019-03-SP1 to license server via command line in linux. I know that it is possible very easy via graphical interface but I cannot access it in my machine. Please help me to do that in linux terminal.

Thanks

41

General Questions and Answers / Re: Li+

« on: June 14, 2019, 14:24 »

I need to deliver lithium ion directly in my calculations. I think I need a pseudopotential for this aim.

42

General Questions and Answers / Li+

« on: June 13, 2019, 11:36 »

Hello,

I am looking to find a way to import Li+ in my calculations. Is it possible to do that in ATK?

Thanks

43

General Questions and Answers / Calculating topological invariants

« on: April 9, 2019, 12:31 »

Dear ATK experts,

I want to know that is it possible to use output of ATK for Z2Pack (http://z2pack.ethz.ch/doc/2.1/index.html) to calculate topological invariants? if yes please help me to do that.
Otherwise, as a suggestion please add it in the next version of ATK.
Thanks

44

General Questions and Answers / Re: Fatband-Spin.Y

« on: March 14, 2019, 15:54 »

I will sent it via supporting section of Quantumwise.

45

General Questions and Answers / Fatband-Spin.Y

« on: March 12, 2019, 11:29 »

Dear ATK expert,

I calculated the Fatband for Spin.Y and I got the attached picture. I just want to ask that do the red and blue lines correspond to projection of  Spin Up and Down or there is another meaning for these two colors?