Recent Posts

1

Questions and Answers / Re: Problem in brillouin zone viewer

« Last post by hsuya on Today at 06:10 »

I just followed these steps to make this supercell:-
1. Selected MoS2 from builder
2. Then deleted one MoS2
3. Repeat MoS2 in 4x in B and 4x in A
4. Swap axes C<->A and Z<->X

Could you suggest what should I change here?

2

Questions and Answers / Re: Convergence of simulation

« Last post by hsuya on Today at 06:04 »

Thank you! I did not know about it before.

3

Questions and Answers / Re: Convergence of simulation

« Last post by Petr Khomyakov on Yesterday at 23:13 »

Adding Calculator and no Optimize Geometry means that ones does a single SCF calculation for a static, initial structure.

4

Questions and Answers / Re: Problem in brillouin zone viewer

« Last post by Petr Khomyakov on Yesterday at 23:10 »

Your unit cell type is not hexagonal, this is why Brillouin zone is not recognized as that related to hexagonal lattice, meaning that no K or other special k-points would be visualized.

5

Questions and Answers / Re: Convergence of simulation

« Last post by hsuya on Yesterday at 11:28 »

Okay so how do I do a single SCF calculation? I did not find any option for that. Do we have to modify the script or something?

6

Questions and Answers / Re: how to makes DOS smooth.

« Last post by hsuya on Yesterday at 11:13 »

Thank you

7

Questions and Answers / Re: Problem in brillouin zone viewer

« Last post by hsuya on Yesterday at 11:13 »

Here is the attached file for the unit cell

8

Questions and Answers / Re: Convergence of simulation

« Last post by Petr Khomyakov on Yesterday at 09:31 »

You just do not do optimization. QuantumATK will do a single SCF calculation for a fixed (initial) structure. You then run this calculation multiple times with different settings, e.g., gradually increasing k-point sampling; the same for other settings. In each run, you have to compute, e.g. total energy or any other physical quantity of your interest. That should be eventually converged within some tolerance (accuracy) that you set - it is your decision based on the needs of your particular study.   

9

Questions and Answers / Re: how to makes DOS smooth.

« Last post by Petr Khomyakov on Yesterday at 09:26 »

Here it is https://docs.quantumatk.com/manual/Types/DensityOfStates/DensityOfStates.html. The new link to our documentation is https://docs.quantumatk.com, you may then do searching for information (e.g., for Density of States) as usual.

10

Questions and Answers / Re: Problem in brillouin zone viewer

« Last post by Petr Khomyakov on Yesterday at 09:25 »

Please also attach the corresponding script, because it is likely that Unit cell type is just set incorrectly, as it should be Hexagonal for MoS2. You may also check it yourself and set to Hexagonal if it is not.